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_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) reading input pdb file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Theta5_G39-G44_v11_U-2610eb4a/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: U, 164 is fixed, fixing also its C4' atom bacause base: A, 165 is fixed, fixing also its C4' atom bacause base: A, 166 is fixed, fixing also its C4' atom bacause base: U, 167 is fixed, fixing also its C4' atom bacause base: U, 168 is fixed, fixing also its C4' atom bacause base: G, 169 is fixed, fixing also its C4' atom bacause base: C, 170 is fixed, fixing also its C4' atom bacause base: U, 171 is fixed, fixing also its C4' atom bacause base: A, 172 is fixed, fixing also its C4' atom bacause base: A, 173 is fixed, fixing also its C4' atom loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 DONE x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 280 n_atoms_counter: 280 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((......................)))))))..................._ chain: 1: _................((((....).))).........................._ chain: 1: _.........(((((((................................)))))))_ chain: 1: _....................((..............))................._ chain: 1: _......................................(....)..........._ nucl1: 6, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 5, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 4, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 3, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 2, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 1, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 0, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 19, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 18, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 17, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 16, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 15, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 14, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 13, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 12, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 11, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 10, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 9, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 21, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 21, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 20, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 38, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 43 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 55.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -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: -761.765558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.765558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.565558 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -161.093 Base-Backbone interact. energy: -3.320 local terms energy: -211.821813 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -46.703 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -758.936492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.936492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.136492 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -159.732 Base-Backbone interact. energy: -4.504 local terms energy: -204.795374 where: bonds (distance) C4'-P energy: -42.487 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -763.319962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.319962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.519962 (E_RNA) where: Base-Base interactions energy: -420.767 where: short stacking energy: -166.475 Base-Backbone interact. energy: -3.380 local terms energy: -211.373064 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -45.619 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -759.301325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.301325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.101325 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -157.194 Base-Backbone interact. energy: -3.307 local terms energy: -214.110878 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -133.200 (S_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: -759.207997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.207997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807997 (E_RNA) where: Base-Base interactions energy: -415.956 where: short stacking energy: -161.275 Base-Backbone interact. energy: -2.937 local terms energy: -208.915562 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -31.179 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -746.186195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.186195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.386195 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -156.434 Base-Backbone interact. energy: -2.680 local terms energy: -206.151530 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -30.468 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: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -734.235998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.235998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.635998 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -160.892 Base-Backbone interact. energy: -3.313 local terms energy: -198.385202 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -45.225 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: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -740.377272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.377272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977272 (E_RNA) where: Base-Base interactions energy: -400.091 where: short stacking energy: -149.298 Base-Backbone interact. energy: -3.199 local terms energy: -205.687648 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -44.660 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: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -746.308207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.308207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.508207 (E_RNA) where: Base-Base interactions energy: -411.064 where: short stacking energy: -152.498 Base-Backbone interact. energy: -3.055 local terms energy: -204.388771 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -31.259 tors. eta vs tors. theta energy: -40.166 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -738.381493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.381493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.381493 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -149.076 Base-Backbone interact. energy: -4.046 local terms energy: -202.997734 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -40.172 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -43.844 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -769.112715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.112715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.912715 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -160.170 Base-Backbone interact. energy: -4.093 local terms energy: -216.698901 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -763.711831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.711831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.511831 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -167.740 Base-Backbone interact. energy: -3.200 local terms energy: -211.233062 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -48.375 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -756.060032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.060032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.260032 (E_RNA) where: Base-Base interactions energy: -414.275 where: short stacking energy: -158.430 Base-Backbone interact. energy: -2.212 local terms energy: -211.772766 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -762.685065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.685065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.285065 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -161.942 Base-Backbone interact. energy: -1.441 local terms energy: -209.459985 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -46.282 flat angles P-C4'-P energy: -30.494 tors. eta vs tors. theta energy: -46.256 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -757.360492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.360492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.960492 (E_RNA) where: Base-Base interactions energy: -413.749 where: short stacking energy: -160.716 Base-Backbone interact. energy: -3.949 local terms energy: -208.262860 where: bonds (distance) C4'-P energy: -42.391 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -31.568 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -748.295055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.295055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895055 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -161.619 Base-Backbone interact. energy: -2.405 local terms energy: -202.895781 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -40.136 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -750.722436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.722436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.922436 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -157.386 Base-Backbone interact. energy: -3.233 local terms energy: -210.365846 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -44.921 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: -127.800 (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: 3 Temperature: 1.250000 Total energy: -746.539614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.539614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.739614 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -164.767 Base-Backbone interact. energy: -4.107 local terms energy: -210.275410 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -47.566 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: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -749.666851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.666851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.266851 (E_RNA) where: Base-Base interactions energy: -402.274 where: short stacking energy: -158.498 Base-Backbone interact. energy: -4.500 local terms energy: -211.493616 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -48.258 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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -737.670740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.670740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.870740 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -155.332 Base-Backbone interact. energy: -3.005 local terms energy: -204.491352 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -763.629948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.629948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.429948 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -165.148 Base-Backbone interact. energy: -2.864 local terms energy: -209.165985 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -768.380030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.380030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.380030 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -165.642 Base-Backbone interact. energy: -2.794 local terms energy: -215.329018 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -762.261710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.261710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.861710 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -166.540 Base-Backbone interact. energy: -3.061 local terms energy: -215.470263 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.608 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -46.402 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: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -765.653867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.653867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.853867 (E_RNA) where: Base-Base interactions energy: -425.351 where: short stacking energy: -165.598 Base-Backbone interact. energy: -2.989 local terms energy: -209.514526 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -758.332594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.332594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.532594 (E_RNA) where: Base-Base interactions energy: -410.676 where: short stacking energy: -164.465 Base-Backbone interact. energy: -3.263 local terms energy: -216.593068 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -755.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.573173 (E_RNA) where: Base-Base interactions energy: -413.722 where: short stacking energy: -166.584 Base-Backbone interact. energy: -3.401 local terms energy: -210.450836 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -45.120 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: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -754.760035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.760035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.960035 (E_RNA) where: Base-Base interactions energy: -412.475 where: short stacking energy: -164.682 Base-Backbone interact. energy: -3.007 local terms energy: -211.478536 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -47.048 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: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -750.485090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.485090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.685090 (E_RNA) where: Base-Base interactions energy: -412.547 where: short stacking energy: -163.829 Base-Backbone interact. energy: -2.959 local terms energy: -207.179284 where: bonds (distance) C4'-P energy: -39.981 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -47.770 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -750.099104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.099104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.299104 (E_RNA) where: Base-Base interactions energy: -412.106 where: short stacking energy: -158.063 Base-Backbone interact. energy: -2.929 local terms energy: -207.263804 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -745.820626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.820626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.820626 (E_RNA) where: Base-Base interactions energy: -410.633 where: short stacking energy: -162.497 Base-Backbone interact. energy: -4.260 local terms energy: -204.927492 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -33.179 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -764.081799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.081799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.281799 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -169.426 Base-Backbone interact. energy: -3.297 local terms energy: -210.540151 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -43.995 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -46.244 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -766.068686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.068686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.668686 (E_RNA) where: Base-Base interactions energy: -421.691 where: short stacking energy: -165.666 Base-Backbone interact. energy: -3.394 local terms energy: -209.583365 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -45.962 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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -771.055665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.055665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.255665 (E_RNA) where: Base-Base interactions energy: -422.924 where: short stacking energy: -165.146 Base-Backbone interact. energy: -2.837 local terms energy: -217.494541 where: bonds (distance) C4'-P energy: -47.218 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -45.007 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: -127.800 (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: 5 Temperature: 1.050000 Total energy: -763.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.906266 (E_RNA) where: Base-Base interactions energy: -421.645 where: short stacking energy: -168.532 Base-Backbone interact. energy: -2.859 local terms energy: -211.402334 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -32.599 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: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -760.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.666207 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -167.787 Base-Backbone interact. energy: -2.807 local terms energy: -213.740930 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -45.539 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -129.600 (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: 5 Temperature: 1.150000 Total energy: -754.579214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.579214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.779214 (E_RNA) where: Base-Base interactions energy: -416.399 where: short stacking energy: -159.176 Base-Backbone interact. energy: -4.059 local terms energy: -206.320640 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -44.996 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -741.608910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.608910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.808910 (E_RNA) where: Base-Base interactions energy: -411.923 where: short stacking energy: -160.841 Base-Backbone interact. energy: -3.168 local terms energy: -198.718101 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -31.020 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -758.646653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.646653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.046653 (E_RNA) where: Base-Base interactions energy: -419.055 where: short stacking energy: -166.513 Base-Backbone interact. energy: -3.269 local terms energy: -206.722846 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -40.472 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -46.032 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: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -737.579700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.579700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.179700 (E_RNA) where: Base-Base interactions energy: -402.565 where: short stacking energy: -150.736 Base-Backbone interact. energy: -3.126 local terms energy: -200.488882 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -39.616 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -738.716012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.716012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316012 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -154.077 Base-Backbone interact. energy: -3.615 local terms energy: -199.715727 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -37.631 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -42.608 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: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -766.362008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.362008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.962008 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -160.945 Base-Backbone interact. energy: -3.038 local terms energy: -212.014999 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -42.440 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -34.519 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: -131.400 (S_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: -765.211592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.211592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.211592 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -159.667 Base-Backbone interact. energy: -2.967 local terms energy: -214.634887 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -766.599948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.599948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.799948 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -163.978 Base-Backbone interact. energy: -3.030 local terms energy: -216.568517 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -45.420 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -761.654226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.654226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.654226 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -163.990 Base-Backbone interact. energy: -2.751 local terms energy: -214.132699 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -760.166589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.166589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.166589 (E_RNA) where: Base-Base interactions energy: -419.557 where: short stacking energy: -170.314 Base-Backbone interact. energy: -3.410 local terms energy: -211.199796 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -752.289570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.289570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.489570 (E_RNA) where: Base-Base interactions energy: -408.454 where: short stacking energy: -154.001 Base-Backbone interact. energy: -2.940 local terms energy: -213.094850 where: bonds (distance) C4'-P energy: -45.443 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -755.331174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.331174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.531174 (E_RNA) where: Base-Base interactions energy: -423.999 where: short stacking energy: -167.404 Base-Backbone interact. energy: -3.140 local terms energy: -200.391437 where: bonds (distance) C4'-P energy: -38.960 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -741.538164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.538164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.738164 (E_RNA) where: Base-Base interactions energy: -398.893 where: short stacking energy: -155.969 Base-Backbone interact. energy: -2.648 local terms energy: -212.197759 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -732.901966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.901966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101966 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -158.368 Base-Backbone interact. energy: -3.418 local terms energy: -200.109400 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -41.599 flat angles C4'-P-C4' energy: -37.615 flat angles P-C4'-P energy: -33.217 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -740.422541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.422541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.622541 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -161.270 Base-Backbone interact. energy: -2.989 local terms energy: -201.298573 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -32.505 tors. eta vs tors. theta energy: -45.485 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: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -768.159115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.159115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.759115 (E_RNA) where: Base-Base interactions energy: -417.155 where: short stacking energy: -155.863 Base-Backbone interact. energy: -6.426 local terms energy: -213.177988 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -44.460 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -772.769459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.769459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.769459 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -168.281 Base-Backbone interact. energy: -2.805 local terms energy: -216.310379 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -760.168822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.168822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.168822 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -164.693 Base-Backbone interact. energy: -2.973 local terms energy: -213.699460 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -35.498 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -759.153289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.153289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.353289 (E_RNA) where: Base-Base interactions energy: -419.730 where: short stacking energy: -170.982 Base-Backbone interact. energy: -2.302 local terms energy: -209.320979 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -46.591 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -766.130035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.130035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.330035 (E_RNA) where: Base-Base interactions energy: -423.008 where: short stacking energy: -166.828 Base-Backbone interact. energy: -2.973 local terms energy: -212.348930 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -45.888 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -758.508989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.508989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.708989 (E_RNA) where: Base-Base interactions energy: -420.021 where: short stacking energy: -166.322 Base-Backbone interact. energy: -3.343 local terms energy: -207.344948 where: bonds (distance) C4'-P energy: -42.247 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -28.972 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: -127.800 (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: 7 Temperature: 1.200000 Total energy: -757.070302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.070302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.270302 (E_RNA) where: Base-Base interactions energy: -417.149 where: short stacking energy: -166.683 Base-Backbone interact. energy: -3.599 local terms energy: -208.522159 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -41.777 flat angles C4'-P-C4' energy: -39.913 flat angles P-C4'-P energy: -32.498 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -743.805775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.805775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.405775 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -156.635 Base-Backbone interact. energy: -3.349 local terms energy: -200.911735 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -39.953 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -41.094 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: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -743.784819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.184819 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -160.237 Base-Backbone interact. energy: -3.201 local terms energy: -204.684067 where: bonds (distance) C4'-P energy: -42.648 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -45.172 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -736.501891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.501891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101891 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -141.511 Base-Backbone interact. energy: -3.041 local terms energy: -205.034065 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -775.822151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.822151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.022151 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -169.923 Base-Backbone interact. energy: -3.540 local terms energy: -214.651993 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -764.864710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.864710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.264710 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -159.583 Base-Backbone interact. energy: -2.627 local terms energy: -215.439857 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -129.600 (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: 8 Temperature: 1.000000 Total energy: -769.160035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.160035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.360035 (E_RNA) where: Base-Base interactions energy: -420.953 where: short stacking energy: -172.751 Base-Backbone interact. energy: -3.429 local terms energy: -216.977864 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -761.250465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.250465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.650465 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -162.751 Base-Backbone interact. energy: -2.953 local terms energy: -212.935343 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: -129.600 (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: 8 Temperature: 1.100000 Total energy: -750.791131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.791131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.191131 (E_RNA) where: Base-Base interactions energy: -409.118 where: short stacking energy: -156.224 Base-Backbone interact. energy: -3.116 local terms energy: -208.956712 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -45.863 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -757.913999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.913999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.113999 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -161.239 Base-Backbone interact. energy: -3.607 local terms energy: -212.128370 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -756.276586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.276586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.476586 (E_RNA) where: Base-Base interactions energy: -418.484 where: short stacking energy: -162.101 Base-Backbone interact. energy: -2.558 local terms energy: -207.434292 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -754.829065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.829065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.629065 (E_RNA) where: Base-Base interactions energy: -404.484 where: short stacking energy: -162.501 Base-Backbone interact. energy: -3.013 local terms energy: -214.132130 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -738.598555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.598555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.998555 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -161.352 Base-Backbone interact. energy: -2.977 local terms energy: -201.852397 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: -129.600 (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: 8 Temperature: 1.350000 Total energy: -737.193713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.193713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.193713 (E_RNA) where: Base-Base interactions energy: -398.899 where: short stacking energy: -158.572 Base-Backbone interact. energy: -2.920 local terms energy: -209.374757 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -775.128786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.128786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.328786 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -171.374 Base-Backbone interact. energy: -3.026 local terms energy: -212.671177 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -35.099 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -764.492110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.492110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.692110 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -172.199 Base-Backbone interact. energy: -3.402 local terms energy: -215.201396 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -44.481 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -770.158516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.158516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.758516 (E_RNA) where: Base-Base interactions energy: -422.815 where: short stacking energy: -162.243 Base-Backbone interact. energy: -1.662 local terms energy: -214.281759 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -32.300 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -761.877167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.877167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.677167 (E_RNA) where: Base-Base interactions energy: -413.035 where: short stacking energy: -156.974 Base-Backbone interact. energy: -3.354 local terms energy: -212.288464 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -33.262 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -759.393638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.393638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.993638 (E_RNA) where: Base-Base interactions energy: -410.429 where: short stacking energy: -158.589 Base-Backbone interact. energy: -3.575 local terms energy: -213.990584 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -36.633 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: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -756.201463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.201463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.401463 (E_RNA) where: Base-Base interactions energy: -414.459 where: short stacking energy: -163.794 Base-Backbone interact. energy: -2.974 local terms energy: -210.969128 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -44.758 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: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -752.935878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.935878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.735878 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -158.524 Base-Backbone interact. energy: -3.604 local terms energy: -204.997013 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -44.906 flat angles P-C4'-P energy: -33.150 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -749.644988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.644988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.244988 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -162.365 Base-Backbone interact. energy: -2.933 local terms energy: -208.575181 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -42.388 flat angles P-C4'-P energy: -34.290 tors. eta vs tors. theta energy: -43.689 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: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -754.761616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.761616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.361616 (E_RNA) where: Base-Base interactions energy: -407.164 where: short stacking energy: -159.058 Base-Backbone interact. energy: -2.993 local terms energy: -213.204915 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -45.561 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: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -751.775306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.775306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575306 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -164.004 Base-Backbone interact. energy: -3.163 local terms energy: -203.230535 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.215 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: 1, replica: 6 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -762.321068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.321068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.521068 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -169.008 Base-Backbone interact. energy: -3.006 local terms energy: -211.826958 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -775.544578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.544578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.744578 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -168.256 Base-Backbone interact. energy: -3.444 local terms energy: -217.517291 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -46.672 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -762.003814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.003814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.603814 (E_RNA) where: Base-Base interactions energy: -414.756 where: short stacking energy: -163.422 Base-Backbone interact. energy: -0.742 local terms energy: -215.105834 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -33.913 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: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -749.474868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.474868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.674868 (E_RNA) where: Base-Base interactions energy: -406.587 where: short stacking energy: -161.457 Base-Backbone interact. energy: -2.736 local terms energy: -212.352177 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.868 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -760.248890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.248890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.048890 (E_RNA) where: Base-Base interactions energy: -422.583 where: short stacking energy: -163.646 Base-Backbone interact. energy: -3.191 local terms energy: -210.274847 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -33.674 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -749.326967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.326967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.326967 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -162.566 Base-Backbone interact. energy: -3.044 local terms energy: -211.433579 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -45.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -750.662691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.662691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.862691 (E_RNA) where: Base-Base interactions energy: -412.140 where: short stacking energy: -161.547 Base-Backbone interact. energy: -2.403 local terms energy: -208.319752 where: bonds (distance) C4'-P energy: -42.216 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -41.223 flat angles P-C4'-P energy: -31.443 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -744.864890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.864890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.864890 (E_RNA) where: Base-Base interactions energy: -405.662 where: short stacking energy: -159.132 Base-Backbone interact. energy: -3.263 local terms energy: -209.939957 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.514 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -742.436163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.436163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.636163 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -154.644 Base-Backbone interact. energy: -2.032 local terms energy: -204.178920 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -41.845 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: -127.800 (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: 10 Temperature: 1.350000 Total energy: -747.500381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.700381 (E_RNA) where: Base-Base interactions energy: -411.429 where: short stacking energy: -160.019 Base-Backbone interact. energy: -2.938 local terms energy: -205.332764 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -760.349541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.349541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.549541 (E_RNA) where: Base-Base interactions energy: -415.389 where: short stacking energy: -167.143 Base-Backbone interact. energy: -2.996 local terms energy: -214.164661 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -46.025 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: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -772.803560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.803560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.003560 (E_RNA) where: Base-Base interactions energy: -427.058 where: short stacking energy: -170.298 Base-Backbone interact. energy: -2.908 local terms energy: -215.037361 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -763.404924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.404924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.004924 (E_RNA) where: Base-Base interactions energy: -417.229 where: short stacking energy: -160.550 Base-Backbone interact. energy: -2.007 local terms energy: -212.768729 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -45.725 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: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -761.535357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.535357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.735357 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -161.179 Base-Backbone interact. energy: -0.485 local terms energy: -215.305021 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -34.319 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: -127.800 (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: 11 Temperature: 1.100000 Total energy: -753.587077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.587077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187077 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -153.079 Base-Backbone interact. energy: -4.630 local terms energy: -213.014939 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -44.300 flat angles P-C4'-P energy: -35.137 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: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -756.478740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.478740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.078740 (E_RNA) where: Base-Base interactions energy: -412.897 where: short stacking energy: -156.754 Base-Backbone interact. energy: -3.195 local terms energy: -208.986818 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -45.999 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: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -749.071059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.071059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.271059 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -164.198 Base-Backbone interact. energy: -3.140 local terms energy: -203.790994 where: bonds (distance) C4'-P energy: -45.663 bonds (distance) P-C4' energy: -35.223 flat angles C4'-P-C4' energy: -44.500 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: -127.800 (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: 11 Temperature: 1.250000 Total energy: -736.926266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.926266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.726266 (E_RNA) where: Base-Base interactions energy: -403.527 where: short stacking energy: -159.686 Base-Backbone interact. energy: -2.634 local terms energy: -197.564689 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -32.070 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -737.026448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.026448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.226448 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -154.993 Base-Backbone interact. energy: -2.972 local terms energy: -209.598911 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -32.046 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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -744.462871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.462871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.862871 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -155.911 Base-Backbone interact. energy: -2.860 local terms energy: -211.724535 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: -129.600 (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: 12 Temperature: 0.900000 Total energy: -776.734943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.734943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.934943 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -170.802 Base-Backbone interact. energy: -3.011 local terms energy: -215.036709 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -47.890 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: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -760.587114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787114 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -166.741 Base-Backbone interact. energy: -2.997 local terms energy: -216.355511 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -769.126626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.126626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.126626 (E_RNA) where: Base-Base interactions energy: -425.189 where: short stacking energy: -167.021 Base-Backbone interact. energy: -2.182 local terms energy: -215.755848 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -44.023 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -754.124587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.124587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.524587 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -163.025 Base-Backbone interact. energy: -3.273 local terms energy: -204.769234 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -44.983 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: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -760.602670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.602670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.802670 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -162.819 Base-Backbone interact. energy: -3.517 local terms energy: -211.623553 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.662 flat angles P-C4'-P energy: -33.612 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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -760.607077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.607077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.807077 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -162.098 Base-Backbone interact. energy: -2.443 local terms energy: -209.590656 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -42.797 flat angles P-C4'-P energy: -34.164 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: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -758.834376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.834376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.034376 (E_RNA) where: Base-Base interactions energy: -420.780 where: short stacking energy: -165.992 Base-Backbone interact. energy: -3.074 local terms energy: -207.179982 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -741.874551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.874551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.874551 (E_RNA) where: Base-Base interactions energy: -401.596 where: short stacking energy: -162.148 Base-Backbone interact. energy: -2.905 local terms energy: -211.372812 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -744.087765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.087765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.487765 (E_RNA) where: Base-Base interactions energy: -409.581 where: short stacking energy: -152.376 Base-Backbone interact. energy: -2.890 local terms energy: -202.016519 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -31.594 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -720.976916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.976916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.576916 (E_RNA) where: Base-Base interactions energy: -387.903 where: short stacking energy: -145.604 Base-Backbone interact. energy: -3.746 local terms energy: -197.927306 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -777.832909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.832909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.032909 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -172.278 Base-Backbone interact. energy: -2.940 local terms energy: -214.281872 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -45.689 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -769.214461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.214461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.414461 (E_RNA) where: Base-Base interactions energy: -425.841 where: short stacking energy: -167.784 Base-Backbone interact. energy: -2.344 local terms energy: -213.229349 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -759.909156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.909156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.509156 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -161.621 Base-Backbone interact. energy: -4.560 local terms energy: -212.032801 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -42.685 flat angles P-C4'-P energy: -33.366 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: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -756.584841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.584841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.984841 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -159.139 Base-Backbone interact. energy: -3.146 local terms energy: -208.717185 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -41.467 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -746.857077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.857077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.057077 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -162.873 Base-Backbone interact. energy: -3.524 local terms energy: -205.895732 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: -127.800 (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: 13 Temperature: 1.150000 Total energy: -755.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.491701 (E_RNA) where: Base-Base interactions energy: -414.118 where: short stacking energy: -167.968 Base-Backbone interact. energy: -4.126 local terms energy: -211.247409 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -33.285 tors. eta vs tors. theta energy: -47.509 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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -749.935105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.935105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.135105 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -159.875 Base-Backbone interact. energy: -3.119 local terms energy: -207.238268 where: bonds (distance) C4'-P energy: -43.103 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -45.671 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: 7 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -748.521810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.521810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.721810 (E_RNA) where: Base-Base interactions energy: -414.713 where: short stacking energy: -161.459 Base-Backbone interact. energy: -2.968 local terms energy: -203.040364 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -41.789 flat angles C4'-P-C4' energy: -41.276 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -741.379362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.379362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.579362 (E_RNA) where: Base-Base interactions energy: -399.663 where: short stacking energy: -157.240 Base-Backbone interact. energy: -3.206 local terms energy: -210.710984 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -46.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -736.155033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.155033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755033 (E_RNA) where: Base-Base interactions energy: -400.304 where: short stacking energy: -151.768 Base-Backbone interact. energy: -3.088 local terms energy: -201.363178 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -41.858 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: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -778.286709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.286709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.486709 (E_RNA) where: Base-Base interactions energy: -427.661 where: short stacking energy: -169.635 Base-Backbone interact. energy: -3.538 local terms energy: -219.288070 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: -127.800 (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: 14 Temperature: 0.950000 Total energy: -771.926701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.926701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.126701 (E_RNA) where: Base-Base interactions energy: -430.552 where: short stacking energy: -171.821 Base-Backbone interact. energy: -2.245 local terms energy: -211.330469 where: bonds (distance) C4'-P energy: -41.189 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -36.468 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: -127.800 (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: 14 Temperature: 1.000000 Total energy: -757.625204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.625204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.425204 (E_RNA) where: Base-Base interactions energy: -413.075 where: short stacking energy: -159.099 Base-Backbone interact. energy: -3.595 local terms energy: -207.755637 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -38.654 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -47.140 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -756.133024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.133024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733024 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -159.571 Base-Backbone interact. energy: -4.242 local terms energy: -207.066770 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -46.066 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -759.758925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.758925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.958925 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -168.280 Base-Backbone interact. energy: -2.936 local terms energy: -213.879366 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -43.541 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -743.852416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.852416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.252416 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -152.935 Base-Backbone interact. energy: -2.921 local terms energy: -206.413681 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -38.582 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: -129.600 (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: 14 Temperature: 1.200000 Total energy: -757.971448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.971448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.771448 (E_RNA) where: Base-Base interactions energy: -414.975 where: short stacking energy: -158.115 Base-Backbone interact. energy: -3.161 local terms energy: -206.635852 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -741.084001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.084001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.084001 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -157.528 Base-Backbone interact. energy: -2.869 local terms energy: -203.864345 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -739.370705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.370705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.570705 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -149.014 Base-Backbone interact. energy: -3.102 local terms energy: -209.409809 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -42.926 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: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -748.893037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.893037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.693037 (E_RNA) where: Base-Base interactions energy: -412.407 where: short stacking energy: -167.342 Base-Backbone interact. energy: -3.013 local terms energy: -209.273367 where: bonds (distance) C4'-P energy: -41.816 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -773.385968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.385968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.585968 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -170.328 Base-Backbone interact. energy: -3.542 local terms energy: -218.528395 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -47.573 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: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -759.526475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.526475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.726475 (E_RNA) where: Base-Base interactions energy: -417.644 where: short stacking energy: -155.857 Base-Backbone interact. energy: -2.491 local terms energy: -211.591741 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -31.875 tors. eta vs tors. theta energy: -47.563 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: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -765.125280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.125280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.125280 (E_RNA) where: Base-Base interactions energy: -426.790 where: short stacking energy: -166.428 Base-Backbone interact. energy: -2.301 local terms energy: -210.034196 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -760.422130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.422130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.622130 (E_RNA) where: Base-Base interactions energy: -418.830 where: short stacking energy: -161.875 Base-Backbone interact. energy: -2.905 local terms energy: -210.886319 where: bonds (distance) C4'-P energy: -44.959 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -752.480374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.480374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.680374 (E_RNA) where: Base-Base interactions energy: -411.470 where: short stacking energy: -162.153 Base-Backbone interact. energy: -3.279 local terms energy: -209.931834 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -44.579 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: -127.800 (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: 15 Temperature: 1.150000 Total energy: -760.096666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.096666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.496666 (E_RNA) where: Base-Base interactions energy: -416.882 where: short stacking energy: -153.629 Base-Backbone interact. energy: -3.112 local terms energy: -210.502581 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -43.171 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -754.752426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.752426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.152426 (E_RNA) where: Base-Base interactions energy: -417.163 where: short stacking energy: -159.895 Base-Backbone interact. energy: -2.793 local terms energy: -205.197237 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -33.620 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: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -741.656046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.656046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.256046 (E_RNA) where: Base-Base interactions energy: -404.100 where: short stacking energy: -155.893 Base-Backbone interact. energy: -2.293 local terms energy: -203.863189 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -44.139 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -738.881591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.881591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881591 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -161.660 Base-Backbone interact. energy: -2.954 local terms energy: -208.177891 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -43.627 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -735.516384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.516384 (E_RNA) where: Base-Base interactions energy: -404.363 where: short stacking energy: -156.754 Base-Backbone interact. energy: -3.318 local terms energy: -201.835256 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -42.962 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -31.628 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -769.712773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.712773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.312773 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -161.116 Base-Backbone interact. energy: -4.093 local terms energy: -214.914541 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -45.397 flat angles P-C4'-P energy: -33.667 tors. eta vs tors. theta energy: -45.079 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: 2, replica: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -768.370202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.370202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.570202 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -171.148 Base-Backbone interact. energy: -2.979 local terms energy: -209.587279 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -42.294 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -768.851447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.851447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.051447 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -165.197 Base-Backbone interact. energy: -3.376 local terms energy: -212.706435 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -40.485 flat angles P-C4'-P energy: -34.134 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -765.406733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.406733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.606733 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -169.626 Base-Backbone interact. energy: 1.017 local terms energy: -210.488740 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: -127.800 (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: 16 Temperature: 1.100000 Total energy: -748.644860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.644860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.844860 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -160.468 Base-Backbone interact. energy: -2.857 local terms energy: -202.883566 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -42.225 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: -127.800 (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: 16 Temperature: 1.150000 Total energy: -760.906890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.906890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.906890 (E_RNA) where: Base-Base interactions energy: -416.514 where: short stacking energy: -165.413 Base-Backbone interact. energy: -3.187 local terms energy: -215.206084 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -33.931 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -750.022577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.022577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.822577 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -156.521 Base-Backbone interact. energy: -2.403 local terms energy: -206.540769 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -43.541 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: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -744.313574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.313574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.513574 (E_RNA) where: Base-Base interactions energy: -406.067 where: short stacking energy: -156.330 Base-Backbone interact. energy: -2.928 local terms energy: -207.518626 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -44.150 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -743.315907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.315907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.515907 (E_RNA) where: Base-Base interactions energy: -409.057 where: short stacking energy: -156.991 Base-Backbone interact. energy: -2.899 local terms energy: -203.560351 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -33.169 tors. eta vs tors. theta energy: -44.193 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: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -737.517582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.517582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.717582 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -159.683 Base-Backbone interact. energy: -3.007 local terms energy: -207.466988 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -40.791 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -33.864 tors. eta vs tors. theta energy: -42.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -763.187784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.187784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.787784 (E_RNA) where: Base-Base interactions energy: -415.073 where: short stacking energy: -161.354 Base-Backbone interact. energy: -1.756 local terms energy: -214.958860 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -41.764 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -46.713 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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -763.864352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.864352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.664352 (E_RNA) where: Base-Base interactions energy: -418.383 where: short stacking energy: -167.183 Base-Backbone interact. energy: -3.646 local terms energy: -208.635292 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -772.194446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.194446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.394446 (E_RNA) where: Base-Base interactions energy: -422.858 where: short stacking energy: -165.792 Base-Backbone interact. energy: -4.514 local terms energy: -217.022225 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -44.631 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -759.439538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.439538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.039538 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -163.705 Base-Backbone interact. energy: -3.343 local terms energy: -209.198689 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -45.300 flat angles P-C4'-P energy: -30.325 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: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -766.645543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.645543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.845543 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -170.310 Base-Backbone interact. energy: -2.897 local terms energy: -209.235204 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: -127.800 (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: 17 Temperature: 1.150000 Total energy: -763.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.584815 (E_RNA) where: Base-Base interactions energy: -423.312 where: short stacking energy: -168.321 Base-Backbone interact. energy: -3.110 local terms energy: -211.162977 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -766.765672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.765672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.965672 (E_RNA) where: Base-Base interactions energy: -424.960 where: short stacking energy: -163.275 Base-Backbone interact. energy: -1.612 local terms energy: -212.393809 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -752.321083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.321083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.721083 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -162.546 Base-Backbone interact. energy: -3.113 local terms energy: -209.326794 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -43.072 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -45.024 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: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -750.037153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.037153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.037153 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -164.883 Base-Backbone interact. energy: -0.729 local terms energy: -206.106435 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -737.243930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.243930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.443930 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -160.140 Base-Backbone interact. energy: -3.129 local terms energy: -201.685479 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -40.192 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: -127.800 (S_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: 18 Temperature: 0.900000 Total energy: -767.966945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.966945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.566945 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -163.204 Base-Backbone interact. energy: -4.151 local terms energy: -218.589709 where: bonds (distance) C4'-P energy: -44.846 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -47.270 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -761.904331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.904331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.704331 (E_RNA) where: Base-Base interactions energy: -416.818 where: short stacking energy: -163.878 Base-Backbone interact. energy: -3.072 local terms energy: -208.813985 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -46.097 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -771.171493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.171493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.371493 (E_RNA) where: Base-Base interactions energy: -428.417 where: short stacking energy: -168.414 Base-Backbone interact. energy: -3.277 local terms energy: -211.677156 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -47.041 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: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -763.057511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.057511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.257511 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -169.129 Base-Backbone interact. energy: -2.968 local terms energy: -204.450627 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -45.840 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -765.808947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.808947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.808947 (E_RNA) where: Base-Base interactions energy: -428.527 where: short stacking energy: -164.192 Base-Backbone interact. energy: -3.970 local terms energy: -207.312125 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -30.942 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -758.226119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.226119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.426119 (E_RNA) where: Base-Base interactions energy: -417.069 where: short stacking energy: -166.317 Base-Backbone interact. energy: -2.950 local terms energy: -210.407800 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -748.178260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.178260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.178260 (E_RNA) where: Base-Base interactions energy: -413.057 where: short stacking energy: -159.770 Base-Backbone interact. energy: -3.989 local terms energy: -205.132086 where: bonds (distance) C4'-P energy: -44.221 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -751.472844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.472844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.872844 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -164.818 Base-Backbone interact. energy: -3.064 local terms energy: -206.327563 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: -129.600 (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: -755.381899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.381899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.981899 (E_RNA) where: Base-Base interactions energy: -416.390 where: short stacking energy: -164.134 Base-Backbone interact. energy: -2.954 local terms energy: -204.637772 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -40.758 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -43.446 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: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -743.971973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.971973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.171973 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -158.730 Base-Backbone interact. energy: 0.168 local terms energy: -205.710444 where: bonds (distance) C4'-P energy: -46.564 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -42.117 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -762.519664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.519664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.119664 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -163.975 Base-Backbone interact. energy: -4.468 local terms energy: -210.886186 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -41.952 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -45.731 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: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -769.904724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.904724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.104724 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -164.426 Base-Backbone interact. energy: -3.784 local terms energy: -214.942518 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -47.011 Dist. restrs. and SS energy: -127.800 (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: 19 Temperature: 1.000000 Total energy: -769.644263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.644263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.844263 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -168.265 Base-Backbone interact. energy: -3.478 local terms energy: -213.807912 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -767.819101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.819101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.019101 (E_RNA) where: Base-Base interactions energy: -422.742 where: short stacking energy: -166.191 Base-Backbone interact. energy: -2.985 local terms energy: -214.291329 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -45.775 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: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -764.980596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.980596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.180596 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -163.659 Base-Backbone interact. energy: -2.972 local terms energy: -216.397669 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -43.610 flat angles P-C4'-P energy: -34.889 tors. eta vs tors. theta energy: -47.200 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: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -744.903599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.903599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.103599 (E_RNA) where: Base-Base interactions energy: -405.586 where: short stacking energy: -151.609 Base-Backbone interact. energy: -3.051 local terms energy: -208.467165 where: bonds (distance) C4'-P energy: -42.445 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -127.800 (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: 19 Temperature: 1.200000 Total energy: -750.058158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.058158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.058158 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -164.430 Base-Backbone interact. energy: -3.921 local terms energy: -204.621678 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -751.611291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.611291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.011291 (E_RNA) where: Base-Base interactions energy: -407.790 where: short stacking energy: -163.942 Base-Backbone interact. energy: -3.199 local terms energy: -211.021702 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -42.775 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -46.550 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: 9, replica: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -739.780135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.780135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.980135 (E_RNA) where: Base-Base interactions energy: -400.930 where: short stacking energy: -163.760 Base-Backbone interact. energy: -2.860 local terms energy: -208.189541 where: bonds (distance) C4'-P energy: -42.826 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -43.972 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -127.800 (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: -735.380938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.380938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780938 (E_RNA) where: Base-Base interactions energy: -405.308 where: short stacking energy: -157.152 Base-Backbone interact. energy: -2.927 local terms energy: -197.546060 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -38.444 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -41.302 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -766.850903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.850903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.650903 (E_RNA) where: Base-Base interactions energy: -419.178 where: short stacking energy: -159.964 Base-Backbone interact. energy: -4.212 local terms energy: -210.261099 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -43.090 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -764.471795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.471795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.471795 (E_RNA) where: Base-Base interactions energy: -424.163 where: short stacking energy: -165.344 Base-Backbone interact. energy: -3.133 local terms energy: -211.175391 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -41.850 flat angles P-C4'-P energy: -33.924 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: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -766.051884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.051884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.251884 (E_RNA) where: Base-Base interactions energy: -422.744 where: short stacking energy: -166.679 Base-Backbone interact. energy: -2.533 local terms energy: -212.974373 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -42.290 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -47.259 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -767.794526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.794526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.994526 (E_RNA) where: Base-Base interactions energy: -421.489 where: short stacking energy: -166.157 Base-Backbone interact. energy: -3.466 local terms energy: -215.039510 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -754.194684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.194684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.394684 (E_RNA) where: Base-Base interactions energy: -412.632 where: short stacking energy: -162.712 Base-Backbone interact. energy: -3.054 local terms energy: -210.707866 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -46.105 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: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -753.694396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.694396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.694396 (E_RNA) where: Base-Base interactions energy: -418.706 where: short stacking energy: -165.457 Base-Backbone interact. energy: -3.004 local terms energy: -205.984179 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -44.202 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -750.534557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.534557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.734557 (E_RNA) where: Base-Base interactions energy: -414.510 where: short stacking energy: -163.594 Base-Backbone interact. energy: -2.877 local terms energy: -205.347227 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -743.539935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.539935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.539935 (E_RNA) where: Base-Base interactions energy: -403.634 where: short stacking energy: -161.032 Base-Backbone interact. energy: -3.046 local terms energy: -210.860034 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -746.447345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.447345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.647345 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -170.340 Base-Backbone interact. energy: -3.362 local terms energy: -205.361300 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -39.911 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -45.668 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: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -738.197175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.197175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.197175 (E_RNA) where: Base-Base interactions energy: -402.144 where: short stacking energy: -156.167 Base-Backbone interact. energy: -3.118 local terms energy: -206.935818 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -768.841373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.841373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.441373 (E_RNA) where: Base-Base interactions energy: -422.242 where: short stacking energy: -164.889 Base-Backbone interact. energy: -3.005 local terms energy: -212.194766 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.940 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -777.805058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.805058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.005058 (E_RNA) where: Base-Base interactions energy: -429.153 where: short stacking energy: -170.540 Base-Backbone interact. energy: -2.943 local terms energy: -217.908895 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -764.612111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.612111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.812111 (E_RNA) where: Base-Base interactions energy: -422.946 where: short stacking energy: -169.375 Base-Backbone interact. energy: -2.935 local terms energy: -210.930963 where: bonds (distance) C4'-P energy: -45.501 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -764.262461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.262461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.462461 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -163.109 Base-Backbone interact. energy: -3.068 local terms energy: -217.359576 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: -127.800 (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: 21 Temperature: 1.100000 Total energy: -754.156567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.156567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.756567 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -164.546 Base-Backbone interact. energy: -3.064 local terms energy: -208.097346 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -41.848 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -46.591 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: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -758.879492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.879492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.479492 (E_RNA) where: Base-Base interactions energy: -417.036 where: short stacking energy: -159.091 Base-Backbone interact. energy: -3.066 local terms energy: -207.377409 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -32.148 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: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -744.813021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.813021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.813021 (E_RNA) where: Base-Base interactions energy: -406.802 where: short stacking energy: -160.219 Base-Backbone interact. energy: -2.612 local terms energy: -209.399090 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -45.785 flat angles P-C4'-P energy: -30.552 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -740.393722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.393722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.593722 (E_RNA) where: Base-Base interactions energy: -400.145 where: short stacking energy: -160.715 Base-Backbone interact. energy: -3.106 local terms energy: -209.342776 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -45.935 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -46.302 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: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -737.324541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.324541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.524541 (E_RNA) where: Base-Base interactions energy: -403.473 where: short stacking energy: -164.876 Base-Backbone interact. energy: -3.036 local terms energy: -203.015326 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -39.422 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -738.035813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.035813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.235813 (E_RNA) where: Base-Base interactions energy: -403.898 where: short stacking energy: -153.436 Base-Backbone interact. energy: -3.741 local terms energy: -202.597552 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -39.069 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -44.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -774.783582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.783582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.183582 (E_RNA) where: Base-Base interactions energy: -427.145 where: short stacking energy: -169.025 Base-Backbone interact. energy: -2.929 local terms energy: -215.109141 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -47.742 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: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -769.425116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.425116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.625116 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -164.395 Base-Backbone interact. energy: -1.098 local terms energy: -212.383446 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -44.275 flat angles P-C4'-P energy: -33.601 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -767.999026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.999026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.199026 (E_RNA) where: Base-Base interactions energy: -424.429 where: short stacking energy: -169.512 Base-Backbone interact. energy: -3.253 local terms energy: -212.517528 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -766.959179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.959179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.159179 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -166.574 Base-Backbone interact. energy: -3.010 local terms energy: -212.525172 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -42.830 flat angles P-C4'-P energy: -34.249 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: 5, replica: 4 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -754.863268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.863268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.863268 (E_RNA) where: Base-Base interactions energy: -413.229 where: short stacking energy: -161.670 Base-Backbone interact. energy: -2.942 local terms energy: -212.691712 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -740.906832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.906832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.706832 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -156.631 Base-Backbone interact. energy: -3.234 local terms energy: -208.660003 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -46.368 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -765.156593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.156593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.356593 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -164.138 Base-Backbone interact. energy: -3.271 local terms energy: -213.807296 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -752.996024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.996024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.996024 (E_RNA) where: Base-Base interactions energy: -419.514 where: short stacking energy: -163.723 Base-Backbone interact. energy: -2.932 local terms energy: -204.549868 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -37.853 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -730.830659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830659 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -152.730 Base-Backbone interact. energy: -3.335 local terms energy: -208.824560 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -34.771 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -734.019291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.019291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.219291 (E_RNA) where: Base-Base interactions energy: -399.575 where: short stacking energy: -155.513 Base-Backbone interact. energy: -2.924 local terms energy: -203.720676 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -40.494 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -776.227048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.227048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.427048 (E_RNA) where: Base-Base interactions energy: -430.550 where: short stacking energy: -171.065 Base-Backbone interact. energy: -2.709 local terms energy: -215.167456 where: bonds (distance) C4'-P energy: -42.926 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -44.973 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -47.458 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: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -770.476085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.476085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.676085 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -166.695 Base-Backbone interact. energy: -2.836 local terms energy: -212.925150 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -46.664 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -767.976546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.976546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.176546 (E_RNA) where: Base-Base interactions energy: -424.995 where: short stacking energy: -165.690 Base-Backbone interact. energy: -3.394 local terms energy: -211.786794 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -762.772094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.772094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.972094 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -162.044 Base-Backbone interact. energy: -3.092 local terms energy: -214.589457 where: bonds (distance) C4'-P energy: -45.153 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -32.289 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: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -759.180182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.180182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.180182 (E_RNA) where: Base-Base interactions energy: -420.746 where: short stacking energy: -170.587 Base-Backbone interact. energy: -1.597 local terms energy: -210.837672 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -753.611172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.611172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.811172 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -157.516 Base-Backbone interact. energy: -3.005 local terms energy: -212.692759 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -741.909044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.909044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.109044 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -157.864 Base-Backbone interact. energy: -4.291 local terms energy: -213.038738 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -759.632691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.632691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232691 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -166.098 Base-Backbone interact. energy: -2.909 local terms energy: -205.825286 where: bonds (distance) C4'-P energy: -38.975 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -35.681 tors. eta vs tors. theta energy: -45.336 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: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -754.508838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.508838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.708838 (E_RNA) where: Base-Base interactions energy: -414.037 where: short stacking energy: -160.335 Base-Backbone interact. energy: -2.947 local terms energy: -209.725465 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -33.143 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -744.732701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.732701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.532701 (E_RNA) where: Base-Base interactions energy: -406.997 where: short stacking energy: -157.537 Base-Backbone interact. energy: -2.777 local terms energy: -201.757860 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -41.165 flat angles P-C4'-P energy: -31.127 tors. eta vs tors. theta energy: -40.329 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: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -768.770135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.770135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.970135 (E_RNA) where: Base-Base interactions energy: -421.960 where: short stacking energy: -168.618 Base-Backbone interact. energy: -3.610 local terms energy: -215.400054 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -767.721894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.721894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.721894 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -168.495 Base-Backbone interact. energy: -2.129 local terms energy: -212.082852 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -31.974 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -765.105907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.105907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.305907 (E_RNA) where: Base-Base interactions energy: -427.917 where: short stacking energy: -170.038 Base-Backbone interact. energy: -1.827 local terms energy: -207.561614 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -40.292 flat angles P-C4'-P energy: -33.213 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -755.701320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.701320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.901320 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -162.031 Base-Backbone interact. energy: -2.915 local terms energy: -215.669932 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -763.091812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.091812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.291812 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -164.411 Base-Backbone interact. energy: -2.968 local terms energy: -208.914215 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -41.685 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -44.268 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: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -755.265516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.265516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.465516 (E_RNA) where: Base-Base interactions energy: -419.331 where: short stacking energy: -163.920 Base-Backbone interact. energy: -2.730 local terms energy: -205.404719 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -33.813 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -127.800 (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: 24 Temperature: 1.200000 Total energy: -759.390615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.390615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.790615 (E_RNA) where: Base-Base interactions energy: -417.057 where: short stacking energy: -159.729 Base-Backbone interact. energy: -2.967 local terms energy: -209.766543 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: -129.600 (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: 24 Temperature: 1.250000 Total energy: -754.119022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.119022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.719022 (E_RNA) where: Base-Base interactions energy: -415.144 where: short stacking energy: -162.538 Base-Backbone interact. energy: -2.203 local terms energy: -205.372239 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -37.422 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -45.575 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -738.679342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.679342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.879342 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -157.807 Base-Backbone interact. energy: -3.100 local terms energy: -205.243231 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -41.761 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -751.499047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.499047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.699047 (E_RNA) where: Base-Base interactions energy: -412.155 where: short stacking energy: -159.267 Base-Backbone interact. energy: -3.265 local terms energy: -208.279297 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -41.660 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -772.447147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.647147 (E_RNA) where: Base-Base interactions energy: -429.603 where: short stacking energy: -169.753 Base-Backbone interact. energy: -1.025 local terms energy: -214.019609 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -48.035 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: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -770.475623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.475623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.675623 (E_RNA) where: Base-Base interactions energy: -427.164 where: short stacking energy: -166.515 Base-Backbone interact. energy: -3.120 local terms energy: -212.392147 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -34.027 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: 3, replica: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -771.051572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.051572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.251572 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -167.168 Base-Backbone interact. energy: -2.970 local terms energy: -213.999784 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -49.014 Dist. restrs. and SS energy: -127.800 (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: 25 Temperature: 1.050000 Total energy: -761.112109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.112109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.112109 (E_RNA) where: Base-Base interactions energy: -425.275 where: short stacking energy: -165.892 Base-Backbone interact. energy: -2.253 local terms energy: -207.584349 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -762.749632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.749632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.949632 (E_RNA) where: Base-Base interactions energy: -418.242 where: short stacking energy: -165.518 Base-Backbone interact. energy: -2.924 local terms energy: -213.783410 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -34.489 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -747.989710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.989710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.789710 (E_RNA) where: Base-Base interactions energy: -404.094 where: short stacking energy: -157.929 Base-Backbone interact. energy: -4.034 local terms energy: -206.661377 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -43.165 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -760.095298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.095298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.095298 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -157.518 Base-Backbone interact. energy: -2.939 local terms energy: -208.757881 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -33.616 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -739.332206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.332206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.532206 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -153.492 Base-Backbone interact. energy: -3.014 local terms energy: -200.619169 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -40.024 flat angles C4'-P-C4' energy: -43.276 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -751.795187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.795187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.995187 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -158.305 Base-Backbone interact. energy: -2.946 local terms energy: -205.076389 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -43.938 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -44.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -742.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.912719 (E_RNA) where: Base-Base interactions energy: -415.104 where: short stacking energy: -161.112 Base-Backbone interact. energy: -2.984 local terms energy: -196.824338 where: bonds (distance) C4'-P energy: -37.826 bonds (distance) P-C4' energy: -39.300 flat angles C4'-P-C4' energy: -40.848 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -46.882 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: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -773.888195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.888195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.088195 (E_RNA) where: Base-Base interactions energy: -431.181 where: short stacking energy: -171.383 Base-Backbone interact. energy: -3.165 local terms energy: -211.742177 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -48.028 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -771.079074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.079074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.279074 (E_RNA) where: Base-Base interactions energy: -427.555 where: short stacking energy: -171.013 Base-Backbone interact. energy: -2.971 local terms energy: -212.753205 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -32.714 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -771.263137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.263137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.463137 (E_RNA) where: Base-Base interactions energy: -423.544 where: short stacking energy: -167.354 Base-Backbone interact. energy: -3.598 local terms energy: -216.321516 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -766.789072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.789072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.989072 (E_RNA) where: Base-Base interactions energy: -427.006 where: short stacking energy: -166.520 Base-Backbone interact. energy: -2.994 local terms energy: -208.988642 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -764.938541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.938541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.938541 (E_RNA) where: Base-Base interactions energy: -420.452 where: short stacking energy: -167.825 Base-Backbone interact. energy: -3.202 local terms energy: -215.284022 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -43.912 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -752.551156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.551156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151156 (E_RNA) where: Base-Base interactions energy: -414.966 where: short stacking energy: -160.530 Base-Backbone interact. energy: -3.162 local terms energy: -203.022894 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -46.792 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: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -749.483937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.483937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.683937 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -159.912 Base-Backbone interact. energy: -2.946 local terms energy: -205.069247 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -40.078 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -41.914 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -754.723539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.723539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.323539 (E_RNA) where: Base-Base interactions energy: -409.637 where: short stacking energy: -164.562 Base-Backbone interact. energy: -2.973 local terms energy: -210.713507 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -750.400442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.400442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.800442 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -155.509 Base-Backbone interact. energy: -2.965 local terms energy: -213.220047 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -44.966 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -45.989 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: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -751.795950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.795950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.995950 (E_RNA) where: Base-Base interactions energy: -411.187 where: short stacking energy: -157.778 Base-Backbone interact. energy: -2.971 local terms energy: -209.838063 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -771.155577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.155577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.355577 (E_RNA) where: Base-Base interactions energy: -429.522 where: short stacking energy: -165.174 Base-Backbone interact. energy: -2.948 local terms energy: -210.885688 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -32.078 tors. eta vs tors. theta energy: -47.541 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -769.667959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.667959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.867959 (E_RNA) where: Base-Base interactions energy: -423.193 where: short stacking energy: -167.570 Base-Backbone interact. energy: -2.774 local terms energy: -215.900319 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -32.460 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -762.187882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.187882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.387882 (E_RNA) where: Base-Base interactions energy: -420.098 where: short stacking energy: -164.247 Base-Backbone interact. energy: -1.961 local terms energy: -212.328776 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -44.982 flat angles P-C4'-P energy: -33.549 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: 4, replica: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -764.329727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.329727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.529727 (E_RNA) where: Base-Base interactions energy: -425.358 where: short stacking energy: -169.884 Base-Backbone interact. energy: -3.364 local terms energy: -207.807723 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -43.401 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -47.260 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -761.388947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.388947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.588947 (E_RNA) where: Base-Base interactions energy: -423.682 where: short stacking energy: -170.931 Base-Backbone interact. energy: -3.530 local terms energy: -206.376982 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -127.800 (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: 27 Temperature: 1.150000 Total energy: -761.568126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.568126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.768126 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -167.336 Base-Backbone interact. energy: -3.116 local terms energy: -212.829057 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: -127.800 (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: 27 Temperature: 1.200000 Total energy: -751.230341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.230341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.430341 (E_RNA) where: Base-Base interactions energy: -414.225 where: short stacking energy: -160.822 Base-Backbone interact. energy: -3.007 local terms energy: -206.198679 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -740.270836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.270836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.470836 (E_RNA) where: Base-Base interactions energy: -404.772 where: short stacking energy: -152.141 Base-Backbone interact. energy: -3.076 local terms energy: -204.622575 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -749.548052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.548052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.748052 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -161.218 Base-Backbone interact. energy: -3.183 local terms energy: -208.237874 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -47.565 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: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -736.335564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.535564 (E_RNA) where: Base-Base interactions energy: -405.392 where: short stacking energy: -154.217 Base-Backbone interact. energy: -3.042 local terms energy: -200.101112 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -774.561064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.561064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.761064 (E_RNA) where: Base-Base interactions energy: -427.155 where: short stacking energy: -166.390 Base-Backbone interact. energy: -2.953 local terms energy: -216.652818 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -47.108 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: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -776.905666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.905666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.105666 (E_RNA) where: Base-Base interactions energy: -429.763 where: short stacking energy: -170.223 Base-Backbone interact. energy: -2.969 local terms energy: -216.373732 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -34.555 tors. eta vs tors. theta energy: -48.266 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -763.470886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.470886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.670886 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -167.656 Base-Backbone interact. energy: -3.254 local terms energy: -210.803348 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -32.440 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: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -767.601653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.601653 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -162.032 Base-Backbone interact. energy: -2.910 local terms energy: -214.314199 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -759.716928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.716928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.916928 (E_RNA) where: Base-Base interactions energy: -419.555 where: short stacking energy: -163.653 Base-Backbone interact. energy: -2.966 local terms energy: -209.395565 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.002 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -751.380152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.380152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.980152 (E_RNA) where: Base-Base interactions energy: -409.724 where: short stacking energy: -157.172 Base-Backbone interact. energy: -2.212 local terms energy: -208.043906 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -32.753 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -752.403462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.403462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.803462 (E_RNA) where: Base-Base interactions energy: -407.429 where: short stacking energy: -156.185 Base-Backbone interact. energy: -2.793 local terms energy: -212.581383 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -46.247 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: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -751.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.400237 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -157.122 Base-Backbone interact. energy: -2.802 local terms energy: -208.788088 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -746.726067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.726067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.326067 (E_RNA) where: Base-Base interactions energy: -408.370 where: short stacking energy: -160.780 Base-Backbone interact. energy: -1.734 local terms energy: -205.222215 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -43.502 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -46.032 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: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -745.650866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.650866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.850866 (E_RNA) where: Base-Base interactions energy: -415.522 where: short stacking energy: -168.913 Base-Backbone interact. energy: -3.022 local terms energy: -199.307224 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -40.084 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -47.915 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: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -776.726955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.726955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.926955 (E_RNA) where: Base-Base interactions energy: -430.019 where: short stacking energy: -169.885 Base-Backbone interact. energy: -3.686 local terms energy: -215.222176 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -34.037 tors. eta vs tors. theta energy: -47.720 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: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -766.626879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.626879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.626879 (E_RNA) where: Base-Base interactions energy: -424.726 where: short stacking energy: -161.218 Base-Backbone interact. energy: -2.925 local terms energy: -212.975545 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -44.847 flat angles P-C4'-P energy: -36.294 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -768.259646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.259646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.259646 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -168.420 Base-Backbone interact. energy: -3.109 local terms energy: -214.817970 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -763.435913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.435913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635913 (E_RNA) where: Base-Base interactions energy: -423.315 where: short stacking energy: -155.567 Base-Backbone interact. energy: -1.879 local terms energy: -210.442080 where: bonds (distance) C4'-P energy: -41.604 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -127.800 (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: 29 Temperature: 1.100000 Total energy: -761.516499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.516499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.916499 (E_RNA) where: Base-Base interactions energy: -423.641 where: short stacking energy: -164.900 Base-Backbone interact. energy: -2.971 local terms energy: -205.304439 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.948 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: -129.600 (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: 29 Temperature: 1.150000 Total energy: -751.783306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.783306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.383306 (E_RNA) where: Base-Base interactions energy: -411.067 where: short stacking energy: -162.081 Base-Backbone interact. energy: -5.354 local terms energy: -203.962237 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -31.480 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -753.528641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.528641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.728641 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -160.738 Base-Backbone interact. energy: -1.381 local terms energy: -208.933230 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: -127.800 (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: 29 Temperature: 1.250000 Total energy: -748.758035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.758035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.958035 (E_RNA) where: Base-Base interactions energy: -414.080 where: short stacking energy: -160.157 Base-Backbone interact. energy: -3.163 local terms energy: -203.715644 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -30.650 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: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -745.956024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.956024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.956024 (E_RNA) where: Base-Base interactions energy: -409.315 where: short stacking energy: -158.445 Base-Backbone interact. energy: -3.129 local terms energy: -207.512291 where: bonds (distance) C4'-P energy: -40.611 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -739.173669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.173669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.573669 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -154.552 Base-Backbone interact. energy: -2.913 local terms energy: -198.459034 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -43.039 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -42.263 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: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -772.254990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.254990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.454990 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -168.647 Base-Backbone interact. energy: -3.231 local terms energy: -213.221754 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -46.578 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -762.920962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.920962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.720962 (E_RNA) where: Base-Base interactions energy: -420.361 where: short stacking energy: -162.456 Base-Backbone interact. energy: -2.916 local terms energy: -206.444490 where: bonds (distance) C4'-P energy: -43.713 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -45.482 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: 30 Temperature: 1.000000 Total energy: -765.476590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.476590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.676590 (E_RNA) where: Base-Base interactions energy: -426.027 where: short stacking energy: -169.253 Base-Backbone interact. energy: -3.063 local terms energy: -208.586306 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -765.109082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.109082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.709082 (E_RNA) where: Base-Base interactions energy: -419.201 where: short stacking energy: -169.099 Base-Backbone interact. energy: -2.899 local terms energy: -211.609997 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -34.574 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: 5, replica: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -750.093472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.093472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.893472 (E_RNA) where: Base-Base interactions energy: -408.264 where: short stacking energy: -155.016 Base-Backbone interact. energy: -2.295 local terms energy: -206.334258 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -45.158 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -756.520163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.520163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.720163 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -164.200 Base-Backbone interact. energy: -3.081 local terms energy: -211.592508 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -45.160 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -744.535645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.535645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.535645 (E_RNA) where: Base-Base interactions energy: -404.590 where: short stacking energy: -164.413 Base-Backbone interact. energy: -3.068 local terms energy: -210.877694 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -32.312 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -748.460204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.460204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.060204 (E_RNA) where: Base-Base interactions energy: -400.391 where: short stacking energy: -158.672 Base-Backbone interact. energy: -2.616 local terms energy: -214.052656 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -34.663 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: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -747.541411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.541411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.741411 (E_RNA) where: Base-Base interactions energy: -405.758 where: short stacking energy: -151.784 Base-Backbone interact. energy: -2.903 local terms energy: -211.079758 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -744.616901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.616901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.216901 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -158.218 Base-Backbone interact. energy: -2.637 local terms energy: -204.696923 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -46.714 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: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -779.880788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.880788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.080788 (E_RNA) where: Base-Base interactions energy: -432.998 where: short stacking energy: -171.431 Base-Backbone interact. energy: -3.427 local terms energy: -215.655754 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -31.091 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: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -763.648028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.648028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.848028 (E_RNA) where: Base-Base interactions energy: -424.584 where: short stacking energy: -169.029 Base-Backbone interact. energy: -3.045 local terms energy: -208.219236 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -48.000 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: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -767.406753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.406753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.606753 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -166.097 Base-Backbone interact. energy: -3.146 local terms energy: -210.945327 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: -127.800 (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: 31 Temperature: 1.050000 Total energy: -764.543447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.543447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.743447 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -168.025 Base-Backbone interact. energy: -3.069 local terms energy: -212.442283 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -40.088 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -47.728 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: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -760.037452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.037452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.237452 (E_RNA) where: Base-Base interactions energy: -421.509 where: short stacking energy: -165.368 Base-Backbone interact. energy: -3.488 local terms energy: -207.239694 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -127.800 (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: 31 Temperature: 1.150000 Total energy: -750.688975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.688975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.688975 (E_RNA) where: Base-Base interactions energy: -411.350 where: short stacking energy: -168.032 Base-Backbone interact. energy: -3.066 local terms energy: -210.273245 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -40.260 flat angles C4'-P-C4' energy: -44.273 flat angles P-C4'-P energy: -32.690 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -745.660484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.660484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.660484 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -159.528 Base-Backbone interact. energy: -3.149 local terms energy: -205.547965 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -43.345 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -729.556875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.556875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.756875 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -157.473 Base-Backbone interact. energy: -2.956 local terms energy: -204.413956 where: bonds (distance) C4'-P energy: -44.180 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -42.479 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: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -742.627659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.627659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.827659 (E_RNA) where: Base-Base interactions energy: -404.335 where: short stacking energy: -152.048 Base-Backbone interact. energy: -2.676 local terms energy: -207.816970 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -42.011 Dist. restrs. and SS energy: -127.800 (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: 31 Temperature: 1.350000 Total energy: -740.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.117985 (E_RNA) where: Base-Base interactions energy: -404.195 where: short stacking energy: -158.148 Base-Backbone interact. energy: -2.983 local terms energy: -201.940011 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -41.822 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -44.019 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: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -768.101277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.101277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.301277 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -169.829 Base-Backbone interact. energy: -3.565 local terms energy: -213.792042 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -765.061244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.061244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.261244 (E_RNA) where: Base-Base interactions energy: -426.060 where: short stacking energy: -169.277 Base-Backbone interact. energy: -2.944 local terms energy: -208.257315 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -45.437 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: -127.800 (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: 32 Temperature: 1.000000 Total energy: -757.899109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.899109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.499109 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -165.330 Base-Backbone interact. energy: -2.488 local terms energy: -211.764859 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -48.578 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: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -761.474044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.474044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.674044 (E_RNA) where: Base-Base interactions energy: -417.970 where: short stacking energy: -162.211 Base-Backbone interact. energy: -1.721 local terms energy: -213.983125 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: -127.800 (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: 32 Temperature: 1.100000 Total energy: -753.447974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.447974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.647974 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -169.739 Base-Backbone interact. energy: -3.046 local terms energy: -205.394660 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -40.381 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -757.630105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.630105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.830105 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -165.149 Base-Backbone interact. energy: -2.242 local terms energy: -209.488521 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -752.399312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.399312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.399312 (E_RNA) where: Base-Base interactions energy: -413.180 where: short stacking energy: -160.551 Base-Backbone interact. energy: -2.985 local terms energy: -210.234281 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -747.248190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.248190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.848190 (E_RNA) where: Base-Base interactions energy: -405.648 where: short stacking energy: -158.771 Base-Backbone interact. energy: -3.011 local terms energy: -207.189029 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -45.056 flat angles P-C4'-P energy: -33.450 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: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -752.866933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.866933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.466933 (E_RNA) where: Base-Base interactions energy: -406.083 where: short stacking energy: -159.211 Base-Backbone interact. energy: -3.505 local terms energy: -211.878466 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -46.017 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: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -747.936151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.936151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.336151 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -161.208 Base-Backbone interact. energy: -3.405 local terms energy: -201.448414 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: -129.600 (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: 33 Temperature: 0.900000 Total energy: -768.214703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.214703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.414703 (E_RNA) where: Base-Base interactions energy: -422.816 where: short stacking energy: -163.295 Base-Backbone interact. energy: -3.691 local terms energy: -213.907373 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -762.582924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.582924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.982924 (E_RNA) where: Base-Base interactions energy: -418.358 where: short stacking energy: -167.239 Base-Backbone interact. energy: -2.986 local terms energy: -211.638771 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -45.001 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -766.453071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.453071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.653071 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -171.022 Base-Backbone interact. energy: -2.987 local terms energy: -206.360941 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -760.703249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.703249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.103249 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -160.379 Base-Backbone interact. energy: -4.051 local terms energy: -215.318176 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.899 flat angles P-C4'-P energy: -34.745 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -769.984073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.984073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.184073 (E_RNA) where: Base-Base interactions energy: -430.774 where: short stacking energy: -170.878 Base-Backbone interact. energy: -3.958 local terms energy: -207.451888 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -31.069 tors. eta vs tors. theta energy: -46.949 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -754.562239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.562239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.762239 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -174.782 Base-Backbone interact. energy: -3.087 local terms energy: -205.294814 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -31.225 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -750.125625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.125625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.325625 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -161.977 Base-Backbone interact. energy: -3.415 local terms energy: -203.774019 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -36.796 flat angles C4'-P-C4' energy: -41.824 flat angles P-C4'-P energy: -35.206 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -747.105953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.105953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.305953 (E_RNA) where: Base-Base interactions energy: -408.136 where: short stacking energy: -158.464 Base-Backbone interact. energy: -3.355 local terms energy: -207.815340 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -42.243 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -744.281462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.281462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.881462 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -155.136 Base-Backbone interact. energy: -1.785 local terms energy: -208.270602 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -44.613 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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -741.751080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.751080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.751080 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -161.822 Base-Backbone interact. energy: -2.325 local terms energy: -206.760439 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -41.415 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: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -766.889735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.889735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.289735 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -165.216 Base-Backbone interact. energy: -3.185 local terms energy: -214.298419 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -45.691 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -764.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.315473 (E_RNA) where: Base-Base interactions energy: -425.809 where: short stacking energy: -166.896 Base-Backbone interact. energy: -3.060 local terms energy: -207.447106 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -38.403 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -43.041 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: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -760.218208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.218208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.818208 (E_RNA) where: Base-Base interactions energy: -415.737 where: short stacking energy: -159.752 Base-Backbone interact. energy: -3.016 local terms energy: -210.065758 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -30.698 tors. eta vs tors. theta energy: -46.742 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: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -766.246948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.246948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.646948 (E_RNA) where: Base-Base interactions energy: -422.310 where: short stacking energy: -168.847 Base-Backbone interact. energy: -2.929 local terms energy: -211.407948 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -753.762688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.962688 (E_RNA) where: Base-Base interactions energy: -411.236 where: short stacking energy: -164.925 Base-Backbone interact. energy: -2.991 local terms energy: -211.734980 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -761.696277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.696277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896277 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -167.493 Base-Backbone interact. energy: -2.495 local terms energy: -211.220230 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -46.196 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -754.279300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.279300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.479300 (E_RNA) where: Base-Base interactions energy: -407.213 where: short stacking energy: -152.942 Base-Backbone interact. energy: -3.088 local terms energy: -216.178062 where: bonds (distance) C4'-P energy: -46.702 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -48.183 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: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -743.339614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.339614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.339614 (E_RNA) where: Base-Base interactions energy: -406.290 where: short stacking energy: -160.346 Base-Backbone interact. energy: -2.657 local terms energy: -208.392805 where: bonds (distance) C4'-P energy: -45.650 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -43.680 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -746.317376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.317376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.317376 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -159.848 Base-Backbone interact. energy: -2.950 local terms energy: -211.150451 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -737.664493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.664493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.864493 (E_RNA) where: Base-Base interactions energy: -399.247 where: short stacking energy: -148.908 Base-Backbone interact. energy: -1.447 local terms energy: -209.170703 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -40.211 flat angles P-C4'-P energy: -34.595 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: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -771.041080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.041080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.641080 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -171.610 Base-Backbone interact. energy: -2.295 local terms energy: -211.944173 where: bonds (distance) C4'-P energy: -44.308 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -44.924 flat angles P-C4'-P energy: -32.005 tors. eta vs tors. theta energy: -46.208 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -765.402059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.402059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.602059 (E_RNA) where: Base-Base interactions energy: -422.048 where: short stacking energy: -166.621 Base-Backbone interact. energy: -3.166 local terms energy: -212.388041 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -33.817 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: -127.800 (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: 35 Temperature: 1.000000 Total energy: -757.519950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.519950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.319950 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -157.193 Base-Backbone interact. energy: -2.992 local terms energy: -212.802858 where: bonds (distance) C4'-P energy: -42.081 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -45.554 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: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -755.514393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.514393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.714393 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -167.735 Base-Backbone interact. energy: -2.679 local terms energy: -211.208282 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -48.273 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: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -752.707569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.707569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.907569 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -160.692 Base-Backbone interact. energy: -2.848 local terms energy: -209.100564 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -33.550 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -747.591285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.591285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.791285 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -157.613 Base-Backbone interact. energy: -3.019 local terms energy: -204.245643 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -759.756164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.756164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.156164 (E_RNA) where: Base-Base interactions energy: -415.510 where: short stacking energy: -166.924 Base-Backbone interact. energy: -2.971 local terms energy: -211.675175 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -47.030 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: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -749.559717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.559717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.759717 (E_RNA) where: Base-Base interactions energy: -412.852 where: short stacking energy: -161.843 Base-Backbone interact. energy: -2.980 local terms energy: -205.927436 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -757.151509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.151509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.751509 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -166.970 Base-Backbone interact. energy: -3.088 local terms energy: -209.807129 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -34.038 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: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -738.291210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.291210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.691210 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -153.122 Base-Backbone interact. energy: -3.542 local terms energy: -207.041167 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -39.680 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -44.677 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -773.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.211367 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -167.726 Base-Backbone interact. energy: -2.951 local terms energy: -213.802079 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.427 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -47.381 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: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -766.475689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.475689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.875689 (E_RNA) where: Base-Base interactions energy: -421.497 where: short stacking energy: -168.676 Base-Backbone interact. energy: -2.954 local terms energy: -212.424594 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -48.376 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: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -763.055281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.055281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.655281 (E_RNA) where: Base-Base interactions energy: -420.279 where: short stacking energy: -166.822 Base-Backbone interact. energy: -4.432 local terms energy: -206.944863 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.441 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -28.848 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: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -751.818002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.818002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.218002 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -163.144 Base-Backbone interact. energy: -3.561 local terms energy: -206.887008 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -40.052 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -758.901820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.901820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.901820 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -163.130 Base-Backbone interact. energy: -2.945 local terms energy: -210.081822 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -741.682079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.682079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.882079 (E_RNA) where: Base-Base interactions energy: -403.796 where: short stacking energy: -157.900 Base-Backbone interact. energy: -4.169 local terms energy: -205.916333 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -756.076396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.076396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.876396 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -157.686 Base-Backbone interact. energy: -3.409 local terms energy: -211.348015 where: bonds (distance) C4'-P energy: -47.306 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -32.782 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: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -750.226491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.226491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.226491 (E_RNA) where: Base-Base interactions energy: -411.554 where: short stacking energy: -164.013 Base-Backbone interact. energy: -3.003 local terms energy: -209.668991 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -750.382073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.382073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.782073 (E_RNA) where: Base-Base interactions energy: -416.959 where: short stacking energy: -163.313 Base-Backbone interact. energy: -3.132 local terms energy: -200.690521 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -44.656 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -45.098 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: 36 Temperature: 1.350000 Total energy: -732.290361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.290361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490361 (E_RNA) where: Base-Base interactions energy: -404.080 where: short stacking energy: -154.990 Base-Backbone interact. energy: -3.524 local terms energy: -196.886929 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -41.170 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: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -767.096651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.096651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.296651 (E_RNA) where: Base-Base interactions energy: -424.010 where: short stacking energy: -167.226 Base-Backbone interact. energy: -2.956 local terms energy: -212.330385 where: bonds (distance) C4'-P energy: -45.973 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -761.698342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.698342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.898342 (E_RNA) where: Base-Base interactions energy: -420.940 where: short stacking energy: -167.979 Base-Backbone interact. energy: -3.411 local terms energy: -209.548013 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -41.829 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -45.375 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: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -764.387523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.387523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.587523 (E_RNA) where: Base-Base interactions energy: -422.390 where: short stacking energy: -165.448 Base-Backbone interact. energy: -3.062 local terms energy: -211.135465 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -47.571 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -760.462233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.462233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.662233 (E_RNA) where: Base-Base interactions energy: -426.327 where: short stacking energy: -165.939 Base-Backbone interact. energy: -3.008 local terms energy: -203.327843 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -42.487 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: -127.800 (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: 37 Temperature: 1.100000 Total energy: -758.062098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.062098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.262098 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -160.091 Base-Backbone interact. energy: -2.978 local terms energy: -209.695069 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -46.894 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: 6, replica: 10 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -755.906151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.906151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.906151 (E_RNA) where: Base-Base interactions energy: -419.542 where: short stacking energy: -165.407 Base-Backbone interact. energy: -2.921 local terms energy: -207.443964 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -730.249406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.249406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.249406 (E_RNA) where: Base-Base interactions energy: -396.266 where: short stacking energy: -150.928 Base-Backbone interact. energy: -3.530 local terms energy: -204.452951 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -42.100 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -753.043917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.043917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.843917 (E_RNA) where: Base-Base interactions energy: -405.695 where: short stacking energy: -156.268 Base-Backbone interact. energy: -2.984 local terms energy: -211.164908 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -746.804655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.804655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.004655 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -162.453 Base-Backbone interact. energy: -3.320 local terms energy: -206.757730 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -34.558 tors. eta vs tors. theta energy: -43.715 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: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -734.090506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.090506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.690506 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -154.287 Base-Backbone interact. energy: -3.138 local terms energy: -202.937134 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -43.620 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -42.593 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: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -767.289900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.289900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.489900 (E_RNA) where: Base-Base interactions energy: -424.365 where: short stacking energy: -167.466 Base-Backbone interact. energy: -3.628 local terms energy: -211.496883 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -33.254 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: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -762.527352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.527352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.527352 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -167.557 Base-Backbone interact. energy: -2.721 local terms energy: -208.047635 where: bonds (distance) C4'-P energy: -39.415 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -43.465 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -47.393 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -765.831650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.831650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.831650 (E_RNA) where: Base-Base interactions energy: -424.838 where: short stacking energy: -160.125 Base-Backbone interact. energy: -3.213 local terms energy: -211.781146 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -44.147 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -765.028247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.028247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.228247 (E_RNA) where: Base-Base interactions energy: -422.969 where: short stacking energy: -170.570 Base-Backbone interact. energy: -3.076 local terms energy: -211.183704 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -47.330 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: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -764.468877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.468877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.668877 (E_RNA) where: Base-Base interactions energy: -417.471 where: short stacking energy: -161.421 Base-Backbone interact. energy: -2.996 local terms energy: -216.201688 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -35.293 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: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -759.909746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.909746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.109746 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -164.078 Base-Backbone interact. energy: -3.092 local terms energy: -209.179156 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -39.862 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -49.330 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: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -754.240204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.240204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.440204 (E_RNA) where: Base-Base interactions energy: -417.715 where: short stacking energy: -161.346 Base-Backbone interact. energy: -2.986 local terms energy: -205.739061 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: -127.800 (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: 38 Temperature: 1.250000 Total energy: -739.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.925681 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -153.524 Base-Backbone interact. energy: -3.235 local terms energy: -199.490919 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -31.099 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -743.561684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.561684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.761684 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -158.797 Base-Backbone interact. energy: -2.771 local terms energy: -209.381165 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -45.246 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -741.356636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.356636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956636 (E_RNA) where: Base-Base interactions energy: -412.996 where: short stacking energy: -156.624 Base-Backbone interact. energy: -2.909 local terms energy: -194.052049 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -43.391 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: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -766.622159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.622159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.222159 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -168.389 Base-Backbone interact. energy: -4.610 local terms energy: -207.406171 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -46.938 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -768.671266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.671266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.671266 (E_RNA) where: Base-Base interactions energy: -428.024 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.221 local terms energy: -214.426366 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -34.275 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -768.659639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.659639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.859639 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -164.988 Base-Backbone interact. energy: -2.588 local terms energy: -216.063670 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -769.815773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.815773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.815773 (E_RNA) where: Base-Base interactions energy: -424.660 where: short stacking energy: -166.270 Base-Backbone interact. energy: -3.366 local terms energy: -215.789830 where: bonds (distance) C4'-P energy: -41.394 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -766.929493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.929493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.129493 (E_RNA) where: Base-Base interactions energy: -424.089 where: short stacking energy: -165.569 Base-Backbone interact. energy: -3.081 local terms energy: -211.959981 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -760.546727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.546727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.946727 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -170.009 Base-Backbone interact. energy: -2.313 local terms energy: -211.865419 where: bonds (distance) C4'-P energy: -47.032 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -30.199 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -756.649049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.849049 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -163.160 Base-Backbone interact. energy: -2.952 local terms energy: -207.981996 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -31.813 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -749.551080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.551080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.751080 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -155.885 Base-Backbone interact. energy: -3.032 local terms energy: -207.127772 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -46.970 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: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -746.877146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.877146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.677146 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -158.618 Base-Backbone interact. energy: -3.427 local terms energy: -207.875933 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: -133.200 (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: 39 Temperature: 1.350000 Total energy: -745.955177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.955177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.155177 (E_RNA) where: Base-Base interactions energy: -412.724 where: short stacking energy: -162.469 Base-Backbone interact. energy: -2.187 local terms energy: -203.244791 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -40.437 flat angles C4'-P-C4' energy: -42.485 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -771.404152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.404152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.604152 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -170.339 Base-Backbone interact. energy: -2.970 local terms energy: -214.982679 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: -127.800 (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: 40 Temperature: 0.950000 Total energy: -769.533341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.533341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.133341 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -162.408 Base-Backbone interact. energy: -2.093 local terms energy: -212.401809 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -31.932 tors. eta vs tors. theta energy: -47.041 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -767.814996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.814996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.014996 (E_RNA) where: Base-Base interactions energy: -421.697 where: short stacking energy: -166.360 Base-Backbone interact. energy: -2.930 local terms energy: -215.388665 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -34.908 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -761.430969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.430969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.630969 (E_RNA) where: Base-Base interactions energy: -419.907 where: short stacking energy: -165.401 Base-Backbone interact. energy: -3.114 local terms energy: -210.610389 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -39.727 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -47.847 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -761.035452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.035452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.235452 (E_RNA) where: Base-Base interactions energy: -418.915 where: short stacking energy: -167.859 Base-Backbone interact. energy: -4.051 local terms energy: -210.269140 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -40.481 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -45.201 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: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -751.339243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.339243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.539243 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -156.702 Base-Backbone interact. energy: -3.052 local terms energy: -203.945470 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -744.451327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.451327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.451327 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -166.371 Base-Backbone interact. energy: -3.398 local terms energy: -199.977101 where: bonds (distance) C4'-P energy: -45.967 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -751.371843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.371843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.771843 (E_RNA) where: Base-Base interactions energy: -411.421 where: short stacking energy: -159.514 Base-Backbone interact. energy: -3.238 local terms energy: -207.112336 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -28.120 tors. eta vs tors. theta energy: -43.939 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -747.186189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.186189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.386189 (E_RNA) where: Base-Base interactions energy: -411.595 where: short stacking energy: -163.124 Base-Backbone interact. energy: -2.172 local terms energy: -205.618854 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -45.705 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -46.690 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: 10, replica: 7 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -750.624654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.624654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.824654 (E_RNA) where: Base-Base interactions energy: -408.600 where: short stacking energy: -162.625 Base-Backbone interact. energy: -3.333 local terms energy: -210.891147 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -774.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.317265 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -168.809 Base-Backbone interact. energy: -2.777 local terms energy: -217.703572 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -771.988660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.988660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.188660 (E_RNA) where: Base-Base interactions energy: -429.387 where: short stacking energy: -169.647 Base-Backbone interact. energy: -3.167 local terms energy: -211.634849 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -47.893 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: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -766.611080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.611080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.611080 (E_RNA) where: Base-Base interactions energy: -429.120 where: short stacking energy: -172.176 Base-Backbone interact. energy: -3.063 local terms energy: -208.428152 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -758.996557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.996557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.996557 (E_RNA) where: Base-Base interactions energy: -416.347 where: short stacking energy: -166.689 Base-Backbone interact. energy: -1.405 local terms energy: -215.245133 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -31.776 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -758.397169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.397169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.197169 (E_RNA) where: Base-Base interactions energy: -414.040 where: short stacking energy: -161.556 Base-Backbone interact. energy: -3.004 local terms energy: -208.152895 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -749.880738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.880738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.080738 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -156.567 Base-Backbone interact. energy: -3.519 local terms energy: -211.010276 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -45.521 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: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -746.797140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.797140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.997140 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -164.325 Base-Backbone interact. energy: -2.749 local terms energy: -207.473126 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -46.150 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -746.660121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.660121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.660121 (E_RNA) where: Base-Base interactions energy: -410.097 where: short stacking energy: -165.672 Base-Backbone interact. energy: -2.933 local terms energy: -207.630429 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -44.007 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -44.798 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -751.003927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.003927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.203927 (E_RNA) where: Base-Base interactions energy: -410.587 where: short stacking energy: -156.859 Base-Backbone interact. energy: -3.513 local terms energy: -209.103625 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -44.023 Dist. restrs. and SS energy: -127.800 (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: 41 Temperature: 1.350000 Total energy: -741.512372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.512372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.312372 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -154.977 Base-Backbone interact. energy: -2.987 local terms energy: -199.580926 where: bonds (distance) C4'-P energy: -42.122 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -771.782742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.782742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.982742 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -172.535 Base-Backbone interact. energy: -4.048 local terms energy: -214.233947 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -33.268 tors. eta vs tors. theta energy: -48.016 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: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -771.222135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.222135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.422135 (E_RNA) where: Base-Base interactions energy: -420.870 where: short stacking energy: -161.832 Base-Backbone interact. energy: -3.238 local terms energy: -219.313549 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -766.689638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.689638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.889638 (E_RNA) where: Base-Base interactions energy: -423.474 where: short stacking energy: -160.547 Base-Backbone interact. energy: -2.473 local terms energy: -212.943162 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -44.400 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -44.407 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: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -762.944802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.944802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.144802 (E_RNA) where: Base-Base interactions energy: -420.679 where: short stacking energy: -165.030 Base-Backbone interact. energy: -3.150 local terms energy: -211.315871 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -47.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -760.994897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.994897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.194897 (E_RNA) where: Base-Base interactions energy: -425.716 where: short stacking energy: -157.671 Base-Backbone interact. energy: -2.664 local terms energy: -204.815638 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -43.034 flat angles C4'-P-C4' energy: -38.625 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -47.241 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -754.553059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.553059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.153059 (E_RNA) where: Base-Base interactions energy: -417.001 where: short stacking energy: -164.636 Base-Backbone interact. energy: -1.296 local terms energy: -204.856301 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -42.492 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -44.410 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -743.533706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.533706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.733706 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -149.618 Base-Backbone interact. energy: -3.953 local terms energy: -202.537882 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -38.855 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -42.558 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: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -751.815810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.815810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.815810 (E_RNA) where: Base-Base interactions energy: -419.496 where: short stacking energy: -162.526 Base-Backbone interact. energy: -1.308 local terms energy: -205.011315 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -28.441 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -741.317312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.317312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.117312 (E_RNA) where: Base-Base interactions energy: -403.277 where: short stacking energy: -157.971 Base-Backbone interact. energy: -4.548 local terms energy: -209.292327 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -43.287 flat angles P-C4'-P energy: -27.407 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -742.171482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.171482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771482 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -161.664 Base-Backbone interact. energy: -2.927 local terms energy: -197.455197 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -42.747 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: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -773.255708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.255708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.455708 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -172.733 Base-Backbone interact. energy: -3.037 local terms energy: -211.694820 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.244 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: -127.800 (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: 43 Temperature: 0.950000 Total energy: -760.683000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.683000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883000 (E_RNA) where: Base-Base interactions energy: -421.898 where: short stacking energy: -170.436 Base-Backbone interact. energy: -3.044 local terms energy: -207.941031 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -49.190 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: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -772.216272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.216272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.416272 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -165.484 Base-Backbone interact. energy: -2.909 local terms energy: -216.255716 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -47.700 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -766.991074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.991074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.991074 (E_RNA) where: Base-Base interactions energy: -426.795 where: short stacking energy: -165.273 Base-Backbone interact. energy: -2.912 local terms energy: -211.283849 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -43.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -759.559161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.559161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.759161 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -167.824 Base-Backbone interact. energy: -3.305 local terms energy: -210.499273 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -39.892 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -127.800 (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: 43 Temperature: 1.150000 Total energy: -758.982556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.982556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.582556 (E_RNA) where: Base-Base interactions energy: -414.974 where: short stacking energy: -162.844 Base-Backbone interact. energy: -3.761 local terms energy: -208.847254 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -32.408 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: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -760.229414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.229414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.629414 (E_RNA) where: Base-Base interactions energy: -422.866 where: short stacking energy: -154.770 Base-Backbone interact. energy: -3.592 local terms energy: -204.171928 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -31.688 tors. eta vs tors. theta energy: -42.374 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -752.262996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.262996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.262996 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -156.959 Base-Backbone interact. energy: -2.962 local terms energy: -216.902392 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -34.523 tors. eta vs tors. theta energy: -47.686 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: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -762.131540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.131540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.331540 (E_RNA) where: Base-Base interactions energy: -420.246 where: short stacking energy: -162.728 Base-Backbone interact. energy: -3.005 local terms energy: -211.080556 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -41.023 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -732.218194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.218194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218194 (E_RNA) where: Base-Base interactions energy: -401.542 where: short stacking energy: -157.131 Base-Backbone interact. energy: -2.929 local terms energy: -201.746974 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -37.911 flat angles P-C4'-P energy: -30.682 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -774.241008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.241008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.441008 (E_RNA) where: Base-Base interactions energy: -430.266 where: short stacking energy: -170.864 Base-Backbone interact. energy: -3.866 local terms energy: -212.309302 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -43.385 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: -127.800 (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: 44 Temperature: 0.950000 Total energy: -773.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.048274 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -166.484 Base-Backbone interact. energy: -3.596 local terms energy: -220.052821 where: bonds (distance) C4'-P energy: -46.833 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -44.767 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -48.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -767.258815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.458815 (E_RNA) where: Base-Base interactions energy: -418.691 where: short stacking energy: -165.314 Base-Backbone interact. energy: -3.001 local terms energy: -217.767096 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -34.280 tors. eta vs tors. theta energy: -45.532 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: 44 Temperature: 1.050000 Total energy: -762.667786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.667786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.867786 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -167.308 Base-Backbone interact. energy: -2.900 local terms energy: -206.079720 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -43.508 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: -127.800 (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: 44 Temperature: 1.100000 Total energy: -758.355175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.355175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.555175 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -163.831 Base-Backbone interact. energy: -2.984 local terms energy: -215.286624 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -31.349 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -752.179000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.179000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.179000 (E_RNA) where: Base-Base interactions energy: -410.845 where: short stacking energy: -160.821 Base-Backbone interact. energy: -0.098 local terms energy: -215.236141 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -42.154 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -741.372309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.372309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.572309 (E_RNA) where: Base-Base interactions energy: -405.247 where: short stacking energy: -160.393 Base-Backbone interact. energy: -3.634 local terms energy: -204.690880 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -44.111 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -753.008192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.008192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.208192 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -157.725 Base-Backbone interact. energy: -2.999 local terms energy: -212.014594 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -739.355325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.355325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.555325 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -146.502 Base-Backbone interact. energy: -2.934 local terms energy: -209.071034 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -42.613 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -745.123319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.123319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323319 (E_RNA) where: Base-Base interactions energy: -408.803 where: short stacking energy: -155.620 Base-Backbone interact. energy: -2.985 local terms energy: -205.536118 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -43.062 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -774.192824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.192824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.392824 (E_RNA) where: Base-Base interactions energy: -428.584 where: short stacking energy: -170.612 Base-Backbone interact. energy: -3.215 local terms energy: -214.594221 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -42.774 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -48.281 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -770.104323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.104323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.704323 (E_RNA) where: Base-Base interactions energy: -420.458 where: short stacking energy: -169.002 Base-Backbone interact. energy: -2.890 local terms energy: -215.355563 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -47.633 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -764.150494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.150494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.350494 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -169.570 Base-Backbone interact. energy: -2.948 local terms energy: -211.550591 where: bonds (distance) C4'-P energy: -42.488 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -43.833 flat angles P-C4'-P energy: -35.592 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -753.188039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.188039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.588039 (E_RNA) where: Base-Base interactions energy: -413.333 where: short stacking energy: -161.536 Base-Backbone interact. energy: -2.823 local terms energy: -207.432439 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -45.236 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -760.175761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.175761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.375761 (E_RNA) where: Base-Base interactions energy: -421.630 where: short stacking energy: -164.446 Base-Backbone interact. energy: -0.555 local terms energy: -210.190724 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -42.022 flat angles P-C4'-P energy: -31.707 tors. eta vs tors. theta energy: -48.270 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: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -755.530650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.530650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.130650 (E_RNA) where: Base-Base interactions energy: -410.179 where: short stacking energy: -156.040 Base-Backbone interact. energy: -3.033 local terms energy: -210.918399 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -45.383 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: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -756.522205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.122205 (E_RNA) where: Base-Base interactions energy: -416.523 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.381 local terms energy: -208.218648 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -45.015 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -47.856 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: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -750.374862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.374862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.774862 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -162.642 Base-Backbone interact. energy: -3.031 local terms energy: -207.899078 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -748.517454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.517454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.517454 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -159.801 Base-Backbone interact. energy: -3.095 local terms energy: -204.462709 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -738.104749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.104749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.304749 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -157.075 Base-Backbone interact. energy: -3.269 local terms energy: -205.279886 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -41.216 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -773.781106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.781106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.981106 (E_RNA) where: Base-Base interactions energy: -425.503 where: short stacking energy: -169.545 Base-Backbone interact. energy: -2.943 local terms energy: -217.535598 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -771.006754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.006754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.206754 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -168.784 Base-Backbone interact. energy: -3.532 local terms energy: -212.905326 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -35.028 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: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -765.222034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.222034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.622034 (E_RNA) where: Base-Base interactions energy: -420.153 where: short stacking energy: -167.314 Base-Backbone interact. energy: -3.318 local terms energy: -212.150858 where: bonds (distance) C4'-P energy: -46.166 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -34.979 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: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -760.676314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.676314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.876314 (E_RNA) where: Base-Base interactions energy: -422.643 where: short stacking energy: -169.791 Base-Backbone interact. energy: -4.377 local terms energy: -205.856393 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -127.800 (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: 46 Temperature: 1.100000 Total energy: -755.580726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.580726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.780726 (E_RNA) where: Base-Base interactions energy: -416.817 where: short stacking energy: -165.593 Base-Backbone interact. energy: -2.936 local terms energy: -208.027311 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -42.407 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -755.867313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.867313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.467313 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -160.378 Base-Backbone interact. energy: -2.839 local terms energy: -202.864202 where: bonds (distance) C4'-P energy: -43.916 bonds (distance) P-C4' energy: -40.786 flat angles C4'-P-C4' energy: -42.472 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -760.464691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.464691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.664691 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -163.218 Base-Backbone interact. energy: -3.244 local terms energy: -209.309433 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -739.569472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.569472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.969472 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -157.137 Base-Backbone interact. energy: -2.989 local terms energy: -205.832375 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -33.371 tors. eta vs tors. theta energy: -40.441 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: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -745.418563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.418563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.818563 (E_RNA) where: Base-Base interactions energy: -408.866 where: short stacking energy: -159.037 Base-Backbone interact. energy: -3.120 local terms energy: -203.832532 where: bonds (distance) C4'-P energy: -43.244 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -30.573 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: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -736.360545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.360545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560545 (E_RNA) where: Base-Base interactions energy: -410.292 where: short stacking energy: -161.310 Base-Backbone interact. energy: -4.212 local terms energy: -194.056706 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -45.211 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: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -774.678890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.678890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.078890 (E_RNA) where: Base-Base interactions energy: -427.833 where: short stacking energy: -171.834 Base-Backbone interact. energy: -3.220 local terms energy: -214.026408 where: bonds (distance) C4'-P energy: -46.540 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -41.827 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -129.600 (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: 47 Temperature: 0.950000 Total energy: -767.622521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.622521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.822521 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -167.681 Base-Backbone interact. energy: -3.058 local terms energy: -214.732342 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -765.147233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.147233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.147233 (E_RNA) where: Base-Base interactions energy: -422.952 where: short stacking energy: -162.760 Base-Backbone interact. energy: -3.111 local terms energy: -213.083917 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -41.676 flat angles C4'-P-C4' energy: -44.379 flat angles P-C4'-P energy: -35.320 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -762.721601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.721601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.721601 (E_RNA) where: Base-Base interactions energy: -424.678 where: short stacking energy: -167.583 Base-Backbone interact. energy: -2.071 local terms energy: -209.971711 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -768.709853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.709853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.509853 (E_RNA) where: Base-Base interactions energy: -423.179 where: short stacking energy: -163.061 Base-Backbone interact. energy: -3.222 local terms energy: -209.109296 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -750.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.600386 (E_RNA) where: Base-Base interactions energy: -404.622 where: short stacking energy: -156.927 Base-Backbone interact. energy: -3.037 local terms energy: -214.942189 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -34.932 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: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -747.044357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.044357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.644357 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -155.449 Base-Backbone interact. energy: -3.046 local terms energy: -203.230758 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -39.833 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -42.963 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: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -741.474608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.474608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.674608 (E_RNA) where: Base-Base interactions energy: -410.532 where: short stacking energy: -158.984 Base-Backbone interact. energy: -3.070 local terms energy: -200.072808 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -42.376 flat angles P-C4'-P energy: -27.974 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: 9, replica: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -743.961254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.961254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.961254 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -165.964 Base-Backbone interact. energy: -3.707 local terms energy: -205.803143 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -743.275405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.275405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.475405 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -158.257 Base-Backbone interact. energy: -2.972 local terms energy: -203.720185 where: bonds (distance) C4'-P energy: -40.972 bonds (distance) P-C4' energy: -43.862 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -771.126149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.126149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.326149 (E_RNA) where: Base-Base interactions energy: -426.710 where: short stacking energy: -168.050 Base-Backbone interact. energy: -2.951 local terms energy: -213.665810 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -45.233 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: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -773.582903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.582903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.782903 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -169.051 Base-Backbone interact. energy: -3.433 local terms energy: -217.417700 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -767.788361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.788361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.988361 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -165.375 Base-Backbone interact. energy: -3.067 local terms energy: -210.629012 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -766.956304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.956304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.156304 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -165.627 Base-Backbone interact. energy: -2.409 local terms energy: -211.587697 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -751.216008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.216008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.616008 (E_RNA) where: Base-Base interactions energy: -418.034 where: short stacking energy: -162.447 Base-Backbone interact. energy: -2.174 local terms energy: -201.407343 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: -129.600 (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: 48 Temperature: 1.150000 Total energy: -751.671253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.671253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.871253 (E_RNA) where: Base-Base interactions energy: -413.811 where: short stacking energy: -164.460 Base-Backbone interact. energy: -3.008 local terms energy: -207.052647 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -746.145273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.145273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145273 (E_RNA) where: Base-Base interactions energy: -406.704 where: short stacking energy: -158.916 Base-Backbone interact. energy: -1.728 local terms energy: -211.712859 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -747.525683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.525683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.725683 (E_RNA) where: Base-Base interactions energy: -408.299 where: short stacking energy: -150.904 Base-Backbone interact. energy: -3.067 local terms energy: -208.358874 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -42.808 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -744.495012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.495012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.695012 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -159.237 Base-Backbone interact. energy: -3.585 local terms energy: -199.925064 where: bonds (distance) C4'-P energy: -38.013 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -33.278 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -736.366866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.366866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.966866 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -156.015 Base-Backbone interact. energy: -2.028 local terms energy: -207.300655 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: -131.400 (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: 49 Temperature: 0.900000 Total energy: -775.523330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.523330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.723330 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -169.902 Base-Backbone interact. energy: -2.043 local terms energy: -216.719559 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -45.006 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -47.847 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: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -768.786891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.786891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.986891 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -170.780 Base-Backbone interact. energy: -3.001 local terms energy: -211.319382 where: bonds (distance) C4'-P energy: -43.463 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -35.354 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -757.592361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.592361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.792361 (E_RNA) where: Base-Base interactions energy: -417.351 where: short stacking energy: -159.384 Base-Backbone interact. energy: -1.010 local terms energy: -211.431926 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -30.986 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -762.940934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.940934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.140934 (E_RNA) where: Base-Base interactions energy: -423.410 where: short stacking energy: -166.134 Base-Backbone interact. energy: -3.104 local terms energy: -208.626873 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -39.366 flat angles C4'-P-C4' energy: -39.259 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -761.528912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.528912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.728912 (E_RNA) where: Base-Base interactions energy: -417.546 where: short stacking energy: -161.236 Base-Backbone interact. energy: -3.246 local terms energy: -212.936993 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -44.700 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -45.316 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: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -748.736876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736876 (E_RNA) where: Base-Base interactions energy: -404.580 where: short stacking energy: -157.852 Base-Backbone interact. energy: -3.683 local terms energy: -214.473947 where: bonds (distance) C4'-P energy: -44.226 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -35.298 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -758.016758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.016758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.216758 (E_RNA) where: Base-Base interactions energy: -418.331 where: short stacking energy: -164.280 Base-Backbone interact. energy: -3.514 local terms energy: -208.372504 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -45.703 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: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -752.037394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.037394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.237394 (E_RNA) where: Base-Base interactions energy: -411.703 where: short stacking energy: -160.574 Base-Backbone interact. energy: -1.496 local terms energy: -211.039011 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -32.998 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -127.800 (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: 49 Temperature: 1.300000 Total energy: -748.214781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.214781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.614781 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -158.517 Base-Backbone interact. energy: -2.976 local terms energy: -197.636608 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -43.044 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -746.451895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.451895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.051895 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -153.041 Base-Backbone interact. energy: -3.098 local terms energy: -204.677171 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -31.409 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -772.439181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.439181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.639181 (E_RNA) where: Base-Base interactions energy: -425.860 where: short stacking energy: -169.876 Base-Backbone interact. energy: -3.157 local terms energy: -215.621974 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -48.663 Dist. restrs. and SS energy: -127.800 (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: 50 Temperature: 0.950000 Total energy: -770.041606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.041606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.041606 (E_RNA) where: Base-Base interactions energy: -429.357 where: short stacking energy: -169.162 Base-Backbone interact. energy: -2.833 local terms energy: -211.851456 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -768.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.853019 (E_RNA) where: Base-Base interactions energy: -430.934 where: short stacking energy: -172.363 Base-Backbone interact. energy: -2.954 local terms energy: -206.965859 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: -127.800 (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: 50 Temperature: 1.050000 Total energy: -759.398367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.398367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.198367 (E_RNA) where: Base-Base interactions energy: -413.107 where: short stacking energy: -155.936 Base-Backbone interact. energy: -3.144 local terms energy: -209.947942 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -44.433 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: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -750.164797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.164797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.164797 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -160.756 Base-Backbone interact. energy: -3.107 local terms energy: -211.640041 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -757.054240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.054240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.254240 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -164.281 Base-Backbone interact. energy: -3.932 local terms energy: -206.156110 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -30.155 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -762.358134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.358134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.558134 (E_RNA) where: Base-Base interactions energy: -423.977 where: short stacking energy: -163.804 Base-Backbone interact. energy: -3.221 local terms energy: -207.360237 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -39.152 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -45.711 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: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -742.744591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.744591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.144591 (E_RNA) where: Base-Base interactions energy: -404.537 where: short stacking energy: -157.854 Base-Backbone interact. energy: -3.030 local terms energy: -205.577753 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -739.786414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.786414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786414 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -157.113 Base-Backbone interact. energy: -2.892 local terms energy: -209.678044 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -741.352886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.352886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.752886 (E_RNA) where: Base-Base interactions energy: -409.631 where: short stacking energy: -160.088 Base-Backbone interact. energy: -2.991 local terms energy: -199.131295 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -36.392 flat angles C4'-P-C4' energy: -43.711 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: -129.600 (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: -775.425920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.425920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.625920 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -169.075 Base-Backbone interact. energy: -2.959 local terms energy: -220.229302 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: -127.800 (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: 51 Temperature: 0.950000 Total energy: -769.106917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.106917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.106917 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -170.900 Base-Backbone interact. energy: -2.920 local terms energy: -212.637167 where: bonds (distance) C4'-P energy: -45.119 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -774.397750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.397750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.997750 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -167.986 Base-Backbone interact. energy: -2.743 local terms energy: -212.371959 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.601 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: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -752.208806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.208806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.408806 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -162.789 Base-Backbone interact. energy: -3.232 local terms energy: -207.573538 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -41.399 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -43.398 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: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -757.632796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.632796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.232796 (E_RNA) where: Base-Base interactions energy: -414.914 where: short stacking energy: -163.368 Base-Backbone interact. energy: -2.900 local terms energy: -208.418690 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -45.270 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -44.485 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: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -759.119293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.119293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.319293 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -160.780 Base-Backbone interact. energy: -3.315 local terms energy: -214.467829 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -46.177 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -47.809 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: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -755.962064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.962064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.162064 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -171.095 Base-Backbone interact. energy: -3.267 local terms energy: -206.020802 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: -127.800 (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: 51 Temperature: 1.250000 Total energy: -740.180298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.180298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.180298 (E_RNA) where: Base-Base interactions energy: -398.138 where: short stacking energy: -158.591 Base-Backbone interact. energy: -2.947 local terms energy: -213.095500 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -47.565 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -741.950425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.950425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750425 (E_RNA) where: Base-Base interactions energy: -400.535 where: short stacking energy: -155.837 Base-Backbone interact. energy: -3.543 local terms energy: -204.672700 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -40.853 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -750.858870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.858870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.058870 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -164.588 Base-Backbone interact. energy: -2.969 local terms energy: -204.402601 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -30.852 tors. eta vs tors. theta energy: -42.230 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: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -778.982138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.982138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.182138 (E_RNA) where: Base-Base interactions energy: -430.701 where: short stacking energy: -172.798 Base-Backbone interact. energy: -3.288 local terms energy: -217.193303 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -773.213094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.213094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.413094 (E_RNA) where: Base-Base interactions energy: -429.852 where: short stacking energy: -170.098 Base-Backbone interact. energy: -3.235 local terms energy: -212.325371 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -40.711 flat angles C4'-P-C4' energy: -43.052 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -47.603 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: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -765.584796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.584796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.784796 (E_RNA) where: Base-Base interactions energy: -419.190 where: short stacking energy: -171.238 Base-Backbone interact. energy: -3.166 local terms energy: -215.428349 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: -127.800 (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: 52 Temperature: 1.050000 Total energy: -771.586975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.586975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.786975 (E_RNA) where: Base-Base interactions energy: -425.902 where: short stacking energy: -171.636 Base-Backbone interact. energy: -3.330 local terms energy: -214.554818 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -42.767 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -48.844 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: 5, replica: 3 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -760.146125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.146125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.346125 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -164.105 Base-Backbone interact. energy: -2.221 local terms energy: -210.013897 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -46.928 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -760.152243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.152243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.352243 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -162.887 Base-Backbone interact. energy: -3.713 local terms energy: -210.662570 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -42.204 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -127.800 (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: 52 Temperature: 1.200000 Total energy: -752.970017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.970017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.170017 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -165.422 Base-Backbone interact. energy: -3.275 local terms energy: -205.844281 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -45.292 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: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -746.461240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.461240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.061240 (E_RNA) where: Base-Base interactions energy: -408.121 where: short stacking energy: -162.839 Base-Backbone interact. energy: -2.907 local terms energy: -204.033725 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -38.566 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -740.870279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.470279 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -153.699 Base-Backbone interact. energy: -3.531 local terms energy: -207.971648 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -32.845 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: -131.400 (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: 52 Temperature: 1.350000 Total energy: -747.872315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.072315 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -164.391 Base-Backbone interact. energy: -2.215 local terms energy: -205.704895 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -768.474440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.474440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.474440 (E_RNA) where: Base-Base interactions energy: -424.438 where: short stacking energy: -169.106 Base-Backbone interact. energy: -2.933 local terms energy: -215.102781 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -769.689486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.689486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.889486 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -168.250 Base-Backbone interact. energy: -2.959 local terms energy: -215.217554 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -758.045265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.045265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.045265 (E_RNA) where: Base-Base interactions energy: -420.855 where: short stacking energy: -162.317 Base-Backbone interact. energy: -3.203 local terms energy: -207.986976 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -753.061244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.061244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.261244 (E_RNA) where: Base-Base interactions energy: -414.714 where: short stacking energy: -162.310 Base-Backbone interact. energy: -3.001 local terms energy: -207.546054 where: bonds (distance) C4'-P energy: -46.813 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -40.410 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: -127.800 (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: 53 Temperature: 1.100000 Total energy: -756.830642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.830642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.030642 (E_RNA) where: Base-Base interactions energy: -418.576 where: short stacking energy: -161.061 Base-Backbone interact. energy: -2.963 local terms energy: -207.491146 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -753.011054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.011054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.211054 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -164.679 Base-Backbone interact. energy: -1.512 local terms energy: -209.707624 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -43.459 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: -127.800 (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: 53 Temperature: 1.200000 Total energy: -754.383587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.383587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.383587 (E_RNA) where: Base-Base interactions energy: -412.100 where: short stacking energy: -162.977 Base-Backbone interact. energy: -3.008 local terms energy: -213.275988 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -745.344617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.344617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.144617 (E_RNA) where: Base-Base interactions energy: -413.350 where: short stacking energy: -161.852 Base-Backbone interact. energy: -3.056 local terms energy: -204.738639 where: bonds (distance) C4'-P energy: -41.596 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: -124.200 (S_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: 53 Temperature: 1.300000 Total energy: -746.365089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.365089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.565089 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -153.486 Base-Backbone interact. energy: -3.083 local terms energy: -206.247975 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -41.183 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -44.043 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -739.856692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.856692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.056692 (E_RNA) where: Base-Base interactions energy: -404.655 where: short stacking energy: -160.427 Base-Backbone interact. energy: -4.383 local terms energy: -203.018195 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -42.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -778.314860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.314860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.514860 (E_RNA) where: Base-Base interactions energy: -431.532 where: short stacking energy: -172.867 Base-Backbone interact. energy: -3.097 local terms energy: -215.885437 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -48.838 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -766.357546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.357546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.557546 (E_RNA) where: Base-Base interactions energy: -424.804 where: short stacking energy: -168.517 Base-Backbone interact. energy: -3.003 local terms energy: -210.751053 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: -127.800 (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: 54 Temperature: 1.000000 Total energy: -759.066811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.066811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.266811 (E_RNA) where: Base-Base interactions energy: -417.000 where: short stacking energy: -160.606 Base-Backbone interact. energy: -3.015 local terms energy: -211.252627 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -44.242 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -33.521 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: -127.800 (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: 54 Temperature: 1.050000 Total energy: -749.750333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.750333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.950333 (E_RNA) where: Base-Base interactions energy: -411.825 where: short stacking energy: -165.443 Base-Backbone interact. energy: -3.241 local terms energy: -206.883944 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -37.507 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: -127.800 (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: 54 Temperature: 1.100000 Total energy: -769.362351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.362351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.562351 (E_RNA) where: Base-Base interactions energy: -422.580 where: short stacking energy: -164.769 Base-Backbone interact. energy: -2.952 local terms energy: -216.029589 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -46.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -763.360703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.360703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.760703 (E_RNA) where: Base-Base interactions energy: -420.575 where: short stacking energy: -159.080 Base-Backbone interact. energy: -2.616 local terms energy: -210.569518 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -755.311153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.311153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.511153 (E_RNA) where: Base-Base interactions energy: -421.119 where: short stacking energy: -160.036 Base-Backbone interact. energy: -3.840 local terms energy: -202.552104 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -37.325 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: -127.800 (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: 54 Temperature: 1.250000 Total energy: -748.384809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.384809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.384809 (E_RNA) where: Base-Base interactions energy: -406.175 where: short stacking energy: -161.821 Base-Backbone interact. energy: -3.140 local terms energy: -213.070280 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -45.779 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -740.495588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.495588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.495588 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -149.559 Base-Backbone interact. energy: -3.573 local terms energy: -202.725183 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -30.991 tors. eta vs tors. theta energy: -41.395 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -738.649915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.649915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.649915 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -160.850 Base-Backbone interact. energy: -2.479 local terms energy: -207.023351 where: bonds (distance) C4'-P energy: -43.580 bonds (distance) P-C4' energy: -39.368 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -34.649 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: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -768.922834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.922834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.322834 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -168.568 Base-Backbone interact. energy: -2.941 local terms energy: -212.728437 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -43.776 flat angles P-C4'-P energy: -35.002 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -773.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.863809 (E_RNA) where: Base-Base interactions energy: -428.455 where: short stacking energy: -169.195 Base-Backbone interact. energy: -2.976 local terms energy: -214.432494 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -35.921 tors. eta vs tors. theta energy: -47.900 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: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -767.135845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.135845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.735845 (E_RNA) where: Base-Base interactions energy: -419.267 where: short stacking energy: -163.929 Base-Backbone interact. energy: -2.983 local terms energy: -213.486493 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -42.347 flat angles P-C4'-P energy: -34.108 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: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -762.238437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.238437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.438437 (E_RNA) where: Base-Base interactions energy: -422.188 where: short stacking energy: -167.186 Base-Backbone interact. energy: -3.041 local terms energy: -209.209906 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -42.305 flat angles P-C4'-P energy: -29.018 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: -127.800 (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: 55 Temperature: 1.100000 Total energy: -752.715436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.715436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.515436 (E_RNA) where: Base-Base interactions energy: -410.180 where: short stacking energy: -153.759 Base-Backbone interact. energy: -2.958 local terms energy: -206.377537 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -743.213275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.213275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.413275 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -153.036 Base-Backbone interact. energy: -3.183 local terms energy: -205.380368 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -42.404 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -741.129211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.129211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.529211 (E_RNA) where: Base-Base interactions energy: -410.500 where: short stacking energy: -160.377 Base-Backbone interact. energy: -3.072 local terms energy: -197.956691 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -42.704 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: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -742.524253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.524253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.724253 (E_RNA) where: Base-Base interactions energy: -402.324 where: short stacking energy: -155.778 Base-Backbone interact. energy: -2.572 local terms energy: -209.827770 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -736.076289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.076289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.676289 (E_RNA) where: Base-Base interactions energy: -400.029 where: short stacking energy: -152.427 Base-Backbone interact. energy: -1.390 local terms energy: -203.257301 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -40.131 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -42.022 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: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -738.970651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.970651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.970651 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -159.038 Base-Backbone interact. energy: -3.557 local terms energy: -206.897362 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -32.840 tors. eta vs tors. theta energy: -47.265 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: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -778.334975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.334975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.534975 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -172.442 Base-Backbone interact. energy: -2.540 local terms energy: -216.697978 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -774.328154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.328154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.528154 (E_RNA) where: Base-Base interactions energy: -429.845 where: short stacking energy: -172.622 Base-Backbone interact. energy: -2.959 local terms energy: -213.724259 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -47.377 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: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -766.615492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.615492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.815492 (E_RNA) where: Base-Base interactions energy: -420.337 where: short stacking energy: -163.665 Base-Backbone interact. energy: -3.033 local terms energy: -215.445290 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -47.824 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: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -760.789439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.789439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.789439 (E_RNA) where: Base-Base interactions energy: -422.750 where: short stacking energy: -162.764 Base-Backbone interact. energy: -1.496 local terms energy: -210.543734 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -42.962 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -754.423158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.423158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.823158 (E_RNA) where: Base-Base interactions energy: -411.770 where: short stacking energy: -158.488 Base-Backbone interact. energy: -2.982 local terms energy: -210.071633 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -45.832 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -754.337313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.337313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.537313 (E_RNA) where: Base-Base interactions energy: -410.094 where: short stacking energy: -159.490 Base-Backbone interact. energy: -3.108 local terms energy: -213.335755 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -44.674 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -755.855470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.855470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.055470 (E_RNA) where: Base-Base interactions energy: -415.764 where: short stacking energy: -156.522 Base-Backbone interact. energy: -2.901 local terms energy: -209.390700 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -33.103 tors. eta vs tors. theta energy: -46.134 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -748.474262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.474262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.674262 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -163.020 Base-Backbone interact. energy: -2.952 local terms energy: -208.579090 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -746.304073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.304073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.904073 (E_RNA) where: Base-Base interactions energy: -407.102 where: short stacking energy: -158.709 Base-Backbone interact. energy: -1.856 local terms energy: -205.945339 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -44.642 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: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -742.880604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.880604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.880604 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -161.358 Base-Backbone interact. energy: -2.960 local terms energy: -201.697132 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -773.776569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.776569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.976569 (E_RNA) where: Base-Base interactions energy: -428.936 where: short stacking energy: -171.130 Base-Backbone interact. energy: -2.995 local terms energy: -214.045330 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -35.310 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: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -767.334921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.334921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.734921 (E_RNA) where: Base-Base interactions energy: -422.185 where: short stacking energy: -168.901 Base-Backbone interact. energy: -2.954 local terms energy: -212.595592 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -45.987 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -758.710796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.710796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.510796 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -157.317 Base-Backbone interact. energy: -3.434 local terms energy: -208.126962 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -766.075820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.075820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.275820 (E_RNA) where: Base-Base interactions energy: -425.876 where: short stacking energy: -168.733 Base-Backbone interact. energy: -3.070 local terms energy: -209.330248 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -41.192 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -44.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -755.086559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.086559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.686559 (E_RNA) where: Base-Base interactions energy: -408.085 where: short stacking energy: -161.088 Base-Backbone interact. energy: -1.868 local terms energy: -213.733554 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -31.939 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -762.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.388730 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -162.245 Base-Backbone interact. energy: -3.780 local terms energy: -212.429086 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -32.288 tors. eta vs tors. theta energy: -45.178 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -756.579117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.579117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.779117 (E_RNA) where: Base-Base interactions energy: -418.973 where: short stacking energy: -168.640 Base-Backbone interact. energy: -1.365 local terms energy: -208.441335 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -31.901 tors. eta vs tors. theta energy: -45.559 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: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -748.438637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.438637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.638637 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -155.056 Base-Backbone interact. energy: -3.569 local terms energy: -199.526704 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -40.377 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -41.681 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -740.119358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.119358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.519358 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -145.518 Base-Backbone interact. energy: -2.949 local terms energy: -200.979845 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: -129.600 (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: 57 Temperature: 1.350000 Total energy: -748.348874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.348874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.348874 (E_RNA) where: Base-Base interactions energy: -411.668 where: short stacking energy: -158.004 Base-Backbone interact. energy: -1.746 local terms energy: -208.935231 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -43.100 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -766.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.884694 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -169.811 Base-Backbone interact. energy: -3.536 local terms energy: -210.262996 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: -127.800 (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: 58 Temperature: 0.950000 Total energy: -765.352524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.352524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.552524 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -168.614 Base-Backbone interact. energy: -3.660 local terms energy: -211.630923 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -41.378 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: -127.800 (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: 58 Temperature: 1.000000 Total energy: -770.805992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.805992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.005992 (E_RNA) where: Base-Base interactions energy: -430.051 where: short stacking energy: -169.344 Base-Backbone interact. energy: -2.697 local terms energy: -210.257393 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: -127.800 (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: 58 Temperature: 1.050000 Total energy: -749.422193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.422193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.622193 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -160.839 Base-Backbone interact. energy: -4.155 local terms energy: -209.143566 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -30.853 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -759.381608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.381608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.581608 (E_RNA) where: Base-Base interactions energy: -419.696 where: short stacking energy: -164.500 Base-Backbone interact. energy: -3.946 local terms energy: -207.939897 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -39.528 flat angles P-C4'-P energy: -32.119 tors. eta vs tors. theta energy: -43.295 Dist. restrs. and SS energy: -127.800 (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: 58 Temperature: 1.150000 Total energy: -754.849456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.849456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.849456 (E_RNA) where: Base-Base interactions energy: -417.143 where: short stacking energy: -159.326 Base-Backbone interact. energy: -2.821 local terms energy: -208.885805 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -41.760 flat angles P-C4'-P energy: -35.992 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -748.717303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.717303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.717303 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -157.630 Base-Backbone interact. energy: -3.131 local terms energy: -214.773533 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -743.415525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.415525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.615525 (E_RNA) where: Base-Base interactions energy: -407.098 where: short stacking energy: -155.423 Base-Backbone interact. energy: -3.481 local terms energy: -205.036978 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -739.891814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.891814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.091814 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -159.023 Base-Backbone interact. energy: -2.714 local terms energy: -203.971679 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -30.237 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: -127.800 (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: 58 Temperature: 1.350000 Total energy: -744.830797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.830797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.830797 (E_RNA) where: Base-Base interactions energy: -412.291 where: short stacking energy: -163.794 Base-Backbone interact. energy: -3.736 local terms energy: -202.803995 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -48.194 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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -769.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.422638 (E_RNA) where: Base-Base interactions energy: -426.796 where: short stacking energy: -169.576 Base-Backbone interact. energy: -3.296 local terms energy: -211.330546 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -48.762 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -770.418763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.418763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.618763 (E_RNA) where: Base-Base interactions energy: -423.433 where: short stacking energy: -170.476 Base-Backbone interact. energy: -3.545 local terms energy: -215.640938 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -36.075 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: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -763.908099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.908099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.908099 (E_RNA) where: Base-Base interactions energy: -423.520 where: short stacking energy: -167.478 Base-Backbone interact. energy: -3.022 local terms energy: -211.365881 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -749.134491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.134491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.734491 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -162.983 Base-Backbone interact. energy: -2.705 local terms energy: -207.719415 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -39.136 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -46.656 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -757.504109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.504109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.704109 (E_RNA) where: Base-Base interactions energy: -417.773 where: short stacking energy: -160.877 Base-Backbone interact. energy: -2.420 local terms energy: -209.511342 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -42.396 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -740.378342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.378342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.378342 (E_RNA) where: Base-Base interactions energy: -400.082 where: short stacking energy: -157.879 Base-Backbone interact. energy: -3.118 local terms energy: -211.178260 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -43.322 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -754.477568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.477568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.077568 (E_RNA) where: Base-Base interactions energy: -409.979 where: short stacking energy: -162.253 Base-Backbone interact. energy: -1.920 local terms energy: -211.178203 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -38.219 flat angles P-C4'-P energy: -33.297 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: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -737.932924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.932924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.132924 (E_RNA) where: Base-Base interactions energy: -401.941 where: short stacking energy: -156.006 Base-Backbone interact. energy: -3.129 local terms energy: -205.062711 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -41.995 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -752.076623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.076623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.076623 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -158.971 Base-Backbone interact. energy: -3.034 local terms energy: -208.825828 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -742.040010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.040010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240010 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -156.984 Base-Backbone interact. energy: -3.127 local terms energy: -205.315339 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -44.433 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -765.151087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.151087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.351087 (E_RNA) where: Base-Base interactions energy: -422.836 where: short stacking energy: -167.150 Base-Backbone interact. energy: -2.918 local terms energy: -211.597406 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -34.962 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -770.157269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.157269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.357269 (E_RNA) where: Base-Base interactions energy: -432.169 where: short stacking energy: -175.251 Base-Backbone interact. energy: -2.816 local terms energy: -207.373029 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -43.575 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -763.218421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.218421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.418421 (E_RNA) where: Base-Base interactions energy: -423.497 where: short stacking energy: -170.373 Base-Backbone interact. energy: -3.230 local terms energy: -208.691348 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -33.389 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -764.908455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.908455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.108455 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -163.719 Base-Backbone interact. energy: -3.009 local terms energy: -218.044824 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -35.350 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -127.800 (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: 60 Temperature: 1.100000 Total energy: -753.119656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.119656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.519656 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -163.584 Base-Backbone interact. energy: -2.936 local terms energy: -210.458957 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -33.520 tors. eta vs tors. theta energy: -45.701 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -764.868958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.868958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.268958 (E_RNA) where: Base-Base interactions energy: -421.279 where: short stacking energy: -161.089 Base-Backbone interact. energy: -2.675 local terms energy: -211.315070 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -752.666116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.666116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.866116 (E_RNA) where: Base-Base interactions energy: -411.297 where: short stacking energy: -163.928 Base-Backbone interact. energy: -3.112 local terms energy: -210.457515 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -46.810 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: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -747.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401923 (E_RNA) where: Base-Base interactions energy: -404.998 where: short stacking energy: -149.416 Base-Backbone interact. energy: -3.088 local terms energy: -209.315399 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -753.914996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.914996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.114996 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -157.954 Base-Backbone interact. energy: -3.935 local terms energy: -210.738322 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -43.845 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -47.784 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: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -744.135546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.135546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.535546 (E_RNA) where: Base-Base interactions energy: -407.786 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.594 local terms energy: -206.156035 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -773.335922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.335922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.535922 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -172.993 Base-Backbone interact. energy: -2.913 local terms energy: -212.184315 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -769.972763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.972763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.172763 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -169.537 Base-Backbone interact. energy: -0.523 local terms energy: -214.958814 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -35.346 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: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -764.677180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.677180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.877180 (E_RNA) where: Base-Base interactions energy: -423.657 where: short stacking energy: -165.114 Base-Backbone interact. energy: -2.917 local terms energy: -210.303530 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -44.896 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -44.162 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: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -757.760418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.760418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.360418 (E_RNA) where: Base-Base interactions energy: -415.456 where: short stacking energy: -160.602 Base-Backbone interact. energy: -3.701 local terms energy: -207.203804 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: -131.400 (S_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: 61 Temperature: 1.100000 Total energy: -757.126557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.126557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.126557 (E_RNA) where: Base-Base interactions energy: -418.717 where: short stacking energy: -162.478 Base-Backbone interact. energy: -3.098 local terms energy: -209.311180 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -756.106775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.106775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.506775 (E_RNA) where: Base-Base interactions energy: -418.112 where: short stacking energy: -159.250 Base-Backbone interact. energy: -2.664 local terms energy: -205.730379 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -31.696 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: 9 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -739.128576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.128576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.328576 (E_RNA) where: Base-Base interactions energy: -405.225 where: short stacking energy: -158.391 Base-Backbone interact. energy: -3.447 local terms energy: -202.656675 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -39.974 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -761.768087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.768087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.968087 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -168.393 Base-Backbone interact. energy: -2.982 local terms energy: -207.580269 where: bonds (distance) C4'-P energy: -43.536 bonds (distance) P-C4' energy: -41.900 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -752.675658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.675658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.675658 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -164.815 Base-Backbone interact. energy: -3.380 local terms energy: -208.023733 where: bonds (distance) C4'-P energy: -40.934 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -46.200 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -742.593466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.593466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.793466 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -157.397 Base-Backbone interact. energy: -2.027 local terms energy: -198.475187 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -773.227836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.227836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.427836 (E_RNA) where: Base-Base interactions energy: -425.870 where: short stacking energy: -168.273 Base-Backbone interact. energy: -3.673 local terms energy: -215.884483 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -34.299 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -771.466858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.466858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.666858 (E_RNA) where: Base-Base interactions energy: -429.149 where: short stacking energy: -171.797 Base-Backbone interact. energy: -2.892 local terms energy: -211.625110 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -43.556 flat angles C4'-P-C4' energy: -41.003 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -48.216 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: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -761.730793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.730793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.530793 (E_RNA) where: Base-Base interactions energy: -413.435 where: short stacking energy: -161.271 Base-Backbone interact. energy: -3.083 local terms energy: -212.013004 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -46.035 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -44.294 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -767.475373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.475373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.675373 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -167.233 Base-Backbone interact. energy: -3.082 local terms energy: -213.194897 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -758.805322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.805322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.005322 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -165.296 Base-Backbone interact. energy: -2.008 local terms energy: -207.096272 where: bonds (distance) C4'-P energy: -46.088 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -41.957 flat angles P-C4'-P energy: -34.274 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: -127.800 (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: 62 Temperature: 1.150000 Total energy: -753.468734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.468734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.468734 (E_RNA) where: Base-Base interactions energy: -413.886 where: short stacking energy: -162.306 Base-Backbone interact. energy: -3.130 local terms energy: -210.452698 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -41.494 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -761.483124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.483124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.483124 (E_RNA) where: Base-Base interactions energy: -419.572 where: short stacking energy: -165.838 Base-Backbone interact. energy: -3.466 local terms energy: -212.445428 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -747.758935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.758935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.758935 (E_RNA) where: Base-Base interactions energy: -409.205 where: short stacking energy: -161.942 Base-Backbone interact. energy: -3.176 local terms energy: -209.377947 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -39.678 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -746.706188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.706188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.506188 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -159.208 Base-Backbone interact. energy: -2.997 local terms energy: -201.401800 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -43.164 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -42.911 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: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -736.636986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.636986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.236986 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -153.565 Base-Backbone interact. energy: -3.568 local terms energy: -197.376749 where: bonds (distance) C4'-P energy: -40.639 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.509 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: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -776.684087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.684087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.884087 (E_RNA) where: Base-Base interactions energy: -430.125 where: short stacking energy: -171.117 Base-Backbone interact. energy: -2.721 local terms energy: -216.038398 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -768.564417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.564417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.764417 (E_RNA) where: Base-Base interactions energy: -422.738 where: short stacking energy: -165.220 Base-Backbone interact. energy: -2.983 local terms energy: -215.043966 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -43.368 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -47.328 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -756.229589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.229589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.029589 (E_RNA) where: Base-Base interactions energy: -407.657 where: short stacking energy: -160.798 Base-Backbone interact. energy: -3.216 local terms energy: -212.156624 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -42.615 flat angles P-C4'-P energy: -34.247 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: 4, replica: 7 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -754.501926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.501926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.701926 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -161.433 Base-Backbone interact. energy: -2.595 local terms energy: -209.160292 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -41.571 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -46.001 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: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -757.019511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.019511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.219511 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -165.656 Base-Backbone interact. energy: -2.930 local terms energy: -206.396710 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -760.013359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.013359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.213359 (E_RNA) where: Base-Base interactions energy: -414.885 where: short stacking energy: -160.946 Base-Backbone interact. energy: -3.094 local terms energy: -214.234071 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -746.320877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.320877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.120877 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -157.127 Base-Backbone interact. energy: -3.355 local terms energy: -209.130285 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -41.155 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -764.361010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.361010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.561010 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -163.553 Base-Backbone interact. energy: -3.426 local terms energy: -210.731086 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -749.987755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.987755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.187755 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -164.559 Base-Backbone interact. energy: -2.057 local terms energy: -202.178412 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -735.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.615833 (E_RNA) where: Base-Base interactions energy: -399.594 where: short stacking energy: -159.646 Base-Backbone interact. energy: -2.861 local terms energy: -207.161121 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -772.517340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.517340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.717340 (E_RNA) where: Base-Base interactions energy: -426.421 where: short stacking energy: -169.716 Base-Backbone interact. energy: -2.988 local terms energy: -215.309191 where: bonds (distance) C4'-P energy: -46.586 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -44.797 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -773.368066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.368066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.368066 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -168.467 Base-Backbone interact. energy: -2.957 local terms energy: -217.382674 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -35.700 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -767.130269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.130269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.530269 (E_RNA) where: Base-Base interactions energy: -425.361 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.852 local terms energy: -211.317432 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -44.146 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -755.491528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.491528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.491528 (E_RNA) where: Base-Base interactions energy: -419.339 where: short stacking energy: -167.659 Base-Backbone interact. energy: -3.583 local terms energy: -206.570118 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -762.015209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.015209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.215209 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -169.752 Base-Backbone interact. energy: -2.996 local terms energy: -206.121249 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.867 tors. eta vs tors. theta energy: -46.220 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: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -756.399970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.399970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.599970 (E_RNA) where: Base-Base interactions energy: -416.530 where: short stacking energy: -160.671 Base-Backbone interact. energy: -2.935 local terms energy: -209.135273 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -42.345 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -44.260 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: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -753.402495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.402495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.602495 (E_RNA) where: Base-Base interactions energy: -416.649 where: short stacking energy: -163.639 Base-Backbone interact. energy: -2.568 local terms energy: -206.386095 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: -127.800 (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: 64 Temperature: 1.250000 Total energy: -742.546209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.546209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.946209 (E_RNA) where: Base-Base interactions energy: -403.619 where: short stacking energy: -145.174 Base-Backbone interact. energy: -3.028 local terms energy: -206.299907 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -32.052 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -747.033002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.033002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.033002 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -156.784 Base-Backbone interact. energy: -3.514 local terms energy: -207.316073 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -40.778 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -729.216482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.216482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.216482 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -155.090 Base-Backbone interact. energy: -3.742 local terms energy: -204.077366 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -775.517407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.517407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.717407 (E_RNA) where: Base-Base interactions energy: -432.987 where: short stacking energy: -171.718 Base-Backbone interact. energy: -1.130 local terms energy: -213.600056 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -772.089380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.089380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.289380 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -166.689 Base-Backbone interact. energy: -2.922 local terms energy: -218.944091 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -765.197164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.197164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.597164 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -155.551 Base-Backbone interact. energy: -3.425 local terms energy: -209.211871 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -45.519 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -44.346 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: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -766.806354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.806354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.006354 (E_RNA) where: Base-Base interactions energy: -426.634 where: short stacking energy: -165.286 Base-Backbone interact. energy: -3.196 local terms energy: -209.176727 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -33.641 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -762.995432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.995432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.195432 (E_RNA) where: Base-Base interactions energy: -420.969 where: short stacking energy: -170.074 Base-Backbone interact. energy: -2.037 local terms energy: -212.190185 where: bonds (distance) C4'-P energy: -45.706 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -29.267 tors. eta vs tors. theta energy: -47.170 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -756.653304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.653304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.653304 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -167.561 Base-Backbone interact. energy: -2.680 local terms energy: -202.948790 where: bonds (distance) C4'-P energy: -42.185 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -765.963509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.963509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.563509 (E_RNA) where: Base-Base interactions energy: -420.773 where: short stacking energy: -168.432 Base-Backbone interact. energy: -2.956 local terms energy: -210.834263 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -45.159 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: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -746.850612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.850612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250612 (E_RNA) where: Base-Base interactions energy: -405.199 where: short stacking energy: -163.625 Base-Backbone interact. energy: -2.945 local terms energy: -209.106963 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -42.470 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -45.713 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: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -748.408910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.408910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.608910 (E_RNA) where: Base-Base interactions energy: -405.606 where: short stacking energy: -157.492 Base-Backbone interact. energy: -3.059 local terms energy: -211.944488 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -32.434 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: -127.800 (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: 65 Temperature: 1.350000 Total energy: -741.761255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.761255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161255 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -154.404 Base-Backbone interact. energy: -2.285 local terms energy: -205.250385 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -43.577 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: 1, replica: 7 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -775.778576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.778576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.378576 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -171.478 Base-Backbone interact. energy: -2.925 local terms energy: -216.518120 where: bonds (distance) C4'-P energy: -47.413 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -47.682 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -768.698801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.698801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.898801 (E_RNA) where: Base-Base interactions energy: -423.553 where: short stacking energy: -166.398 Base-Backbone interact. energy: -3.089 local terms energy: -214.257223 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -45.381 flat angles P-C4'-P energy: -34.361 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -763.388109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.388109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.788109 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -152.404 Base-Backbone interact. energy: -2.599 local terms energy: -215.377478 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -36.094 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -760.699210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.699210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.899210 (E_RNA) where: Base-Base interactions energy: -416.451 where: short stacking energy: -160.757 Base-Backbone interact. energy: -2.946 local terms energy: -213.502412 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -43.660 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -763.802579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.802579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.602579 (E_RNA) where: Base-Base interactions energy: -413.208 where: short stacking energy: -155.703 Base-Backbone interact. energy: -3.033 local terms energy: -214.361681 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -752.230287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.230287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.430287 (E_RNA) where: Base-Base interactions energy: -411.136 where: short stacking energy: -160.844 Base-Backbone interact. energy: -3.745 local terms energy: -209.549458 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -43.700 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -48.266 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: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -759.793271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.793271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.793271 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -166.350 Base-Backbone interact. energy: -2.965 local terms energy: -210.075420 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -745.042781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.042781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.042781 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -168.147 Base-Backbone interact. energy: -3.010 local terms energy: -198.153024 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -40.605 flat angles C4'-P-C4' energy: -39.912 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -739.681034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.681034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881034 (E_RNA) where: Base-Base interactions energy: -398.441 where: short stacking energy: -154.412 Base-Backbone interact. energy: -2.935 local terms energy: -210.504247 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -44.731 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -742.598068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.598068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.798068 (E_RNA) where: Base-Base interactions energy: -405.683 where: short stacking energy: -161.152 Base-Backbone interact. energy: -3.377 local terms energy: -205.738141 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -47.027 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: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -767.896616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.896616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.296616 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -166.910 Base-Backbone interact. energy: -2.990 local terms energy: -216.376110 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -46.746 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -768.138939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.138939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.338939 (E_RNA) where: Base-Base interactions energy: -429.684 where: short stacking energy: -170.250 Base-Backbone interact. energy: -1.760 local terms energy: -208.894734 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -43.950 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: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -765.679036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.679036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679036 (E_RNA) where: Base-Base interactions energy: -425.211 where: short stacking energy: -164.942 Base-Backbone interact. energy: -3.657 local terms energy: -210.810934 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -765.928854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.928854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.528854 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -166.729 Base-Backbone interact. energy: -2.977 local terms energy: -217.008100 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -45.884 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -49.937 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: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -761.552965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.552965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.552965 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -169.022 Base-Backbone interact. energy: -3.319 local terms energy: -207.635448 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -39.169 flat angles C4'-P-C4' energy: -44.613 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -752.091711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.091711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.091711 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -164.300 Base-Backbone interact. energy: -3.110 local terms energy: -210.931269 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -752.882583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.882583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.882583 (E_RNA) where: Base-Base interactions energy: -413.915 where: short stacking energy: -161.201 Base-Backbone interact. energy: -3.013 local terms energy: -209.954849 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -738.722925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.722925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.922925 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -159.928 Base-Backbone interact. energy: -3.197 local terms energy: -209.110435 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -737.200206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.200206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.400206 (E_RNA) where: Base-Base interactions energy: -404.955 where: short stacking energy: -154.518 Base-Backbone interact. energy: -2.434 local terms energy: -202.010719 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -42.300 flat angles C4'-P-C4' energy: -40.415 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -749.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.978477 (E_RNA) where: Base-Base interactions energy: -408.123 where: short stacking energy: -156.830 Base-Backbone interact. energy: -3.539 local terms energy: -212.317080 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -45.090 flat angles P-C4'-P energy: -30.445 tors. eta vs tors. theta energy: -47.789 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: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -774.329206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.329206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.529206 (E_RNA) where: Base-Base interactions energy: -425.658 where: short stacking energy: -170.315 Base-Backbone interact. energy: -2.960 local terms energy: -217.910268 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -771.232139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.232139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.432139 (E_RNA) where: Base-Base interactions energy: -427.579 where: short stacking energy: -169.431 Base-Backbone interact. energy: -2.834 local terms energy: -213.019089 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -127.800 (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: 68 Temperature: 1.000000 Total energy: -767.651968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.651968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.851968 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -166.332 Base-Backbone interact. energy: -3.669 local terms energy: -211.363314 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: -127.800 (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: 68 Temperature: 1.050000 Total energy: -765.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.567989 (E_RNA) where: Base-Base interactions energy: -426.405 where: short stacking energy: -169.125 Base-Backbone interact. energy: -2.925 local terms energy: -208.238521 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -761.189010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.189010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.589010 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -162.482 Base-Backbone interact. energy: -3.534 local terms energy: -212.973868 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -44.697 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -47.760 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -756.912573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.912573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.312573 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -160.892 Base-Backbone interact. energy: -1.787 local terms energy: -212.532023 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -43.906 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: -129.600 (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: 68 Temperature: 1.200000 Total energy: -745.440960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.440960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.440960 (E_RNA) where: Base-Base interactions energy: -408.080 where: short stacking energy: -159.609 Base-Backbone interact. energy: -4.072 local terms energy: -207.288906 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -751.444570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.444570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.244570 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -160.810 Base-Backbone interact. energy: -2.985 local terms energy: -209.056108 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -48.487 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -754.339698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.339698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.539698 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -161.853 Base-Backbone interact. energy: -3.080 local terms energy: -206.517032 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -41.539 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -736.737555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.737555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.937555 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -156.527 Base-Backbone interact. energy: -3.835 local terms energy: -205.988473 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -39.485 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -42.417 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -770.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.367669 (E_RNA) where: Base-Base interactions energy: -425.015 where: short stacking energy: -170.786 Base-Backbone interact. energy: -3.394 local terms energy: -213.958404 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -773.263040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.263040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.463040 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -168.037 Base-Backbone interact. energy: -3.600 local terms energy: -215.983033 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -768.429905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.429905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.429905 (E_RNA) where: Base-Base interactions energy: -427.208 where: short stacking energy: -168.574 Base-Backbone interact. energy: -3.244 local terms energy: -211.978115 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -765.342819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.342819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.542819 (E_RNA) where: Base-Base interactions energy: -423.275 where: short stacking energy: -166.217 Base-Backbone interact. energy: -2.933 local terms energy: -211.335247 where: bonds (distance) C4'-P energy: -45.388 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -47.028 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: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -756.506324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.506324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.506324 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -160.503 Base-Backbone interact. energy: -3.030 local terms energy: -214.502137 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -48.443 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -753.480655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.480655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.880655 (E_RNA) where: Base-Base interactions energy: -414.692 where: short stacking energy: -157.531 Base-Backbone interact. energy: -1.250 local terms energy: -207.938087 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -41.629 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: -129.600 (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: 69 Temperature: 1.200000 Total energy: -745.234119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.234119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.634119 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -161.074 Base-Backbone interact. energy: -2.986 local terms energy: -211.377783 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -31.823 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: 8, replica: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -751.546576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.546576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.746576 (E_RNA) where: Base-Base interactions energy: -413.081 where: short stacking energy: -162.611 Base-Backbone interact. energy: -1.012 local terms energy: -209.654489 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -46.519 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: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -747.429319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.429319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.829319 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -160.271 Base-Backbone interact. energy: -2.562 local terms energy: -205.485413 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -730.170379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.170379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.170379 (E_RNA) where: Base-Base interactions energy: -392.644 where: short stacking energy: -159.914 Base-Backbone interact. energy: -3.004 local terms energy: -208.522384 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -775.774580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.774580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.974580 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -168.721 Base-Backbone interact. energy: -3.588 local terms energy: -217.629923 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -33.933 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -766.024773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.024773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.424773 (E_RNA) where: Base-Base interactions energy: -422.230 where: short stacking energy: -167.616 Base-Backbone interact. energy: -2.881 local terms energy: -211.312898 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -42.528 flat angles C4'-P-C4' energy: -41.137 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -47.514 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -769.523646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.523646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.723646 (E_RNA) where: Base-Base interactions energy: -428.460 where: short stacking energy: -170.396 Base-Backbone interact. energy: -2.976 local terms energy: -210.287362 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -43.549 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -31.975 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -762.563476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.563476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963476 (E_RNA) where: Base-Base interactions energy: -419.341 where: short stacking energy: -165.667 Base-Backbone interact. energy: -2.553 local terms energy: -211.070070 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -44.055 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: 5, replica: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -753.087170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.087170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.287170 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -170.841 Base-Backbone interact. energy: -3.190 local terms energy: -208.451325 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -33.866 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -746.980927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.980927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.180927 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -160.941 Base-Backbone interact. energy: -3.129 local terms energy: -204.811672 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: -127.800 (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: 70 Temperature: 1.200000 Total energy: -750.931419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.931419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.731419 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -158.783 Base-Backbone interact. energy: -3.624 local terms energy: -206.262399 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -758.559044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.559044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.559044 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -161.916 Base-Backbone interact. energy: -2.920 local terms energy: -209.667020 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -44.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -739.783459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.783459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.983459 (E_RNA) where: Base-Base interactions energy: -407.825 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.932 local terms energy: -203.227014 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -33.412 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -743.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.805164 (E_RNA) where: Base-Base interactions energy: -409.577 where: short stacking energy: -162.018 Base-Backbone interact. energy: -1.270 local terms energy: -206.958509 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -42.796 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -772.558291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.558291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.958291 (E_RNA) where: Base-Base interactions energy: -420.538 where: short stacking energy: -163.731 Base-Backbone interact. energy: -2.929 local terms energy: -219.490422 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -35.308 tors. eta vs tors. theta energy: -47.661 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: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -764.104149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.104149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.704149 (E_RNA) where: Base-Base interactions energy: -421.234 where: short stacking energy: -166.239 Base-Backbone interact. energy: -2.973 local terms energy: -208.497172 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -31.335 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: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -763.205183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.205183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.405183 (E_RNA) where: Base-Base interactions energy: -418.535 where: short stacking energy: -165.209 Base-Backbone interact. energy: -3.168 local terms energy: -213.701914 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -44.118 flat angles P-C4'-P energy: -35.309 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: 71 Temperature: 1.050000 Total energy: -758.820854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.820854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.020854 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -163.156 Base-Backbone interact. energy: -2.962 local terms energy: -209.759432 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -760.944075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.944075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.944075 (E_RNA) where: Base-Base interactions energy: -420.845 where: short stacking energy: -164.767 Base-Backbone interact. energy: -3.014 local terms energy: -211.084142 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -759.066715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.066715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.066715 (E_RNA) where: Base-Base interactions energy: -415.608 where: short stacking energy: -159.170 Base-Backbone interact. energy: -3.001 local terms energy: -214.458489 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -42.634 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -47.559 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -737.491609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.491609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.691609 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -156.105 Base-Backbone interact. energy: -2.931 local terms energy: -210.824358 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -40.875 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -127.800 (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: 71 Temperature: 1.250000 Total energy: -747.556086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.556086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.956086 (E_RNA) where: Base-Base interactions energy: -408.315 where: short stacking energy: -159.113 Base-Backbone interact. energy: -3.469 local terms energy: -206.171984 where: bonds (distance) C4'-P energy: -41.273 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -44.630 Dist. restrs. and SS energy: -129.600 (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: 71 Temperature: 1.300000 Total energy: -749.790977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.790977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.390977 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -161.943 Base-Backbone interact. energy: -3.294 local terms energy: -209.621809 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -40.030 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -131.400 (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: 71 Temperature: 1.350000 Total energy: -739.586097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.586097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.386097 (E_RNA) where: Base-Base interactions energy: -400.224 where: short stacking energy: -161.845 Base-Backbone interact. energy: -2.909 local terms energy: -203.253424 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -770.325621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.325621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.525621 (E_RNA) where: Base-Base interactions energy: -427.687 where: short stacking energy: -170.255 Base-Backbone interact. energy: -1.011 local terms energy: -213.827157 where: bonds (distance) C4'-P energy: -46.879 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -34.463 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -769.311220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.311220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.511220 (E_RNA) where: Base-Base interactions energy: -424.763 where: short stacking energy: -170.186 Base-Backbone interact. energy: -3.402 local terms energy: -213.345869 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -758.040179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.040179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.840179 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -163.596 Base-Backbone interact. energy: -3.187 local terms energy: -209.965550 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -34.534 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: -124.200 (S_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: 72 Temperature: 1.050000 Total energy: -762.584762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.584762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.384762 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -155.580 Base-Backbone interact. energy: -1.991 local terms energy: -209.702252 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -41.667 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -44.394 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: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -753.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.422785 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -157.980 Base-Backbone interact. energy: -2.911 local terms energy: -209.766962 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -41.019 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -44.481 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: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -748.194232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.194232 (E_RNA) where: Base-Base interactions energy: -410.619 where: short stacking energy: -162.073 Base-Backbone interact. energy: -3.002 local terms energy: -208.573571 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.309 flat angles P-C4'-P energy: -31.967 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -758.813717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.813717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.213717 (E_RNA) where: Base-Base interactions energy: -418.600 where: short stacking energy: -163.895 Base-Backbone interact. energy: -2.998 local terms energy: -207.615281 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -40.296 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -129.600 (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: 72 Temperature: 1.250000 Total energy: -736.925228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.925228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.725228 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -157.740 Base-Backbone interact. energy: -2.957 local terms energy: -206.845852 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -752.438469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.438469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.638469 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -164.367 Base-Backbone interact. energy: -2.975 local terms energy: -201.663128 where: bonds (distance) C4'-P energy: -44.830 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -37.591 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -737.988148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.988148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.788148 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -149.462 Base-Backbone interact. energy: -3.058 local terms energy: -204.971014 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -41.726 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: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -773.870104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.870104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.070104 (E_RNA) where: Base-Base interactions energy: -422.897 where: short stacking energy: -167.434 Base-Backbone interact. energy: -3.624 local terms energy: -219.549559 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: -127.800 (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: 73 Temperature: 0.950000 Total energy: -770.894555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.894555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.094555 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -167.712 Base-Backbone interact. energy: -2.936 local terms energy: -213.622898 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -31.792 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -761.326541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.326541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.526541 (E_RNA) where: Base-Base interactions energy: -423.995 where: short stacking energy: -167.382 Base-Backbone interact. energy: -3.059 local terms energy: -206.472380 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -38.146 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -46.824 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -766.449668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.449668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.649668 (E_RNA) where: Base-Base interactions energy: -421.463 where: short stacking energy: -164.303 Base-Backbone interact. energy: -3.409 local terms energy: -213.777304 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -32.850 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -763.894755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.894755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.094755 (E_RNA) where: Base-Base interactions energy: -424.332 where: short stacking energy: -163.845 Base-Backbone interact. energy: -3.176 local terms energy: -208.586318 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -754.681763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.681763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.881763 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -164.350 Base-Backbone interact. energy: -3.499 local terms energy: -203.677676 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -42.722 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: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -750.099509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.099509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.699509 (E_RNA) where: Base-Base interactions energy: -414.046 where: short stacking energy: -152.201 Base-Backbone interact. energy: -3.528 local terms energy: -201.125593 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -39.310 flat angles P-C4'-P energy: -31.467 tors. eta vs tors. theta energy: -43.828 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: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -751.240778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.240778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.440778 (E_RNA) where: Base-Base interactions energy: -415.997 where: short stacking energy: -162.807 Base-Backbone interact. energy: -3.129 local terms energy: -204.315231 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -34.854 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -741.221445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.221445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.221445 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -163.873 Base-Backbone interact. energy: -3.029 local terms energy: -206.010006 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -42.223 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -731.476461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.476461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.476461 (E_RNA) where: Base-Base interactions energy: -397.470 where: short stacking energy: -158.461 Base-Backbone interact. energy: -3.201 local terms energy: -204.805619 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -776.297450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.297450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.497450 (E_RNA) where: Base-Base interactions energy: -428.718 where: short stacking energy: -168.660 Base-Backbone interact. energy: -2.668 local terms energy: -217.111291 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -34.778 tors. eta vs tors. theta energy: -47.352 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: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -768.621881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.621881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.821881 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -165.854 Base-Backbone interact. energy: -3.707 local terms energy: -212.601426 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -765.555601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.555601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.755601 (E_RNA) where: Base-Base interactions energy: -423.716 where: short stacking energy: -164.301 Base-Backbone interact. energy: -2.990 local terms energy: -211.049999 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: -127.800 (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: 74 Temperature: 1.050000 Total energy: -761.622294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.622294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822294 (E_RNA) where: Base-Base interactions energy: -420.956 where: short stacking energy: -167.898 Base-Backbone interact. energy: -2.553 local terms energy: -210.314049 where: bonds (distance) C4'-P energy: -43.109 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -42.794 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -48.220 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: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -757.819030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.819030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.819030 (E_RNA) where: Base-Base interactions energy: -424.988 where: short stacking energy: -167.598 Base-Backbone interact. energy: -2.956 local terms energy: -203.875078 where: bonds (distance) C4'-P energy: -45.065 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -43.627 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -754.261280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.261280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.461280 (E_RNA) where: Base-Base interactions energy: -416.953 where: short stacking energy: -163.648 Base-Backbone interact. energy: -3.169 local terms energy: -206.339000 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -40.916 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -44.015 Dist. restrs. and SS energy: -127.800 (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: 74 Temperature: 1.200000 Total energy: -758.330467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.330467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.530467 (E_RNA) where: Base-Base interactions energy: -420.226 where: short stacking energy: -160.132 Base-Backbone interact. energy: -2.918 local terms energy: -207.386257 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -748.367479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.367479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.567479 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -153.316 Base-Backbone interact. energy: -3.244 local terms energy: -208.728886 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: -127.800 (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: 74 Temperature: 1.300000 Total energy: -729.861525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.861525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.061525 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -139.625 Base-Backbone interact. energy: -2.041 local terms energy: -200.868403 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -39.465 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: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -752.934327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.934327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.534327 (E_RNA) where: Base-Base interactions energy: -413.754 where: short stacking energy: -158.969 Base-Backbone interact. energy: -2.966 local terms energy: -204.814194 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -43.008 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: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -774.621526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.621526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.021526 (E_RNA) where: Base-Base interactions energy: -425.285 where: short stacking energy: -169.457 Base-Backbone interact. energy: -2.941 local terms energy: -216.795470 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -47.010 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -762.360508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.360508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.560508 (E_RNA) where: Base-Base interactions energy: -419.562 where: short stacking energy: -168.855 Base-Backbone interact. energy: -2.959 local terms energy: -212.040197 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -41.394 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -768.445202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.445202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.645202 (E_RNA) where: Base-Base interactions energy: -421.649 where: short stacking energy: -165.443 Base-Backbone interact. energy: -3.353 local terms energy: -215.643115 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -760.355098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.355098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.555098 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -169.016 Base-Backbone interact. energy: -2.937 local terms energy: -213.571314 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -34.895 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -127.800 (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: 75 Temperature: 1.100000 Total energy: -761.094046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.094046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.294046 (E_RNA) where: Base-Base interactions energy: -422.091 where: short stacking energy: -169.452 Base-Backbone interact. energy: -2.582 local terms energy: -208.621229 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -757.098657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.098657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.298657 (E_RNA) where: Base-Base interactions energy: -418.029 where: short stacking energy: -168.253 Base-Backbone interact. energy: -2.878 local terms energy: -208.392016 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.175 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -743.225253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.225253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.625253 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -146.085 Base-Backbone interact. energy: -2.257 local terms energy: -201.101959 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -740.051468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.051468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651468 (E_RNA) where: Base-Base interactions energy: -405.482 where: short stacking energy: -156.212 Base-Backbone interact. energy: -3.091 local terms energy: -200.078539 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -30.820 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -757.782587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.782587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.982587 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -162.074 Base-Backbone interact. energy: -2.954 local terms energy: -209.069869 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -45.338 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -745.800550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.800550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.400550 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -155.462 Base-Backbone interact. energy: -3.038 local terms energy: -205.843807 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -43.121 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: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -767.669970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.669970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.869970 (E_RNA) where: Base-Base interactions energy: -428.542 where: short stacking energy: -168.551 Base-Backbone interact. energy: -3.070 local terms energy: -208.258026 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -40.828 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -774.481119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.481119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.681119 (E_RNA) where: Base-Base interactions energy: -426.521 where: short stacking energy: -171.129 Base-Backbone interact. energy: -3.182 local terms energy: -216.978067 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -32.980 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -751.006175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.006175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.406175 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -159.016 Base-Backbone interact. energy: -3.192 local terms energy: -201.962995 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -42.403 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -769.676594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.676594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.876594 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -168.079 Base-Backbone interact. energy: -3.409 local terms energy: -213.184354 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -42.033 flat angles C4'-P-C4' energy: -43.793 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -756.363333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.363333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.763333 (E_RNA) where: Base-Base interactions energy: -416.401 where: short stacking energy: -163.659 Base-Backbone interact. energy: -2.902 local terms energy: -207.459879 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -41.930 flat angles P-C4'-P energy: -30.272 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: -129.600 (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: 76 Temperature: 1.150000 Total energy: -767.100628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.100628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.300628 (E_RNA) where: Base-Base interactions energy: -424.254 where: short stacking energy: -167.707 Base-Backbone interact. energy: -3.016 local terms energy: -212.030661 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -750.664550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.664550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.064550 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -161.428 Base-Backbone interact. energy: -2.642 local terms energy: -208.808008 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: -129.600 (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: 76 Temperature: 1.250000 Total energy: -733.246598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.246598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.846598 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -145.995 Base-Backbone interact. energy: -3.206 local terms energy: -203.966482 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -30.477 tors. eta vs tors. theta energy: -43.836 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -755.022892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.022892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.222892 (E_RNA) where: Base-Base interactions energy: -418.137 where: short stacking energy: -163.736 Base-Backbone interact. energy: -2.969 local terms energy: -206.117172 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -47.244 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: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -743.191477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.191477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391477 (E_RNA) where: Base-Base interactions energy: -405.615 where: short stacking energy: -160.364 Base-Backbone interact. energy: -2.924 local terms energy: -206.852268 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -45.142 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -44.950 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: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -770.088794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.088794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.088794 (E_RNA) where: Base-Base interactions energy: -427.308 where: short stacking energy: -168.948 Base-Backbone interact. energy: -3.585 local terms energy: -213.195713 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -773.467918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.467918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.667918 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -170.321 Base-Backbone interact. energy: -2.973 local terms energy: -213.646556 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -753.052481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.052481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.252481 (E_RNA) where: Base-Base interactions energy: -415.818 where: short stacking energy: -166.227 Base-Backbone interact. energy: -3.000 local terms energy: -206.434281 where: bonds (distance) C4'-P energy: -46.929 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.081 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -45.190 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: 4, replica: 1 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -764.194550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.194550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.394550 (E_RNA) where: Base-Base interactions energy: -424.377 where: short stacking energy: -167.534 Base-Backbone interact. energy: -2.898 local terms energy: -209.119939 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -39.937 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -48.488 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: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -765.776144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.776144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.976144 (E_RNA) where: Base-Base interactions energy: -431.790 where: short stacking energy: -173.191 Base-Backbone interact. energy: -2.943 local terms energy: -203.242950 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -43.201 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -127.800 (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: 77 Temperature: 1.150000 Total energy: -764.766285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.966285 (E_RNA) where: Base-Base interactions energy: -425.411 where: short stacking energy: -168.031 Base-Backbone interact. energy: -1.502 local terms energy: -210.052951 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -39.845 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -739.975524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.975524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575524 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -153.910 Base-Backbone interact. energy: -3.922 local terms energy: -198.995043 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -42.553 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -745.310613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.310613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.310613 (E_RNA) where: Base-Base interactions energy: -412.303 where: short stacking energy: -164.690 Base-Backbone interact. energy: -2.903 local terms energy: -204.104720 where: bonds (distance) C4'-P energy: -43.990 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -41.492 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -743.823092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.823092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.423092 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -153.052 Base-Backbone interact. energy: -3.186 local terms energy: -205.608043 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -40.750 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -739.540106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.540106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.540106 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -157.768 Base-Backbone interact. energy: -2.343 local terms energy: -207.464904 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -33.688 tors. eta vs tors. theta energy: -43.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -768.474314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.474314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.674314 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -166.408 Base-Backbone interact. energy: -3.000 local terms energy: -210.881402 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -41.843 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -765.341285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.341285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.741285 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -158.907 Base-Backbone interact. energy: -2.936 local terms energy: -212.762716 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -129.600 (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: 78 Temperature: 1.000000 Total energy: -761.107936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.107936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.707936 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -164.568 Base-Backbone interact. energy: -3.580 local terms energy: -209.329133 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -42.553 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -760.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.018157 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -154.974 Base-Backbone interact. energy: -4.089 local terms energy: -209.091320 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -761.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.304653 (E_RNA) where: Base-Base interactions energy: -419.544 where: short stacking energy: -158.753 Base-Backbone interact. energy: -3.299 local terms energy: -210.461698 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: -127.800 (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: 78 Temperature: 1.150000 Total energy: -758.224462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.224462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.224462 (E_RNA) where: Base-Base interactions energy: -419.585 where: short stacking energy: -163.785 Base-Backbone interact. energy: -2.574 local terms energy: -210.064700 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -757.179968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.179968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.579968 (E_RNA) where: Base-Base interactions energy: -410.509 where: short stacking energy: -158.005 Base-Backbone interact. energy: -2.976 local terms energy: -214.095460 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -43.195 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: -129.600 (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: 78 Temperature: 1.250000 Total energy: -758.722651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.722651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.922651 (E_RNA) where: Base-Base interactions energy: -415.333 where: short stacking energy: -161.221 Base-Backbone interact. energy: -3.019 local terms energy: -212.570850 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -739.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.439608 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -156.004 Base-Backbone interact. energy: -2.974 local terms energy: -202.597866 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -745.942802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.942802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.142802 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -157.864 Base-Backbone interact. energy: -3.197 local terms energy: -205.980155 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -42.969 flat angles P-C4'-P energy: -31.398 tors. eta vs tors. theta energy: -46.677 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: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -775.128283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.128283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.328283 (E_RNA) where: Base-Base interactions energy: -429.144 where: short stacking energy: -168.482 Base-Backbone interact. energy: -3.691 local terms energy: -214.492981 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -770.906550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.906550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.906550 (E_RNA) where: Base-Base interactions energy: -430.714 where: short stacking energy: -163.914 Base-Backbone interact. energy: -3.543 local terms energy: -210.649578 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -44.925 flat angles C4'-P-C4' energy: -39.908 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -762.985659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.985659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.585659 (E_RNA) where: Base-Base interactions energy: -423.513 where: short stacking energy: -161.168 Base-Backbone interact. energy: -3.217 local terms energy: -204.855595 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -39.704 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -31.511 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -758.397721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.397721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.597721 (E_RNA) where: Base-Base interactions energy: -420.591 where: short stacking energy: -162.890 Base-Backbone interact. energy: -3.164 local terms energy: -206.842882 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -760.779468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.779468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.979468 (E_RNA) where: Base-Base interactions energy: -422.410 where: short stacking energy: -165.892 Base-Backbone interact. energy: -3.076 local terms energy: -207.493767 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -45.962 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: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -759.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.946029 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -167.853 Base-Backbone interact. energy: -3.168 local terms energy: -212.702830 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -34.712 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: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -750.536462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.536462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.736462 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -161.089 Base-Backbone interact. energy: -3.207 local terms energy: -211.242209 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -755.065663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.065663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.265663 (E_RNA) where: Base-Base interactions energy: -415.580 where: short stacking energy: -163.344 Base-Backbone interact. energy: -3.045 local terms energy: -208.641293 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.183 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -729.626997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.626997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.826997 (E_RNA) where: Base-Base interactions energy: -401.893 where: short stacking energy: -156.843 Base-Backbone interact. energy: -2.955 local terms energy: -196.978434 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -754.061289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.061289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.261289 (E_RNA) where: Base-Base interactions energy: -415.230 where: short stacking energy: -162.174 Base-Backbone interact. energy: -2.487 local terms energy: -208.544155 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -772.166268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.166268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.366268 (E_RNA) where: Base-Base interactions energy: -428.811 where: short stacking energy: -171.109 Base-Backbone interact. energy: -3.144 local terms energy: -212.411372 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -42.744 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -765.984875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.984875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.184875 (E_RNA) where: Base-Base interactions energy: -426.059 where: short stacking energy: -168.005 Base-Backbone interact. energy: -1.771 local terms energy: -210.355397 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -32.058 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: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -769.959414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.959414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.159414 (E_RNA) where: Base-Base interactions energy: -431.468 where: short stacking energy: -169.980 Base-Backbone interact. energy: -2.993 local terms energy: -207.698657 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -43.986 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: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -767.820477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.820477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.020477 (E_RNA) where: Base-Base interactions energy: -427.894 where: short stacking energy: -170.171 Base-Backbone interact. energy: -1.748 local terms energy: -210.378665 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -39.783 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -766.496794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.496794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.696794 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -164.503 Base-Backbone interact. energy: -3.732 local terms energy: -213.396522 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -35.522 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: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -754.121958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.121958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.321958 (E_RNA) where: Base-Base interactions energy: -418.743 where: short stacking energy: -165.088 Base-Backbone interact. energy: -3.795 local terms energy: -203.783951 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -39.509 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -761.602282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.602282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.802282 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -165.887 Base-Backbone interact. energy: -3.437 local terms energy: -209.775817 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -34.147 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -754.971789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.971789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.771789 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -166.742 Base-Backbone interact. energy: -3.079 local terms energy: -211.795114 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -732.361496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.361496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.561496 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -149.071 Base-Backbone interact. energy: -2.933 local terms energy: -201.463489 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -39.327 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -41.943 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -735.554763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.554763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.754763 (E_RNA) where: Base-Base interactions energy: -402.234 where: short stacking energy: -153.989 Base-Backbone interact. energy: -3.152 local terms energy: -202.368681 where: bonds (distance) C4'-P energy: -39.954 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -44.457 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -773.968313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.968313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.168313 (E_RNA) where: Base-Base interactions energy: -422.594 where: short stacking energy: -165.907 Base-Backbone interact. energy: -3.553 local terms energy: -220.020979 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -35.188 tors. eta vs tors. theta energy: -48.407 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -771.631696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.631696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.831696 (E_RNA) where: Base-Base interactions energy: -427.967 where: short stacking energy: -170.952 Base-Backbone interact. energy: -2.433 local terms energy: -213.431459 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -42.632 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -47.276 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: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -760.208269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.208269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.408269 (E_RNA) where: Base-Base interactions energy: -423.093 where: short stacking energy: -169.816 Base-Backbone interact. energy: -2.419 local terms energy: -206.896304 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -34.008 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -762.447068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.447068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.447068 (E_RNA) where: Base-Base interactions energy: -425.399 where: short stacking energy: -168.236 Base-Backbone interact. energy: -2.214 local terms energy: -208.834331 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.446 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -764.163065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.163065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.363065 (E_RNA) where: Base-Base interactions energy: -423.548 where: short stacking energy: -167.620 Base-Backbone interact. energy: -2.988 local terms energy: -209.827936 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -34.260 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: -127.800 (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: 81 Temperature: 1.150000 Total energy: -766.693545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.693545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.893545 (E_RNA) where: Base-Base interactions energy: -423.451 where: short stacking energy: -168.740 Base-Backbone interact. energy: -3.341 local terms energy: -212.101922 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -47.233 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: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -749.507570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.507570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.707570 (E_RNA) where: Base-Base interactions energy: -417.850 where: short stacking energy: -162.716 Base-Backbone interact. energy: -1.885 local terms energy: -201.973241 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -39.874 flat angles P-C4'-P energy: -30.435 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: -127.800 (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: 81 Temperature: 1.250000 Total energy: -751.090948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.090948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.290948 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -154.767 Base-Backbone interact. energy: -2.875 local terms energy: -208.694410 where: bonds (distance) C4'-P energy: -44.088 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -31.546 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: 81 Temperature: 1.300000 Total energy: -750.324974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.324974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.524974 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -148.758 Base-Backbone interact. energy: -3.220 local terms energy: -213.589031 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -743.026417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.026417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.426417 (E_RNA) where: Base-Base interactions energy: -411.370 where: short stacking energy: -163.708 Base-Backbone interact. energy: -2.979 local terms energy: -199.077799 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -31.512 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: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -773.480305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.480305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.680305 (E_RNA) where: Base-Base interactions energy: -422.934 where: short stacking energy: -166.919 Base-Backbone interact. energy: -2.968 local terms energy: -219.778413 where: bonds (distance) C4'-P energy: -47.665 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -127.800 (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: 82 Temperature: 0.950000 Total energy: -768.915934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.915934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.115934 (E_RNA) where: Base-Base interactions energy: -426.111 where: short stacking energy: -168.883 Base-Backbone interact. energy: -2.995 local terms energy: -212.009881 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: -127.800 (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: 82 Temperature: 1.000000 Total energy: -768.039062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.039062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.639062 (E_RNA) where: Base-Base interactions energy: -418.695 where: short stacking energy: -165.305 Base-Backbone interact. energy: -2.961 local terms energy: -214.983167 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -761.408192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.408192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.608192 (E_RNA) where: Base-Base interactions energy: -424.174 where: short stacking energy: -167.921 Base-Backbone interact. energy: -3.501 local terms energy: -205.933535 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -39.870 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -46.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -759.458900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.458900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.658900 (E_RNA) where: Base-Base interactions energy: -423.722 where: short stacking energy: -168.584 Base-Backbone interact. energy: -2.931 local terms energy: -205.006094 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -45.907 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -752.322257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.322257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.922257 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -154.212 Base-Backbone interact. energy: -2.968 local terms energy: -211.454101 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -47.272 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -758.170854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.170854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.370854 (E_RNA) where: Base-Base interactions energy: -417.354 where: short stacking energy: -166.466 Base-Backbone interact. energy: -3.098 local terms energy: -209.919040 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -746.923101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.923101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.123101 (E_RNA) where: Base-Base interactions energy: -409.607 where: short stacking energy: -162.874 Base-Backbone interact. energy: -2.932 local terms energy: -206.583951 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -40.499 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -744.698599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.698599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.698599 (E_RNA) where: Base-Base interactions energy: -410.870 where: short stacking energy: -163.487 Base-Backbone interact. energy: -3.104 local terms energy: -204.724550 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -739.566206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.566206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.166206 (E_RNA) where: Base-Base interactions energy: -401.508 where: short stacking energy: -155.421 Base-Backbone interact. energy: -2.905 local terms energy: -203.752594 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -42.956 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: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -776.087687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.087687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.287687 (E_RNA) where: Base-Base interactions energy: -428.447 where: short stacking energy: -170.133 Base-Backbone interact. energy: -3.301 local terms energy: -216.539219 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: -127.800 (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: 83 Temperature: 0.950000 Total energy: -771.344263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.344263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.544263 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -170.057 Base-Backbone interact. energy: -2.920 local terms energy: -213.152966 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -43.622 flat angles P-C4'-P energy: -33.883 tors. eta vs tors. theta energy: -46.173 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -769.357643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.357643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.957643 (E_RNA) where: Base-Base interactions energy: -419.903 where: short stacking energy: -169.894 Base-Backbone interact. energy: -3.804 local terms energy: -214.251123 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -34.245 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: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -762.104146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.104146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.304146 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -169.597 Base-Backbone interact. energy: -2.560 local terms energy: -210.473995 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -32.833 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: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -763.736295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.736295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.936295 (E_RNA) where: Base-Base interactions energy: -424.004 where: short stacking energy: -166.996 Base-Backbone interact. energy: -3.330 local terms energy: -208.602164 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -48.347 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -756.389585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.389585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.789585 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -157.887 Base-Backbone interact. energy: -1.871 local terms energy: -206.783165 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.056 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -44.189 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -747.848789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.848789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.048789 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -161.947 Base-Backbone interact. energy: -2.916 local terms energy: -206.212445 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -47.990 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: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -750.128755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.128755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.528755 (E_RNA) where: Base-Base interactions energy: -410.458 where: short stacking energy: -162.896 Base-Backbone interact. energy: -3.058 local terms energy: -207.013010 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -38.367 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -31.896 tors. eta vs tors. theta energy: -46.280 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: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -753.400115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.400115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.600115 (E_RNA) where: Base-Base interactions energy: -414.569 where: short stacking energy: -163.325 Base-Backbone interact. energy: -2.882 local terms energy: -208.149307 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -44.447 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: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -738.452601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.452601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.052601 (E_RNA) where: Base-Base interactions energy: -403.787 where: short stacking energy: -153.911 Base-Backbone interact. energy: -2.933 local terms energy: -200.332584 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: -131.400 (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: 84 Temperature: 0.900000 Total energy: -772.554589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.554589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.754589 (E_RNA) where: Base-Base interactions energy: -424.098 where: short stacking energy: -166.713 Base-Backbone interact. energy: -3.123 local terms energy: -217.533821 where: bonds (distance) C4'-P energy: -45.998 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -48.534 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: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -774.536236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.536236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.736236 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -167.748 Base-Backbone interact. energy: -2.935 local terms energy: -216.451581 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -765.817259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.817259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.017259 (E_RNA) where: Base-Base interactions energy: -417.281 where: short stacking energy: -166.410 Base-Backbone interact. energy: -3.581 local terms energy: -217.155185 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -45.604 flat angles P-C4'-P energy: -34.616 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -756.562423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.562423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.762423 (E_RNA) where: Base-Base interactions energy: -416.431 where: short stacking energy: -169.699 Base-Backbone interact. energy: -2.974 local terms energy: -209.357390 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -41.669 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -45.857 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: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -761.615279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.615279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.215279 (E_RNA) where: Base-Base interactions energy: -412.231 where: short stacking energy: -162.861 Base-Backbone interact. energy: -2.923 local terms energy: -215.061151 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -42.007 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -48.763 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -761.306630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.306630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.506630 (E_RNA) where: Base-Base interactions energy: -418.353 where: short stacking energy: -159.539 Base-Backbone interact. energy: -2.988 local terms energy: -212.165371 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -45.720 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: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -747.836876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.836876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.436876 (E_RNA) where: Base-Base interactions energy: -402.334 where: short stacking energy: -153.958 Base-Backbone interact. energy: -3.071 local terms energy: -211.031658 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.626 flat angles P-C4'-P energy: -30.205 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -747.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.203145 (E_RNA) where: Base-Base interactions energy: -410.355 where: short stacking energy: -151.617 Base-Backbone interact. energy: -3.051 local terms energy: -202.797658 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -41.355 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -42.816 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: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -750.483624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.483624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.683624 (E_RNA) where: Base-Base interactions energy: -414.445 where: short stacking energy: -159.258 Base-Backbone interact. energy: -3.323 local terms energy: -204.915711 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -33.457 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: -127.800 (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: 84 Temperature: 1.350000 Total energy: -747.691070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.691070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.891070 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -153.934 Base-Backbone interact. energy: -3.322 local terms energy: -209.023642 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -41.705 flat angles P-C4'-P energy: -32.233 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -775.032335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.032335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.232335 (E_RNA) where: Base-Base interactions energy: -428.415 where: short stacking energy: -168.846 Base-Backbone interact. energy: -3.105 local terms energy: -215.712336 where: bonds (distance) C4'-P energy: -45.189 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -766.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.505114 (E_RNA) where: Base-Base interactions energy: -427.432 where: short stacking energy: -164.380 Base-Backbone interact. energy: -3.176 local terms energy: -207.896809 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -39.682 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -771.132948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.132948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.332948 (E_RNA) where: Base-Base interactions energy: -424.555 where: short stacking energy: -168.095 Base-Backbone interact. energy: -2.974 local terms energy: -215.803439 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -47.508 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -757.445724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.445724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.045724 (E_RNA) where: Base-Base interactions energy: -414.817 where: short stacking energy: -158.791 Base-Backbone interact. energy: -2.963 local terms energy: -208.265139 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -32.733 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -749.891174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.891174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.891174 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -167.098 Base-Backbone interact. energy: -3.239 local terms energy: -207.615394 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -44.313 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -763.061149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.061149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.261149 (E_RNA) where: Base-Base interactions energy: -422.850 where: short stacking energy: -165.855 Base-Backbone interact. energy: -2.958 local terms energy: -209.453374 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -739.212833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.212833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.812833 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -160.280 Base-Backbone interact. energy: -3.009 local terms energy: -200.541636 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -47.598 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: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -753.022766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.022766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.622766 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -162.313 Base-Backbone interact. energy: -3.121 local terms energy: -208.124528 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -32.488 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: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -730.860026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.860026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.460026 (E_RNA) where: Base-Base interactions energy: -394.077 where: short stacking energy: -151.467 Base-Backbone interact. energy: -3.160 local terms energy: -202.223650 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -39.780 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -740.952397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.952397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.952397 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -152.212 Base-Backbone interact. energy: -4.471 local terms energy: -207.715775 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -29.918 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: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -776.899311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.899311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.099311 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -170.489 Base-Backbone interact. energy: -2.980 local terms energy: -219.172391 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -35.731 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: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -771.923460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.923460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.123460 (E_RNA) where: Base-Base interactions energy: -426.926 where: short stacking energy: -169.657 Base-Backbone interact. energy: -3.354 local terms energy: -213.843472 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -765.026904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.026904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.426904 (E_RNA) where: Base-Base interactions energy: -427.274 where: short stacking energy: -153.239 Base-Backbone interact. energy: -2.948 local terms energy: -205.205127 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: -129.600 (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: 86 Temperature: 1.050000 Total energy: -759.487353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.487353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.287353 (E_RNA) where: Base-Base interactions energy: -412.113 where: short stacking energy: -162.928 Base-Backbone interact. energy: -3.713 local terms energy: -210.460906 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: -133.200 (S_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: 86 Temperature: 1.100000 Total energy: -748.500899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.500899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.100899 (E_RNA) where: Base-Base interactions energy: -411.584 where: short stacking energy: -158.946 Base-Backbone interact. energy: -3.781 local terms energy: -201.736116 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -43.126 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -747.381689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.381689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581689 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -160.357 Base-Backbone interact. energy: -2.880 local terms energy: -213.043943 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -31.222 tors. eta vs tors. theta energy: -47.970 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: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -754.936376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.936376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.136376 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -165.140 Base-Backbone interact. energy: -3.539 local terms energy: -210.693834 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -42.129 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -48.509 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -743.666814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.666814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.466814 (E_RNA) where: Base-Base interactions energy: -403.908 where: short stacking energy: -152.343 Base-Backbone interact. energy: -3.609 local terms energy: -202.949725 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -33.057 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -748.835420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.835420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.435420 (E_RNA) where: Base-Base interactions energy: -411.119 where: short stacking energy: -165.698 Base-Backbone interact. energy: -3.756 local terms energy: -202.560431 where: bonds (distance) C4'-P energy: -41.381 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -38.554 flat angles P-C4'-P energy: -33.342 tors. eta vs tors. theta energy: -45.927 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: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -740.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.734270 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -156.051 Base-Backbone interact. energy: -2.050 local terms energy: -206.606584 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -38.215 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -769.211304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.211304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.411304 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -167.019 Base-Backbone interact. energy: -3.106 local terms energy: -212.789424 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -768.478724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.478724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.678724 (E_RNA) where: Base-Base interactions energy: -431.893 where: short stacking energy: -153.941 Base-Backbone interact. energy: -3.061 local terms energy: -205.723840 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -42.449 Dist. restrs. and SS energy: -127.800 (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: 87 Temperature: 1.000000 Total energy: -770.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.612987 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -170.063 Base-Backbone interact. energy: -3.027 local terms energy: -211.103793 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -44.252 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -46.634 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -753.492835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.492835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.892835 (E_RNA) where: Base-Base interactions energy: -411.309 where: short stacking energy: -159.781 Base-Backbone interact. energy: -2.938 local terms energy: -209.645475 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -47.188 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -761.587507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.587507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.787507 (E_RNA) where: Base-Base interactions energy: -417.530 where: short stacking energy: -167.072 Base-Backbone interact. energy: -2.992 local terms energy: -213.265538 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -760.360424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.560424 (E_RNA) where: Base-Base interactions energy: -418.792 where: short stacking energy: -164.616 Base-Backbone interact. energy: -2.926 local terms energy: -210.842286 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -45.018 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -45.129 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -749.363144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.363144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.563144 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -167.530 Base-Backbone interact. energy: -3.586 local terms energy: -203.230968 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -38.486 flat angles P-C4'-P energy: -31.451 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: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -747.358013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.358013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.558013 (E_RNA) where: Base-Base interactions energy: -415.322 where: short stacking energy: -161.809 Base-Backbone interact. energy: -2.908 local terms energy: -201.327296 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -37.861 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -44.157 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: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -746.150870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.150870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.350870 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -159.611 Base-Backbone interact. energy: -2.908 local terms energy: -203.817148 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -39.931 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -746.732620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.732620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.932620 (E_RNA) where: Base-Base interactions energy: -410.629 where: short stacking energy: -154.230 Base-Backbone interact. energy: -3.104 local terms energy: -205.199549 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -39.754 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -770.713238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.713238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.313238 (E_RNA) where: Base-Base interactions energy: -426.302 where: short stacking energy: -164.589 Base-Backbone interact. energy: -2.923 local terms energy: -210.088175 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -47.193 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: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -764.759711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.759711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.959711 (E_RNA) where: Base-Base interactions energy: -422.914 where: short stacking energy: -160.740 Base-Backbone interact. energy: -3.049 local terms energy: -210.996209 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -45.935 Dist. restrs. and SS energy: -127.800 (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: 88 Temperature: 1.000000 Total energy: -767.307141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.307141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.507141 (E_RNA) where: Base-Base interactions energy: -424.666 where: short stacking energy: -170.885 Base-Backbone interact. energy: -1.981 local terms energy: -212.859392 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -44.820 Dist. restrs. and SS energy: -127.800 (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: 88 Temperature: 1.050000 Total energy: -763.195474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.195474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.595474 (E_RNA) where: Base-Base interactions energy: -419.879 where: short stacking energy: -165.268 Base-Backbone interact. energy: -3.475 local terms energy: -210.241573 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -30.534 tors. eta vs tors. theta energy: -46.501 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: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -762.571539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.571539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.771539 (E_RNA) where: Base-Base interactions energy: -420.101 where: short stacking energy: -167.390 Base-Backbone interact. energy: -0.778 local terms energy: -213.892263 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -34.340 tors. eta vs tors. theta energy: -47.010 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -751.263793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.263793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.463793 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -155.053 Base-Backbone interact. energy: -2.937 local terms energy: -207.385749 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -43.327 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -30.439 tors. eta vs tors. theta energy: -43.694 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: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -750.108592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.108592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.908592 (E_RNA) where: Base-Base interactions energy: -406.005 where: short stacking energy: -158.929 Base-Backbone interact. energy: -4.362 local terms energy: -206.541472 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -44.197 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -744.436280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.436280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.236280 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -157.724 Base-Backbone interact. energy: -3.098 local terms energy: -207.923430 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -752.494792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.494792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.694792 (E_RNA) where: Base-Base interactions energy: -415.970 where: short stacking energy: -163.311 Base-Backbone interact. energy: -2.337 local terms energy: -206.387972 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -40.242 flat angles P-C4'-P energy: -35.315 tors. eta vs tors. theta energy: -45.294 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: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -735.852791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.852791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.052791 (E_RNA) where: Base-Base interactions energy: -406.617 where: short stacking energy: -156.677 Base-Backbone interact. energy: -2.448 local terms energy: -198.988069 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -41.748 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -774.359756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.359756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.759756 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -165.637 Base-Backbone interact. energy: -3.356 local terms energy: -215.808708 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -45.571 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -46.810 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -769.607287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.607287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.807287 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -167.872 Base-Backbone interact. energy: -3.071 local terms energy: -214.341061 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: -127.800 (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: 89 Temperature: 1.000000 Total energy: -765.660066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.660066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.860066 (E_RNA) where: Base-Base interactions energy: -419.828 where: short stacking energy: -162.342 Base-Backbone interact. energy: -2.959 local terms energy: -215.073329 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -46.128 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -754.601083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.601083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.601083 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -158.853 Base-Backbone interact. energy: -3.027 local terms energy: -210.531175 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -750.677880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.677880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.877880 (E_RNA) where: Base-Base interactions energy: -413.090 where: short stacking energy: -162.786 Base-Backbone interact. energy: -5.116 local terms energy: -204.672569 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -46.641 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: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -745.088827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.088827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.488827 (E_RNA) where: Base-Base interactions energy: -405.216 where: short stacking energy: -161.997 Base-Backbone interact. energy: -4.421 local terms energy: -205.851984 where: bonds (distance) C4'-P energy: -44.233 bonds (distance) P-C4' energy: -36.961 flat angles C4'-P-C4' energy: -45.320 flat angles P-C4'-P energy: -32.321 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -747.857392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.857392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.457392 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -159.839 Base-Backbone interact. energy: -4.444 local terms energy: -205.610328 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -38.354 flat angles C4'-P-C4' energy: -42.997 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -743.946322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.946322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.146322 (E_RNA) where: Base-Base interactions energy: -406.647 where: short stacking energy: -156.463 Base-Backbone interact. energy: -2.554 local terms energy: -206.945094 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -42.394 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -45.070 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -745.192772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.192772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.392772 (E_RNA) where: Base-Base interactions energy: -409.149 where: short stacking energy: -153.158 Base-Backbone interact. energy: -1.757 local terms energy: -206.486830 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.514 flat angles P-C4'-P energy: -34.074 tors. eta vs tors. theta energy: -43.040 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: 10, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -728.946398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.946398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.946398 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -153.674 Base-Backbone interact. energy: -3.163 local terms energy: -205.114437 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -772.478132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.478132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.678132 (E_RNA) where: Base-Base interactions energy: -423.118 where: short stacking energy: -168.518 Base-Backbone interact. energy: -3.172 local terms energy: -218.387899 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -764.567748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.567748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.567748 (E_RNA) where: Base-Base interactions energy: -426.587 where: short stacking energy: -157.114 Base-Backbone interact. energy: -3.424 local terms energy: -208.557351 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -41.450 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -769.064372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.064372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.264372 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -166.734 Base-Backbone interact. energy: -2.705 local terms energy: -211.748768 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -761.440105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.440105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.240105 (E_RNA) where: Base-Base interactions energy: -422.239 where: short stacking energy: -166.827 Base-Backbone interact. energy: -2.922 local terms energy: -203.079136 where: bonds (distance) C4'-P energy: -42.697 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -28.074 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -762.770941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.770941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.970941 (E_RNA) where: Base-Base interactions energy: -421.771 where: short stacking energy: -164.488 Base-Backbone interact. energy: -2.976 local terms energy: -210.223929 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -745.737009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.737009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.337009 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -155.455 Base-Backbone interact. energy: -3.055 local terms energy: -210.526743 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -45.582 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: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -742.915742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.915742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.915742 (E_RNA) where: Base-Base interactions energy: -401.672 where: short stacking energy: -160.618 Base-Backbone interact. energy: -2.916 local terms energy: -212.328510 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -749.623742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.623742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.823742 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -158.404 Base-Backbone interact. energy: -3.492 local terms energy: -202.728235 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -40.610 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: -127.800 (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: 90 Temperature: 1.300000 Total energy: -743.264906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.264906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.264906 (E_RNA) where: Base-Base interactions energy: -407.093 where: short stacking energy: -161.121 Base-Backbone interact. energy: -3.014 local terms energy: -207.158130 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -41.605 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -42.856 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -731.144342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.144342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.144342 (E_RNA) where: Base-Base interactions energy: -398.202 where: short stacking energy: -156.535 Base-Backbone interact. energy: -2.694 local terms energy: -204.247792 where: bonds (distance) C4'-P energy: -44.106 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -771.196264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.196264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.396264 (E_RNA) where: Base-Base interactions energy: -427.314 where: short stacking energy: -169.684 Base-Backbone interact. energy: -2.956 local terms energy: -213.125936 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -42.906 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -127.800 (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: 91 Temperature: 0.950000 Total energy: -766.735412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.735412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.135412 (E_RNA) where: Base-Base interactions energy: -422.853 where: short stacking energy: -164.619 Base-Backbone interact. energy: -2.942 local terms energy: -211.340624 where: bonds (distance) C4'-P energy: -42.999 bonds (distance) P-C4' energy: -42.771 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -47.798 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -768.543982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.543982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.743982 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -165.303 Base-Backbone interact. energy: -3.848 local terms energy: -216.573250 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -47.809 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: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -772.907079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.907079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.107079 (E_RNA) where: Base-Base interactions energy: -427.045 where: short stacking energy: -168.812 Base-Backbone interact. energy: -3.192 local terms energy: -214.870115 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -47.420 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: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -754.987033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.987033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.187033 (E_RNA) where: Base-Base interactions energy: -415.947 where: short stacking energy: -158.873 Base-Backbone interact. energy: -3.179 local terms energy: -208.060224 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: -127.800 (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: 91 Temperature: 1.150000 Total energy: -750.374155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.374155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.374155 (E_RNA) where: Base-Base interactions energy: -417.798 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.414 local terms energy: -206.162402 where: bonds (distance) C4'-P energy: -44.428 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -31.789 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -738.050750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.050750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.450750 (E_RNA) where: Base-Base interactions energy: -391.806 where: short stacking energy: -150.722 Base-Backbone interact. energy: -2.984 local terms energy: -213.661119 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -44.687 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: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -748.271299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.271299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.271299 (E_RNA) where: Base-Base interactions energy: -412.972 where: short stacking energy: -165.871 Base-Backbone interact. energy: -3.149 local terms energy: -206.150341 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -40.996 flat angles C4'-P-C4' energy: -39.539 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -739.941594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.941594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.141594 (E_RNA) where: Base-Base interactions energy: -404.304 where: short stacking energy: -164.447 Base-Backbone interact. energy: -3.006 local terms energy: -204.831784 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -42.315 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: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -728.882959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.882959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.082959 (E_RNA) where: Base-Base interactions energy: -398.767 where: short stacking energy: -159.084 Base-Backbone interact. energy: -1.623 local terms energy: -200.693144 where: bonds (distance) C4'-P energy: -40.519 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -771.542252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.542252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.542252 (E_RNA) where: Base-Base interactions energy: -425.094 where: short stacking energy: -169.235 Base-Backbone interact. energy: -2.994 local terms energy: -217.454036 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -766.345293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.345293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.545293 (E_RNA) where: Base-Base interactions energy: -423.230 where: short stacking energy: -169.839 Base-Backbone interact. energy: -2.957 local terms energy: -212.357655 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -44.967 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -48.474 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -769.253939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.253939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.653939 (E_RNA) where: Base-Base interactions energy: -419.338 where: short stacking energy: -166.270 Base-Backbone interact. energy: -2.864 local terms energy: -217.451962 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.688 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: -129.600 (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: 92 Temperature: 1.050000 Total energy: -763.107103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.107103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.307103 (E_RNA) where: Base-Base interactions energy: -417.781 where: short stacking energy: -165.616 Base-Backbone interact. energy: -3.041 local terms energy: -214.485353 where: bonds (distance) C4'-P energy: -42.722 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: -127.800 (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: 92 Temperature: 1.100000 Total energy: -757.842049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.842049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.042049 (E_RNA) where: Base-Base interactions energy: -420.950 where: short stacking energy: -163.078 Base-Backbone interact. energy: -3.011 local terms energy: -206.080329 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -758.456499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.456499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.056499 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -162.674 Base-Backbone interact. energy: -3.806 local terms energy: -213.562173 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -34.183 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: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -751.838136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.838136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.038136 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -164.487 Base-Backbone interact. energy: -3.307 local terms energy: -205.522797 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -46.246 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: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -747.680793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.680793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.880793 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -159.492 Base-Backbone interact. energy: -3.122 local terms energy: -203.433423 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -39.777 flat angles P-C4'-P energy: -29.577 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: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -747.597573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.597573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.597573 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -166.352 Base-Backbone interact. energy: -3.247 local terms energy: -208.848932 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -43.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -742.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.501139 (E_RNA) where: Base-Base interactions energy: -404.773 where: short stacking energy: -159.069 Base-Backbone interact. energy: -2.957 local terms energy: -206.771466 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -43.916 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -778.813004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.813004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.813004 (E_RNA) where: Base-Base interactions energy: -430.114 where: short stacking energy: -171.674 Base-Backbone interact. energy: -3.012 local terms energy: -219.686599 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -35.798 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -767.360113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.360113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.560113 (E_RNA) where: Base-Base interactions energy: -420.388 where: short stacking energy: -164.707 Base-Backbone interact. energy: -3.101 local terms energy: -216.071213 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -764.902056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.902056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.102056 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -163.435 Base-Backbone interact. energy: -2.249 local terms energy: -211.505988 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -47.050 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -759.274470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.274470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.674470 (E_RNA) where: Base-Base interactions energy: -416.529 where: short stacking energy: -159.894 Base-Backbone interact. energy: -3.138 local terms energy: -210.008169 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: -129.600 (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: 93 Temperature: 1.100000 Total energy: -762.643727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.643727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.643727 (E_RNA) where: Base-Base interactions energy: -422.186 where: short stacking energy: -169.264 Base-Backbone interact. energy: -2.735 local terms energy: -211.722701 where: bonds (distance) C4'-P energy: -44.702 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -35.305 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -750.277743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.277743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.477743 (E_RNA) where: Base-Base interactions energy: -418.824 where: short stacking energy: -168.074 Base-Backbone interact. energy: -2.019 local terms energy: -201.634515 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -736.360482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.360482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.560482 (E_RNA) where: Base-Base interactions energy: -403.597 where: short stacking energy: -154.893 Base-Backbone interact. energy: -3.144 local terms energy: -201.819332 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -41.339 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -749.557293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.557293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.557293 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -153.698 Base-Backbone interact. energy: -2.891 local terms energy: -205.038532 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -737.902737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.902737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.102737 (E_RNA) where: Base-Base interactions energy: -407.154 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.645 local terms energy: -202.303611 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.105 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: -127.800 (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: 93 Temperature: 1.350000 Total energy: -732.647514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.647514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.247514 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -148.134 Base-Backbone interact. energy: -3.170 local terms energy: -199.051102 where: bonds (distance) C4'-P energy: -43.621 bonds (distance) P-C4' energy: -39.799 flat angles C4'-P-C4' energy: -38.980 flat angles P-C4'-P energy: -31.716 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -771.300142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.300142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.500142 (E_RNA) where: Base-Base interactions energy: -429.082 where: short stacking energy: -168.413 Base-Backbone interact. energy: -2.944 local terms energy: -211.474444 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -48.292 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -770.234042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.234042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.434042 (E_RNA) where: Base-Base interactions energy: -429.304 where: short stacking energy: -170.127 Base-Backbone interact. energy: -3.022 local terms energy: -210.107700 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -39.452 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: -127.800 (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: 94 Temperature: 1.000000 Total energy: -761.483580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.483580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.083580 (E_RNA) where: Base-Base interactions energy: -415.498 where: short stacking energy: -164.562 Base-Backbone interact. energy: -3.935 local terms energy: -210.650149 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -47.108 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: 4, replica: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -765.737228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.737228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.937228 (E_RNA) where: Base-Base interactions energy: -421.487 where: short stacking energy: -165.766 Base-Backbone interact. energy: -3.248 local terms energy: -213.201609 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -750.974708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.974708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.974708 (E_RNA) where: Base-Base interactions energy: -412.533 where: short stacking energy: -164.409 Base-Backbone interact. energy: -2.493 local terms energy: -209.949335 where: bonds (distance) C4'-P energy: -44.478 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -43.786 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -761.070279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.070279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.270279 (E_RNA) where: Base-Base interactions energy: -420.146 where: short stacking energy: -160.446 Base-Backbone interact. energy: -2.974 local terms energy: -210.149877 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -31.183 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -736.316069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.316069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.516069 (E_RNA) where: Base-Base interactions energy: -399.956 where: short stacking energy: -157.106 Base-Backbone interact. energy: -3.324 local terms energy: -205.236093 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -40.841 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -42.316 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: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -749.716513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.716513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.916513 (E_RNA) where: Base-Base interactions energy: -414.669 where: short stacking energy: -160.712 Base-Backbone interact. energy: -2.957 local terms energy: -204.290794 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -31.487 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: -127.800 (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: 94 Temperature: 1.300000 Total energy: -727.639947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.639947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.639947 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -154.935 Base-Backbone interact. energy: -3.101 local terms energy: -207.872035 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -751.549752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.549752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.949752 (E_RNA) where: Base-Base interactions energy: -410.802 where: short stacking energy: -154.464 Base-Backbone interact. energy: -3.018 local terms energy: -208.129778 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -44.122 flat angles P-C4'-P energy: -33.765 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: -129.600 (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: 95 Temperature: 0.900000 Total energy: -769.446845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.446845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.046845 (E_RNA) where: Base-Base interactions energy: -415.659 where: short stacking energy: -160.447 Base-Backbone interact. energy: -3.068 local terms energy: -219.320020 where: bonds (distance) C4'-P energy: -47.177 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -45.256 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -48.881 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -769.053734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.053734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.853734 (E_RNA) where: Base-Base interactions energy: -423.221 where: short stacking energy: -167.132 Base-Backbone interact. energy: -2.984 local terms energy: -209.648555 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -42.849 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -46.171 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -762.006431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.006431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.206431 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -163.216 Base-Backbone interact. energy: -2.930 local terms energy: -209.573168 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -763.767068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.767068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.967068 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -170.345 Base-Backbone interact. energy: -0.399 local terms energy: -210.827029 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -45.486 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: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -749.079046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.079046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.079046 (E_RNA) where: Base-Base interactions energy: -410.526 where: short stacking energy: -165.708 Base-Backbone interact. energy: -3.011 local terms energy: -209.542633 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -733.563556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.563556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.763556 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -155.923 Base-Backbone interact. energy: -4.078 local terms energy: -206.722649 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: -127.800 (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: 95 Temperature: 1.200000 Total energy: -753.669162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.669162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.869162 (E_RNA) where: Base-Base interactions energy: -417.447 where: short stacking energy: -163.596 Base-Backbone interact. energy: -4.253 local terms energy: -204.169686 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -41.615 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -29.283 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -749.630513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.630513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.830513 (E_RNA) where: Base-Base interactions energy: -417.210 where: short stacking energy: -160.766 Base-Backbone interact. energy: -3.056 local terms energy: -201.564236 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -38.746 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -750.864837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.864837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.064837 (E_RNA) where: Base-Base interactions energy: -412.347 where: short stacking energy: -160.460 Base-Backbone interact. energy: -2.739 local terms energy: -207.979019 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -43.235 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -750.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.021987 (E_RNA) where: Base-Base interactions energy: -420.777 where: short stacking energy: -167.316 Base-Backbone interact. energy: -3.347 local terms energy: -198.897151 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -40.910 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -46.229 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: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -769.546232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.546232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.946232 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -166.225 Base-Backbone interact. energy: -3.046 local terms energy: -212.065398 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -48.300 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -767.294328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.294328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.094328 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -162.493 Base-Backbone interact. energy: -3.604 local terms energy: -216.403551 where: bonds (distance) C4'-P energy: -43.948 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -41.911 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -766.050860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.050860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.250860 (E_RNA) where: Base-Base interactions energy: -423.721 where: short stacking energy: -171.806 Base-Backbone interact. energy: -1.522 local terms energy: -213.007284 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -41.243 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -47.393 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: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -769.209745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.209745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.609745 (E_RNA) where: Base-Base interactions energy: -422.841 where: short stacking energy: -160.842 Base-Backbone interact. energy: -2.943 local terms energy: -213.826262 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -48.542 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -739.760665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.760665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.960665 (E_RNA) where: Base-Base interactions energy: -398.588 where: short stacking energy: -158.256 Base-Backbone interact. energy: -2.941 local terms energy: -210.431439 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.639 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -750.933078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.933078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.933078 (E_RNA) where: Base-Base interactions energy: -408.781 where: short stacking energy: -157.519 Base-Backbone interact. energy: -3.734 local terms energy: -212.418836 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -759.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.908700 (E_RNA) where: Base-Base interactions energy: -418.643 where: short stacking energy: -165.999 Base-Backbone interact. energy: -3.412 local terms energy: -209.854284 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -34.469 tors. eta vs tors. theta energy: -47.318 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: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -754.890140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.890140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.290140 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -163.632 Base-Backbone interact. energy: -3.302 local terms energy: -209.138070 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -46.266 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: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -736.245375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.245375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.045375 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -151.235 Base-Backbone interact. energy: -2.972 local terms energy: -201.736690 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -42.924 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -763.888400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.888400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.088400 (E_RNA) where: Base-Base interactions energy: -428.609 where: short stacking energy: -172.394 Base-Backbone interact. energy: -2.662 local terms energy: -204.817183 where: bonds (distance) C4'-P energy: -41.398 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -43.646 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -45.316 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -774.471304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.471304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.671304 (E_RNA) where: Base-Base interactions energy: -427.082 where: short stacking energy: -166.829 Base-Backbone interact. energy: -2.953 local terms energy: -216.636386 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -769.922674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.922674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.122674 (E_RNA) where: Base-Base interactions energy: -423.383 where: short stacking energy: -166.951 Base-Backbone interact. energy: -2.985 local terms energy: -215.754622 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -43.837 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -48.128 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: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -768.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.475183 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -170.284 Base-Backbone interact. energy: -3.010 local terms energy: -210.725124 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -762.816111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.816111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.216111 (E_RNA) where: Base-Base interactions energy: -421.597 where: short stacking energy: -159.412 Base-Backbone interact. energy: -2.947 local terms energy: -208.671773 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -745.705503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.705503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.905503 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -162.570 Base-Backbone interact. energy: -2.256 local terms energy: -207.686556 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -45.573 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -755.597844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.597844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.797844 (E_RNA) where: Base-Base interactions energy: -416.877 where: short stacking energy: -162.803 Base-Backbone interact. energy: -3.312 local terms energy: -207.608752 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -31.796 tors. eta vs tors. theta energy: -46.049 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: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -755.482720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.482720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.682720 (E_RNA) where: Base-Base interactions energy: -413.799 where: short stacking energy: -163.496 Base-Backbone interact. energy: -3.092 local terms energy: -210.792350 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -752.654425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.654425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.654425 (E_RNA) where: Base-Base interactions energy: -419.241 where: short stacking energy: -164.365 Base-Backbone interact. energy: -1.284 local terms energy: -206.129270 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -39.950 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -751.356835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.356835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.356835 (E_RNA) where: Base-Base interactions energy: -417.879 where: short stacking energy: -166.825 Base-Backbone interact. energy: -3.030 local terms energy: -204.448256 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -28.164 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: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -749.791512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.791512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.391512 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -163.073 Base-Backbone interact. energy: -3.030 local terms energy: -201.024304 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -48.419 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -770.037072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.037072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.237072 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -172.302 Base-Backbone interact. energy: -2.368 local terms energy: -211.968383 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -769.078950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.078950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.078950 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -168.078 Base-Backbone interact. energy: -3.260 local terms energy: -212.304137 where: bonds (distance) C4'-P energy: -44.501 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -768.604749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.604749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.804749 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -164.290 Base-Backbone interact. energy: -3.109 local terms energy: -214.752546 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.573 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -49.722 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: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -766.468116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.468116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.468116 (E_RNA) where: Base-Base interactions energy: -424.898 where: short stacking energy: -165.167 Base-Backbone interact. energy: -3.098 local terms energy: -212.472832 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -760.807155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.807155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.607155 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -164.041 Base-Backbone interact. energy: -5.184 local terms energy: -207.872814 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -747.684455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.684455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.684455 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -161.327 Base-Backbone interact. energy: -3.110 local terms energy: -207.661065 where: bonds (distance) C4'-P energy: -44.991 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.862 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: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -753.311760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.311760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.911760 (E_RNA) where: Base-Base interactions energy: -410.415 where: short stacking energy: -161.272 Base-Backbone interact. energy: -2.976 local terms energy: -208.520613 where: bonds (distance) C4'-P energy: -41.083 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -46.876 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -755.478264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.478264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.478264 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -165.785 Base-Backbone interact. energy: -2.677 local terms energy: -210.210656 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -33.454 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -751.055715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.055715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.255715 (E_RNA) where: Base-Base interactions energy: -412.499 where: short stacking energy: -160.134 Base-Backbone interact. energy: -2.930 local terms energy: -207.827104 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -39.294 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -741.736573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.736573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.736573 (E_RNA) where: Base-Base interactions energy: -410.857 where: short stacking energy: -161.975 Base-Backbone interact. energy: -3.550 local terms energy: -201.329631 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -38.991 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -44.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -775.535594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.535594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.735594 (E_RNA) where: Base-Base interactions energy: -427.639 where: short stacking energy: -167.789 Base-Backbone interact. energy: -2.945 local terms energy: -217.151356 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -765.172316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.172316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.372316 (E_RNA) where: Base-Base interactions energy: -423.765 where: short stacking energy: -164.615 Base-Backbone interact. energy: -2.362 local terms energy: -211.244879 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -39.045 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -48.445 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: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -777.104379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.104379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.304379 (E_RNA) where: Base-Base interactions energy: -430.060 where: short stacking energy: -162.145 Base-Backbone interact. energy: -3.611 local terms energy: -215.633535 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -33.232 tors. eta vs tors. theta energy: -47.486 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -755.767287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.767287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767287 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -168.541 Base-Backbone interact. energy: -3.072 local terms energy: -205.350318 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -42.119 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -30.412 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -758.400363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.400363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.200363 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -152.305 Base-Backbone interact. energy: -3.740 local terms energy: -211.009765 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -48.293 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -748.764490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.764490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.764490 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -154.384 Base-Backbone interact. energy: -3.490 local terms energy: -203.066227 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -752.702928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.702928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.102928 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -163.306 Base-Backbone interact. energy: -5.226 local terms energy: -206.608033 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -44.270 Dist. restrs. and SS energy: -129.600 (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: 99 Temperature: 1.250000 Total energy: -755.775263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.775263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.175263 (E_RNA) where: Base-Base interactions energy: -413.622 where: short stacking energy: -159.846 Base-Backbone interact. energy: -3.171 local terms energy: -209.381594 where: bonds (distance) C4'-P energy: -45.578 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -44.891 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -44.811 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -747.656104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.656104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.056104 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -153.092 Base-Backbone interact. energy: -2.756 local terms energy: -197.370092 where: bonds (distance) C4'-P energy: -39.335 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -41.778 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: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -737.808886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.808886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.008886 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -158.912 Base-Backbone interact. energy: -2.603 local terms energy: -202.445441 where: bonds (distance) C4'-P energy: -43.033 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -40.173 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -43.163 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: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -770.975929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.975929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.175929 (E_RNA) where: Base-Base interactions energy: -422.308 where: short stacking energy: -163.110 Base-Backbone interact. energy: -3.044 local terms energy: -217.823492 where: bonds (distance) C4'-P energy: -44.678 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: -127.800 (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: 100 Temperature: 0.950000 Total energy: -766.491148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.491148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.891148 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -156.004 Base-Backbone interact. energy: -2.918 local terms energy: -210.883797 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -32.865 tors. eta vs tors. theta energy: -44.258 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: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -765.119758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.119758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.319758 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -162.292 Base-Backbone interact. energy: -3.444 local terms energy: -210.971856 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -758.694817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.694817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.494817 (E_RNA) where: Base-Base interactions energy: -417.883 where: short stacking energy: -157.027 Base-Backbone interact. energy: -2.994 local terms energy: -204.617876 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -39.519 flat angles P-C4'-P energy: -33.708 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -755.774225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.774225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.974225 (E_RNA) where: Base-Base interactions energy: -417.350 where: short stacking energy: -160.614 Base-Backbone interact. energy: -3.043 local terms energy: -207.581181 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -43.346 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -748.312559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.312559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.112559 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -154.872 Base-Backbone interact. energy: -2.140 local terms energy: -204.782767 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -34.693 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: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -742.148601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.148601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.948601 (E_RNA) where: Base-Base interactions energy: -400.744 where: short stacking energy: -150.696 Base-Backbone interact. energy: -3.851 local terms energy: -204.353366 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -45.287 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: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -749.290502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.290502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.490502 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -165.083 Base-Backbone interact. energy: -3.059 local terms energy: -205.146563 where: bonds (distance) C4'-P energy: -39.618 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -46.272 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -744.086830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.086830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.286830 (E_RNA) where: Base-Base interactions energy: -415.728 where: short stacking energy: -158.200 Base-Backbone interact. energy: -1.746 local terms energy: -198.812527 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -37.706 flat angles C4'-P-C4' energy: -40.097 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -42.824 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -742.257852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.257852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.457852 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -160.521 Base-Backbone interact. energy: -2.922 local terms energy: -205.542233 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -44.565 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: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -769.285305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.285305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.685305 (E_RNA) where: Base-Base interactions energy: -423.622 where: short stacking energy: -162.959 Base-Backbone interact. energy: -3.069 local terms energy: -212.994520 where: bonds (distance) C4'-P energy: -45.314 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -129.600 (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: 101 Temperature: 0.950000 Total energy: -768.382860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.382860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.782860 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -164.905 Base-Backbone interact. energy: -2.941 local terms energy: -210.084510 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: -129.600 (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: 101 Temperature: 1.000000 Total energy: -773.538548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.538548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.738548 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -167.512 Base-Backbone interact. energy: -2.493 local terms energy: -217.000667 where: bonds (distance) C4'-P energy: -47.529 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -45.365 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -763.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.682097 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -167.486 Base-Backbone interact. energy: -2.978 local terms energy: -210.903627 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -45.316 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -48.736 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: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -761.224665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.224665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.424665 (E_RNA) where: Base-Base interactions energy: -419.391 where: short stacking energy: -162.047 Base-Backbone interact. energy: -3.207 local terms energy: -210.826131 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -47.961 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: 101 Temperature: 1.150000 Total energy: -757.879766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.879766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.079766 (E_RNA) where: Base-Base interactions energy: -414.519 where: short stacking energy: -163.020 Base-Backbone interact. energy: -3.182 local terms energy: -212.378347 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -47.195 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: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -743.057890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.057890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.257890 (E_RNA) where: Base-Base interactions energy: -405.315 where: short stacking energy: -161.609 Base-Backbone interact. energy: -2.844 local terms energy: -207.099871 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -28.620 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -748.744493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.744493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.944493 (E_RNA) where: Base-Base interactions energy: -411.010 where: short stacking energy: -161.757 Base-Backbone interact. energy: -3.056 local terms energy: -206.879136 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -39.776 flat angles P-C4'-P energy: -32.377 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -741.514291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.514291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.714291 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.820 local terms energy: -208.312762 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -37.326 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -745.327843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.327843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.527843 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -154.584 Base-Backbone interact. energy: -2.177 local terms energy: -206.745658 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -768.330993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.330993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.530993 (E_RNA) where: Base-Base interactions energy: -419.916 where: short stacking energy: -168.454 Base-Backbone interact. energy: -3.190 local terms energy: -217.425054 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -44.793 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: -127.800 (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: 102 Temperature: 0.950000 Total energy: -768.607769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.607769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.007769 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -163.320 Base-Backbone interact. energy: -3.681 local terms energy: -212.160259 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -768.805738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.205738 (E_RNA) where: Base-Base interactions energy: -425.576 where: short stacking energy: -156.657 Base-Backbone interact. energy: -2.843 local terms energy: -210.787453 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -759.029900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.029900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.029900 (E_RNA) where: Base-Base interactions energy: -419.067 where: short stacking energy: -163.497 Base-Backbone interact. energy: -2.942 local terms energy: -211.021296 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -764.540571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.540571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.740571 (E_RNA) where: Base-Base interactions energy: -424.569 where: short stacking energy: -166.411 Base-Backbone interact. energy: -1.803 local terms energy: -210.368832 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: -127.800 (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: 102 Temperature: 1.150000 Total energy: -763.649769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.649769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.849769 (E_RNA) where: Base-Base interactions energy: -429.032 where: short stacking energy: -168.395 Base-Backbone interact. energy: -2.534 local terms energy: -204.284089 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -40.590 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -44.417 Dist. restrs. and SS energy: -127.800 (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: 102 Temperature: 1.200000 Total energy: -752.099363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.099363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.299363 (E_RNA) where: Base-Base interactions energy: -413.802 where: short stacking energy: -156.354 Base-Backbone interact. energy: -3.078 local terms energy: -207.420157 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -44.805 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -42.415 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: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -750.399058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.399058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.599058 (E_RNA) where: Base-Base interactions energy: -408.547 where: short stacking energy: -158.557 Base-Backbone interact. energy: -3.222 local terms energy: -210.829632 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -42.330 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -734.232281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.232281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.432281 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -154.084 Base-Backbone interact. energy: -3.463 local terms energy: -204.095800 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -45.381 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: 1 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -742.106904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.106904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706904 (E_RNA) where: Base-Base interactions energy: -400.411 where: short stacking energy: -156.747 Base-Backbone interact. energy: -3.061 local terms energy: -207.235589 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -45.422 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -771.714747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.714747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.914747 (E_RNA) where: Base-Base interactions energy: -424.801 where: short stacking energy: -168.438 Base-Backbone interact. energy: -2.983 local terms energy: -216.130775 where: bonds (distance) C4'-P energy: -48.501 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -45.233 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: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -772.133016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.133016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.333016 (E_RNA) where: Base-Base interactions energy: -423.268 where: short stacking energy: -166.923 Base-Backbone interact. energy: -3.084 local terms energy: -217.981643 where: bonds (distance) C4'-P energy: -46.407 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -758.029510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.029510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.629510 (E_RNA) where: Base-Base interactions energy: -410.694 where: short stacking energy: -160.029 Base-Backbone interact. energy: -2.730 local terms energy: -213.205469 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -49.286 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: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -766.664595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.664595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.864595 (E_RNA) where: Base-Base interactions energy: -422.176 where: short stacking energy: -167.175 Base-Backbone interact. energy: -3.393 local terms energy: -213.295501 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: -127.800 (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: -763.820277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.820277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.020277 (E_RNA) where: Base-Base interactions energy: -416.676 where: short stacking energy: -163.928 Base-Backbone interact. energy: -3.306 local terms energy: -216.037577 where: bonds (distance) C4'-P energy: -46.950 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -755.338865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.338865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.938865 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -160.105 Base-Backbone interact. energy: -2.987 local terms energy: -209.264772 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -33.309 tors. eta vs tors. theta energy: -45.279 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: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -749.186230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.186230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.786230 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -156.764 Base-Backbone interact. energy: -3.155 local terms energy: -208.248843 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -34.372 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -750.619884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.619884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.019884 (E_RNA) where: Base-Base interactions energy: -408.981 where: short stacking energy: -158.673 Base-Backbone interact. energy: -3.257 local terms energy: -208.781704 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -41.882 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -44.754 Dist. restrs. and SS energy: -129.600 (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: 103 Temperature: 1.300000 Total energy: -740.854137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.854137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.054137 (E_RNA) where: Base-Base interactions energy: -411.374 where: short stacking energy: -153.157 Base-Backbone interact. energy: -2.591 local terms energy: -199.089135 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: -127.800 (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: 103 Temperature: 1.350000 Total energy: -732.021719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.021719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.221719 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -151.021 Base-Backbone interact. energy: -2.664 local terms energy: -204.375319 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -44.873 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -779.170446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.170446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.370446 (E_RNA) where: Base-Base interactions energy: -432.989 where: short stacking energy: -172.187 Base-Backbone interact. energy: -2.647 local terms energy: -215.734444 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -769.916999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.916999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.116999 (E_RNA) where: Base-Base interactions energy: -423.408 where: short stacking energy: -168.456 Base-Backbone interact. energy: -2.938 local terms energy: -215.771455 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -47.142 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -767.195402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.195402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.795402 (E_RNA) where: Base-Base interactions energy: -417.324 where: short stacking energy: -165.147 Base-Backbone interact. energy: -3.061 local terms energy: -215.410751 where: bonds (distance) C4'-P energy: -45.050 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -765.317750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.317750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.917750 (E_RNA) where: Base-Base interactions energy: -420.384 where: short stacking energy: -164.319 Base-Backbone interact. energy: -3.172 local terms energy: -210.362449 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -49.989 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: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -760.807653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.807653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.807653 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -163.500 Base-Backbone interact. energy: -2.767 local terms energy: -208.190659 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -755.532997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.532997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.732997 (E_RNA) where: Base-Base interactions energy: -415.826 where: short stacking energy: -167.587 Base-Backbone interact. energy: -3.059 local terms energy: -208.847739 where: bonds (distance) C4'-P energy: -43.140 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -747.632411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.632411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.832411 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -156.484 Base-Backbone interact. energy: -4.511 local terms energy: -207.609077 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.475 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -747.276709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.276709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.276709 (E_RNA) where: Base-Base interactions energy: -407.022 where: short stacking energy: -163.170 Base-Backbone interact. energy: -3.358 local terms energy: -210.896713 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -744.084894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.084894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.084894 (E_RNA) where: Base-Base interactions energy: -411.741 where: short stacking energy: -161.493 Base-Backbone interact. energy: -2.579 local terms energy: -203.764105 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -37.437 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -748.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.343420 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -153.721 Base-Backbone interact. energy: -3.472 local terms energy: -210.550359 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -768.886658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.886658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.086658 (E_RNA) where: Base-Base interactions energy: -428.155 where: short stacking energy: -169.926 Base-Backbone interact. energy: -4.275 local terms energy: -208.656632 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -30.889 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: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -762.936708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.936708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.336708 (E_RNA) where: Base-Base interactions energy: -415.249 where: short stacking energy: -166.416 Base-Backbone interact. energy: -2.960 local terms energy: -215.127567 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -49.417 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: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -769.426528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.426528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.626528 (E_RNA) where: Base-Base interactions energy: -428.456 where: short stacking energy: -166.717 Base-Backbone interact. energy: -2.952 local terms energy: -210.218581 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -42.080 flat angles P-C4'-P energy: -34.531 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: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -757.353148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.353148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.753148 (E_RNA) where: Base-Base interactions energy: -417.461 where: short stacking energy: -169.197 Base-Backbone interact. energy: -2.928 local terms energy: -207.363769 where: bonds (distance) C4'-P energy: -42.052 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: -129.600 (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: 105 Temperature: 1.100000 Total energy: -758.216229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.216229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.816229 (E_RNA) where: Base-Base interactions energy: -415.462 where: short stacking energy: -160.310 Base-Backbone interact. energy: -3.685 local terms energy: -207.668686 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -46.520 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: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -754.757428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.757428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.957428 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -161.838 Base-Backbone interact. energy: -3.331 local terms energy: -212.192361 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -749.096770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.096770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.696770 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -150.399 Base-Backbone interact. energy: -2.362 local terms energy: -207.258146 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -46.627 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -755.089617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.089617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.289617 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -169.983 Base-Backbone interact. energy: -2.913 local terms energy: -212.633073 where: bonds (distance) C4'-P energy: -43.857 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -745.550055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.550055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.550055 (E_RNA) where: Base-Base interactions energy: -411.697 where: short stacking energy: -152.943 Base-Backbone interact. energy: -3.773 local terms energy: -204.080538 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -43.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -742.255049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.255049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255049 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -162.146 Base-Backbone interact. energy: -3.254 local terms energy: -210.052610 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.933 flat angles P-C4'-P energy: -30.614 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -769.290756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.290756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.490756 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -169.477 Base-Backbone interact. energy: -3.030 local terms energy: -213.386348 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -30.398 tors. eta vs tors. theta energy: -47.028 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: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -770.230151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.230151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.030151 (E_RNA) where: Base-Base interactions energy: -421.101 where: short stacking energy: -168.037 Base-Backbone interact. energy: -3.042 local terms energy: -212.886672 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -45.160 flat angles P-C4'-P energy: -33.857 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: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -773.834191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.834191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.034191 (E_RNA) where: Base-Base interactions energy: -426.322 where: short stacking energy: -168.210 Base-Backbone interact. energy: -3.653 local terms energy: -216.058620 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -35.250 tors. eta vs tors. theta energy: -48.443 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -762.374338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.374338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.574338 (E_RNA) where: Base-Base interactions energy: -418.099 where: short stacking energy: -163.178 Base-Backbone interact. energy: -3.048 local terms energy: -213.427794 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -764.061330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.061330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.861330 (E_RNA) where: Base-Base interactions energy: -423.691 where: short stacking energy: -171.781 Base-Backbone interact. energy: -3.362 local terms energy: -212.808072 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -46.573 Dist. restrs. and SS energy: -124.200 (S_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: 106 Temperature: 1.150000 Total energy: -744.157949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.157949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.357949 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -153.938 Base-Backbone interact. energy: -2.354 local terms energy: -208.630981 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -32.396 tors. eta vs tors. theta energy: -44.603 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: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -751.659490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.659490 (E_RNA) where: Base-Base interactions energy: -412.317 where: short stacking energy: -163.128 Base-Backbone interact. energy: -2.829 local terms energy: -210.512931 where: bonds (distance) C4'-P energy: -44.515 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.721 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -48.513 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: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -743.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.422795 (E_RNA) where: Base-Base interactions energy: -402.061 where: short stacking energy: -156.001 Base-Backbone interact. energy: -3.164 local terms energy: -210.197745 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -41.980 flat angles P-C4'-P energy: -33.372 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: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -757.427304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.427304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.627304 (E_RNA) where: Base-Base interactions energy: -417.338 where: short stacking energy: -166.593 Base-Backbone interact. energy: -3.626 local terms energy: -208.663253 where: bonds (distance) C4'-P energy: -40.262 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -33.621 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -749.561688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.561688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.561688 (E_RNA) where: Base-Base interactions energy: -412.228 where: short stacking energy: -163.151 Base-Backbone interact. energy: -3.235 local terms energy: -208.098769 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -33.787 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -773.334968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.334968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.534968 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -170.082 Base-Backbone interact. energy: -3.172 local terms energy: -215.086740 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -47.356 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: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -770.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.505466 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -164.889 Base-Backbone interact. energy: -2.594 local terms energy: -218.570028 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -34.763 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -766.883487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.883487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.883487 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -161.678 Base-Backbone interact. energy: -2.501 local terms energy: -218.549529 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -757.398861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.398861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.598861 (E_RNA) where: Base-Base interactions energy: -418.532 where: short stacking energy: -166.506 Base-Backbone interact. energy: -2.951 local terms energy: -208.115720 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -41.796 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -755.280258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.280258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.280258 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -159.504 Base-Backbone interact. energy: -3.108 local terms energy: -207.449238 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -32.741 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -753.952331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.952331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.152331 (E_RNA) where: Base-Base interactions energy: -415.684 where: short stacking energy: -164.375 Base-Backbone interact. energy: -2.878 local terms energy: -207.589629 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: -127.800 (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: 107 Temperature: 1.200000 Total energy: -739.367096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.367096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.167096 (E_RNA) where: Base-Base interactions energy: -392.547 where: short stacking energy: -150.242 Base-Backbone interact. energy: -3.051 local terms energy: -210.568431 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -747.619546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.619546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.619546 (E_RNA) where: Base-Base interactions energy: -413.202 where: short stacking energy: -165.275 Base-Backbone interact. energy: -2.803 local terms energy: -205.614442 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -737.108094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.108094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.308094 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -158.306 Base-Backbone interact. energy: -2.862 local terms energy: -207.570811 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.226 flat angles C4'-P-C4' energy: -42.478 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -42.636 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: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -737.322734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.322734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.522734 (E_RNA) where: Base-Base interactions energy: -406.696 where: short stacking energy: -163.893 Base-Backbone interact. energy: -4.524 local terms energy: -198.302993 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -40.379 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -767.176478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.176478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.576478 (E_RNA) where: Base-Base interactions energy: -421.528 where: short stacking energy: -166.716 Base-Backbone interact. energy: -2.944 local terms energy: -213.104664 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -129.600 (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: 108 Temperature: 0.950000 Total energy: -772.888103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.888103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.088103 (E_RNA) where: Base-Base interactions energy: -429.200 where: short stacking energy: -161.401 Base-Backbone interact. energy: -2.986 local terms energy: -212.902369 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -46.591 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: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -766.995827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.995827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.195827 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -165.639 Base-Backbone interact. energy: -3.534 local terms energy: -214.168524 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -43.306 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -48.190 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: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -761.250272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.250272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.450272 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -161.448 Base-Backbone interact. energy: -3.365 local terms energy: -218.266807 where: bonds (distance) C4'-P energy: -48.332 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -747.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.742442 (E_RNA) where: Base-Base interactions energy: -406.858 where: short stacking energy: -158.403 Base-Backbone interact. energy: -4.585 local terms energy: -206.299335 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -44.546 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: -129.600 (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: 108 Temperature: 1.150000 Total energy: -748.974066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.974066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.774066 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -153.019 Base-Backbone interact. energy: -3.243 local terms energy: -199.338313 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -42.070 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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -751.794742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.794742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.194742 (E_RNA) where: Base-Base interactions energy: -410.245 where: short stacking energy: -161.987 Base-Backbone interact. energy: -2.621 local terms energy: -209.329129 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -746.761391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.761391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.361391 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -153.450 Base-Backbone interact. energy: -3.665 local terms energy: -206.883185 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -44.089 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -737.898150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.898150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.098150 (E_RNA) where: Base-Base interactions energy: -403.513 where: short stacking energy: -148.377 Base-Backbone interact. energy: -3.002 local terms energy: -203.583200 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -38.402 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -735.224367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.224367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.024367 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -146.371 Base-Backbone interact. energy: -1.269 local terms energy: -202.611818 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -40.959 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -772.403769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.403769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.403769 (E_RNA) where: Base-Base interactions energy: -428.990 where: short stacking energy: -163.205 Base-Backbone interact. energy: -2.922 local terms energy: -214.491108 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -35.888 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -766.026736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.026736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.026736 (E_RNA) where: Base-Base interactions energy: -421.813 where: short stacking energy: -165.132 Base-Backbone interact. energy: -3.029 local terms energy: -215.184202 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -46.641 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -770.713418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.713418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.113418 (E_RNA) where: Base-Base interactions energy: -431.405 where: short stacking energy: -161.354 Base-Backbone interact. energy: -4.339 local terms energy: -205.368836 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: -129.600 (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: 109 Temperature: 1.050000 Total energy: -765.309912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.309912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.909912 (E_RNA) where: Base-Base interactions energy: -420.008 where: short stacking energy: -167.651 Base-Backbone interact. energy: -4.047 local terms energy: -209.854703 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -32.177 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -748.645467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.645467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.845467 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -166.544 Base-Backbone interact. energy: -1.813 local terms energy: -212.183863 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -33.427 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: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -745.641323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.641323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.841323 (E_RNA) where: Base-Base interactions energy: -405.144 where: short stacking energy: -157.701 Base-Backbone interact. energy: -2.814 local terms energy: -209.883668 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.136 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -744.821985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.821985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.221985 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -153.259 Base-Backbone interact. energy: -2.880 local terms energy: -195.659335 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -30.081 tors. eta vs tors. theta energy: -41.906 Dist. restrs. and SS energy: -129.600 (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: 109 Temperature: 1.250000 Total energy: -729.964659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.964659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.364659 (E_RNA) where: Base-Base interactions energy: -402.197 where: short stacking energy: -153.664 Base-Backbone interact. energy: -2.974 local terms energy: -195.193403 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -42.219 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: 9, replica: 5 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -746.739702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.139702 (E_RNA) where: Base-Base interactions energy: -411.104 where: short stacking energy: -155.492 Base-Backbone interact. energy: -3.325 local terms energy: -202.711537 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -40.235 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -735.387451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.387451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.987451 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -149.220 Base-Backbone interact. energy: -2.628 local terms energy: -208.373529 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -775.357285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.357285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.557285 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -169.413 Base-Backbone interact. energy: -2.623 local terms energy: -218.619106 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -43.751 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -775.679057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.679057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.879057 (E_RNA) where: Base-Base interactions energy: -433.174 where: short stacking energy: -149.775 Base-Backbone interact. energy: -3.539 local terms energy: -211.166742 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -45.660 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -42.504 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -771.919202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.919202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.919202 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -171.567 Base-Backbone interact. energy: -2.759 local terms energy: -216.961342 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -763.238108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.238108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.638108 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -162.031 Base-Backbone interact. energy: -2.591 local terms energy: -211.929712 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -47.904 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: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -748.412086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.412086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.812086 (E_RNA) where: Base-Base interactions energy: -401.418 where: short stacking energy: -147.527 Base-Backbone interact. energy: -3.006 local terms energy: -214.387721 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -45.422 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: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -756.386113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.386113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.986113 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -160.524 Base-Backbone interact. energy: -3.270 local terms energy: -214.702849 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -34.082 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: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -731.873821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.873821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.073821 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -153.636 Base-Backbone interact. energy: -3.642 local terms energy: -204.466989 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -738.820935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.820935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.020935 (E_RNA) where: Base-Base interactions energy: -406.717 where: short stacking energy: -151.699 Base-Backbone interact. energy: -3.343 local terms energy: -200.961578 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -747.648747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.648747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.648747 (E_RNA) where: Base-Base interactions energy: -408.612 where: short stacking energy: -163.510 Base-Backbone interact. energy: -2.953 local terms energy: -210.083670 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -47.179 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -735.410273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.410273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.410273 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -155.302 Base-Backbone interact. energy: -3.175 local terms energy: -203.152298 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -775.364008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.364008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.564008 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -168.279 Base-Backbone interact. energy: -3.236 local terms energy: -215.344417 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -47.372 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: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -775.238509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.238509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.238509 (E_RNA) where: Base-Base interactions energy: -435.959 where: short stacking energy: -155.793 Base-Backbone interact. energy: -1.157 local terms energy: -212.122649 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -44.516 flat angles P-C4'-P energy: -35.885 tors. eta vs tors. theta energy: -42.246 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: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -767.769842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.769842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969842 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -165.695 Base-Backbone interact. energy: -2.704 local terms energy: -214.168490 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -42.102 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -46.362 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: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -759.099166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.099166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.699166 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -160.919 Base-Backbone interact. energy: -3.026 local terms energy: -207.726216 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -31.424 tors. eta vs tors. theta energy: -47.016 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -757.185551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.185551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.985551 (E_RNA) where: Base-Base interactions energy: -416.901 where: short stacking energy: -161.785 Base-Backbone interact. energy: -3.322 local terms energy: -203.763275 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -42.547 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -758.978554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.978554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.578554 (E_RNA) where: Base-Base interactions energy: -418.806 where: short stacking energy: -166.004 Base-Backbone interact. energy: -4.675 local terms energy: -204.096870 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -32.603 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: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -732.152985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.152985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.352985 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -156.531 Base-Backbone interact. energy: -3.725 local terms energy: -204.805621 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -40.337 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -740.039705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.039705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.239705 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -154.875 Base-Backbone interact. energy: -2.930 local terms energy: -197.975962 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -42.217 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -739.671086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.671086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.871086 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -159.227 Base-Backbone interact. energy: -3.799 local terms energy: -204.962229 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -40.403 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -127.800 (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: 111 Temperature: 1.350000 Total energy: -741.957779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.957779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.957779 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -160.160 Base-Backbone interact. energy: -1.772 local terms energy: -201.074004 where: bonds (distance) C4'-P energy: -45.514 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -30.681 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -773.409743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.409743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.609743 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -169.803 Base-Backbone interact. energy: -2.914 local terms energy: -218.063408 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -45.356 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -48.591 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: 2, replica: 3 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -776.230028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.230028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.430028 (E_RNA) where: Base-Base interactions energy: -425.322 where: short stacking energy: -164.638 Base-Backbone interact. energy: -3.023 local terms energy: -220.084807 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -770.183858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.183858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.383858 (E_RNA) where: Base-Base interactions energy: -425.752 where: short stacking energy: -167.836 Base-Backbone interact. energy: -2.980 local terms energy: -213.651834 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -43.213 flat angles P-C4'-P energy: -35.004 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: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -759.333237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.333237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.533237 (E_RNA) where: Base-Base interactions energy: -420.851 where: short stacking energy: -166.943 Base-Backbone interact. energy: -2.973 local terms energy: -207.709446 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -48.374 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -748.113712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.113712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.313712 (E_RNA) where: Base-Base interactions energy: -412.697 where: short stacking energy: -163.301 Base-Backbone interact. energy: -3.650 local terms energy: -203.966024 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -31.773 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -127.800 (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: 112 Temperature: 1.150000 Total energy: -748.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.900598 (E_RNA) where: Base-Base interactions energy: -418.269 where: short stacking energy: -168.572 Base-Backbone interact. energy: -3.606 local terms energy: -201.025253 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -749.402597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.402597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.802597 (E_RNA) where: Base-Base interactions energy: -412.230 where: short stacking energy: -157.494 Base-Backbone interact. energy: -3.119 local terms energy: -204.453719 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -39.739 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -44.892 Dist. restrs. and SS energy: -129.600 (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: 112 Temperature: 1.250000 Total energy: -748.552058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.552058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.752058 (E_RNA) where: Base-Base interactions energy: -410.626 where: short stacking energy: -160.413 Base-Backbone interact. energy: -3.037 local terms energy: -207.089219 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -42.770 flat angles C4'-P-C4' energy: -41.432 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -735.772537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.772537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.772537 (E_RNA) where: Base-Base interactions energy: -404.534 where: short stacking energy: -154.989 Base-Backbone interact. energy: -3.022 local terms energy: -202.217442 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -743.604555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.604555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.404555 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -162.623 Base-Backbone interact. energy: -3.162 local terms energy: -209.372451 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -42.054 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -775.226443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.226443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.426443 (E_RNA) where: Base-Base interactions energy: -429.954 where: short stacking energy: -171.671 Base-Backbone interact. energy: -2.998 local terms energy: -214.474756 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -41.745 flat angles C4'-P-C4' energy: -43.999 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -770.195149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.195149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.395149 (E_RNA) where: Base-Base interactions energy: -421.327 where: short stacking energy: -164.805 Base-Backbone interact. energy: -3.063 local terms energy: -218.005664 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -772.336976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.336976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.536976 (E_RNA) where: Base-Base interactions energy: -431.605 where: short stacking energy: -174.131 Base-Backbone interact. energy: -3.494 local terms energy: -209.437826 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -34.073 tors. eta vs tors. theta energy: -47.414 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: 4, replica: 8 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -762.353794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.353794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.553794 (E_RNA) where: Base-Base interactions energy: -415.921 where: short stacking energy: -166.553 Base-Backbone interact. energy: -2.966 local terms energy: -215.666920 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -47.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -755.974724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.974724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.174724 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -154.036 Base-Backbone interact. energy: -2.016 local terms energy: -206.676794 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -32.516 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -751.091770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.091770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.091770 (E_RNA) where: Base-Base interactions energy: -411.749 where: short stacking energy: -162.555 Base-Backbone interact. energy: -3.105 local terms energy: -210.238008 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -46.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -756.065539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.065539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.265539 (E_RNA) where: Base-Base interactions energy: -419.670 where: short stacking energy: -169.836 Base-Backbone interact. energy: -3.044 local terms energy: -205.551334 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -41.426 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -738.632189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.632189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.832189 (E_RNA) where: Base-Base interactions energy: -403.085 where: short stacking energy: -156.968 Base-Backbone interact. energy: -3.322 local terms energy: -204.424949 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -743.004097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.004097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.004097 (E_RNA) where: Base-Base interactions energy: -404.722 where: short stacking energy: -153.737 Base-Backbone interact. energy: -3.029 local terms energy: -209.253557 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -736.341586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.341586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.541586 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -150.211 Base-Backbone interact. energy: -3.048 local terms energy: -204.546606 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -45.266 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -769.506024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.506024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.706024 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -172.243 Base-Backbone interact. energy: -2.991 local terms energy: -209.313384 where: bonds (distance) C4'-P energy: -44.354 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -40.517 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -772.295382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.295382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.495382 (E_RNA) where: Base-Base interactions energy: -427.649 where: short stacking energy: -169.480 Base-Backbone interact. energy: -3.027 local terms energy: -213.819224 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -35.563 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -768.651647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.651647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.851647 (E_RNA) where: Base-Base interactions energy: -422.856 where: short stacking energy: -167.601 Base-Backbone interact. energy: -3.123 local terms energy: -214.872343 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -45.857 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: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -761.465882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.465882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.065882 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -168.161 Base-Backbone interact. energy: -3.009 local terms energy: -207.132614 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -42.577 flat angles C4'-P-C4' energy: -41.151 flat angles P-C4'-P energy: -36.234 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: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -756.091784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.091784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.291784 (E_RNA) where: Base-Base interactions energy: -414.637 where: short stacking energy: -167.236 Base-Backbone interact. energy: -3.305 local terms energy: -210.350096 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -761.786070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.786070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.986070 (E_RNA) where: Base-Base interactions energy: -419.551 where: short stacking energy: -163.245 Base-Backbone interact. energy: -3.039 local terms energy: -211.396507 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -747.738672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.738672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.938672 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -163.023 Base-Backbone interact. energy: -2.004 local terms energy: -207.041861 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -43.191 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -45.701 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -748.905513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.905513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.105513 (E_RNA) where: Base-Base interactions energy: -413.335 where: short stacking energy: -159.232 Base-Backbone interact. energy: -3.048 local terms energy: -204.723210 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.696 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -750.192392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.192392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.192392 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -163.199 Base-Backbone interact. energy: -3.091 local terms energy: -209.605855 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -738.566495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.566495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.566495 (E_RNA) where: Base-Base interactions energy: -407.207 where: short stacking energy: -153.062 Base-Backbone interact. energy: -3.072 local terms energy: -202.286665 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -41.120 flat angles P-C4'-P energy: -33.978 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -776.583701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.583701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.783701 (E_RNA) where: Base-Base interactions energy: -428.707 where: short stacking energy: -169.756 Base-Backbone interact. energy: -2.958 local terms energy: -217.119589 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -49.001 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: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -771.136206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.136206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.336206 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -170.837 Base-Backbone interact. energy: -1.881 local terms energy: -213.848406 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -44.174 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -45.522 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: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -772.785616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.785616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.785616 (E_RNA) where: Base-Base interactions energy: -426.686 where: short stacking energy: -169.153 Base-Backbone interact. energy: -3.026 local terms energy: -217.074239 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -762.182155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.182155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.182155 (E_RNA) where: Base-Base interactions energy: -423.638 where: short stacking energy: -169.765 Base-Backbone interact. energy: -2.932 local terms energy: -209.612258 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -42.747 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -33.529 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: 5, replica: 8 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -757.776344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.776344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.376344 (E_RNA) where: Base-Base interactions energy: -410.714 where: short stacking energy: -162.434 Base-Backbone interact. energy: -4.099 local terms energy: -211.563268 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.547 flat angles P-C4'-P energy: -34.651 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -761.325048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.325048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.525048 (E_RNA) where: Base-Base interactions energy: -418.848 where: short stacking energy: -163.752 Base-Backbone interact. energy: -3.057 local terms energy: -211.620047 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -44.869 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -749.772507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.772507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.972507 (E_RNA) where: Base-Base interactions energy: -417.241 where: short stacking energy: -162.570 Base-Backbone interact. energy: -2.973 local terms energy: -201.758358 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -45.619 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: 8, replica: 5 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -750.930121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.930121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.130121 (E_RNA) where: Base-Base interactions energy: -419.300 where: short stacking energy: -165.943 Base-Backbone interact. energy: -2.952 local terms energy: -200.877697 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -41.624 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -748.655454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.655454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.055454 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -157.986 Base-Backbone interact. energy: -2.993 local terms energy: -207.812458 where: bonds (distance) C4'-P energy: -41.795 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -736.487021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.487021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.087021 (E_RNA) where: Base-Base interactions energy: -395.272 where: short stacking energy: -154.907 Base-Backbone interact. energy: -2.130 local terms energy: -207.685022 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -45.463 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -775.429723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.429723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.629723 (E_RNA) where: Base-Base interactions energy: -427.926 where: short stacking energy: -169.522 Base-Backbone interact. energy: -3.347 local terms energy: -216.356639 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -35.852 tors. eta vs tors. theta energy: -48.558 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -759.791760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.791760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.391760 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -162.858 Base-Backbone interact. energy: -2.444 local terms energy: -215.699653 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -45.435 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: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -761.520956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.520956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.520956 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -163.843 Base-Backbone interact. energy: -3.250 local terms energy: -208.551613 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -28.880 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: 4, replica: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -769.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.717652 (E_RNA) where: Base-Base interactions energy: -426.359 where: short stacking energy: -166.253 Base-Backbone interact. energy: -1.508 local terms energy: -213.850818 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -48.375 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: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -754.480767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.480767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.480767 (E_RNA) where: Base-Base interactions energy: -410.849 where: short stacking energy: -161.943 Base-Backbone interact. energy: -3.032 local terms energy: -214.599864 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -750.956209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.956209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.156209 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -156.700 Base-Backbone interact. energy: -4.287 local terms energy: -208.227997 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -30.831 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -756.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.576067 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -167.537 Base-Backbone interact. energy: -3.548 local terms energy: -206.004093 where: bonds (distance) C4'-P energy: -40.603 bonds (distance) P-C4' energy: -41.037 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -48.764 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -766.330700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.330700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.330700 (E_RNA) where: Base-Base interactions energy: -427.817 where: short stacking energy: -170.586 Base-Backbone interact. energy: -3.584 local terms energy: -208.930565 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -47.538 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: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -737.261328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.261328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.461328 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -153.930 Base-Backbone interact. energy: -3.065 local terms energy: -204.172078 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -44.073 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -744.269955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.269955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.869955 (E_RNA) where: Base-Base interactions energy: -402.926 where: short stacking energy: -155.745 Base-Backbone interact. energy: -2.767 local terms energy: -207.177329 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -41.904 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -44.095 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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -772.734228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.734228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.934228 (E_RNA) where: Base-Base interactions energy: -421.664 where: short stacking energy: -161.973 Base-Backbone interact. energy: -3.171 local terms energy: -220.099281 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -44.165 flat angles C4'-P-C4' energy: -45.971 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -764.062349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.062349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.262349 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -167.996 Base-Backbone interact. energy: -4.068 local terms energy: -209.968379 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -39.759 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -127.800 (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: 117 Temperature: 1.000000 Total energy: -764.285094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.285094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.085094 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -166.130 Base-Backbone interact. energy: -2.023 local terms energy: -209.403520 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -41.229 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -764.933573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.933573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.933573 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -164.733 Base-Backbone interact. energy: -3.143 local terms energy: -213.582777 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -41.837 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -767.490019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.490019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.490019 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -167.726 Base-Backbone interact. energy: -2.970 local terms energy: -213.600588 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -33.332 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -758.779269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.779269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.979269 (E_RNA) where: Base-Base interactions energy: -417.730 where: short stacking energy: -165.911 Base-Backbone interact. energy: -4.199 local terms energy: -209.049615 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -42.289 flat angles P-C4'-P energy: -30.091 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -751.339419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.339419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.139419 (E_RNA) where: Base-Base interactions energy: -402.511 where: short stacking energy: -159.120 Base-Backbone interact. energy: -3.003 local terms energy: -212.625316 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -46.668 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: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -750.314110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.314110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.514110 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -160.824 Base-Backbone interact. energy: -2.993 local terms energy: -206.720511 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -41.009 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -45.421 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: 117 Temperature: 1.300000 Total energy: -738.492258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.492258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.692258 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -153.096 Base-Backbone interact. energy: -3.132 local terms energy: -203.181423 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -747.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.515497 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -160.018 Base-Backbone interact. energy: -3.198 local terms energy: -206.615675 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -41.857 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -32.916 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: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -760.841613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.841613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.841613 (E_RNA) where: Base-Base interactions energy: -423.475 where: short stacking energy: -162.555 Base-Backbone interact. energy: -2.721 local terms energy: -208.645320 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -38.987 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -772.612960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.612960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.812960 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -169.722 Base-Backbone interact. energy: -3.267 local terms energy: -214.171978 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -32.263 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: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -770.370496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.370496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.570496 (E_RNA) where: Base-Base interactions energy: -427.614 where: short stacking energy: -166.914 Base-Backbone interact. energy: -3.091 local terms energy: -211.865948 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -45.142 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: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -757.737906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.737906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.537906 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -160.982 Base-Backbone interact. energy: -3.107 local terms energy: -206.808096 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -44.970 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -44.484 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -760.057903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.057903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.057903 (E_RNA) where: Base-Base interactions energy: -421.266 where: short stacking energy: -165.637 Base-Backbone interact. energy: -2.999 local terms energy: -209.792622 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -34.383 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -760.409315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.409315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.609315 (E_RNA) where: Base-Base interactions energy: -420.243 where: short stacking energy: -166.214 Base-Backbone interact. energy: -3.036 local terms energy: -209.330740 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: -127.800 (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: 118 Temperature: 1.200000 Total energy: -748.086298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.086298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.286298 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -164.361 Base-Backbone interact. energy: -3.033 local terms energy: -202.654495 where: bonds (distance) C4'-P energy: -42.776 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: -127.800 (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: 118 Temperature: 1.250000 Total energy: -755.694698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.694698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.694698 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -164.155 Base-Backbone interact. energy: -2.994 local terms energy: -211.117117 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -40.692 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -47.797 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -745.951290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.951290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.951290 (E_RNA) where: Base-Base interactions energy: -413.904 where: short stacking energy: -169.633 Base-Backbone interact. energy: -3.634 local terms energy: -202.413444 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -40.846 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -746.216931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.216931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.616931 (E_RNA) where: Base-Base interactions energy: -408.851 where: short stacking energy: -163.957 Base-Backbone interact. energy: -2.699 local terms energy: -205.066128 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -38.736 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -43.695 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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -763.548505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.548505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.548505 (E_RNA) where: Base-Base interactions energy: -419.017 where: short stacking energy: -165.505 Base-Backbone interact. energy: -2.934 local terms energy: -215.597229 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -771.492976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.492976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.692976 (E_RNA) where: Base-Base interactions energy: -425.075 where: short stacking energy: -168.701 Base-Backbone interact. energy: -3.614 local terms energy: -215.003422 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -771.725223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.925223 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -165.865 Base-Backbone interact. energy: -2.279 local terms energy: -218.015853 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -48.510 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: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -762.566614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.566614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.766614 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -164.666 Base-Backbone interact. energy: -3.631 local terms energy: -211.754735 where: bonds (distance) C4'-P energy: -42.607 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: -127.800 (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: 119 Temperature: 1.100000 Total energy: -765.744186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.744186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.744186 (E_RNA) where: Base-Base interactions energy: -423.391 where: short stacking energy: -162.004 Base-Backbone interact. energy: -2.905 local terms energy: -213.449031 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -758.541404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.741404 (E_RNA) where: Base-Base interactions energy: -415.208 where: short stacking energy: -162.957 Base-Backbone interact. energy: -3.172 local terms energy: -212.362275 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -42.398 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -46.510 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: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -756.599400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.599400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.999400 (E_RNA) where: Base-Base interactions energy: -418.300 where: short stacking energy: -160.602 Base-Backbone interact. energy: -3.125 local terms energy: -205.574200 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -40.449 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -46.237 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: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -747.809602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.809602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.809602 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -162.241 Base-Backbone interact. energy: -4.105 local terms energy: -209.101413 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -748.229097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.229097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.429097 (E_RNA) where: Base-Base interactions energy: -417.696 where: short stacking energy: -167.820 Base-Backbone interact. energy: -3.164 local terms energy: -199.568409 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -42.799 flat angles C4'-P-C4' energy: -40.822 flat angles P-C4'-P energy: -32.818 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: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -734.888794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.888794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.088794 (E_RNA) where: Base-Base interactions energy: -408.777 where: short stacking energy: -155.632 Base-Backbone interact. energy: -2.792 local terms energy: -195.520285 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -42.555 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -42.682 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -776.247428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.247428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.447428 (E_RNA) where: Base-Base interactions energy: -429.660 where: short stacking energy: -169.278 Base-Backbone interact. energy: -2.977 local terms energy: -215.810703 where: bonds (distance) C4'-P energy: -46.936 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -43.434 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -45.105 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: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -758.722690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.722690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.722690 (E_RNA) where: Base-Base interactions energy: -415.697 where: short stacking energy: -165.181 Base-Backbone interact. energy: -3.022 local terms energy: -214.003216 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -47.544 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -776.548373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.548373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.748373 (E_RNA) where: Base-Base interactions energy: -428.937 where: short stacking energy: -169.380 Base-Backbone interact. energy: -3.042 local terms energy: -216.768830 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -36.298 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -762.406276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.406276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.406276 (E_RNA) where: Base-Base interactions energy: -417.346 where: short stacking energy: -169.022 Base-Backbone interact. energy: -3.730 local terms energy: -215.330905 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -750.585733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.585733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.985733 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -158.881 Base-Backbone interact. energy: -2.993 local terms energy: -208.130732 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -757.890748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.890748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.090748 (E_RNA) where: Base-Base interactions energy: -419.369 where: short stacking energy: -165.093 Base-Backbone interact. energy: -1.616 local terms energy: -209.105704 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -33.036 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: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -756.181985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.181985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.781985 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -161.134 Base-Backbone interact. energy: -2.476 local terms energy: -214.098131 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -46.998 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: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -742.332115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.332115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.932115 (E_RNA) where: Base-Base interactions energy: -401.015 where: short stacking energy: -150.418 Base-Backbone interact. energy: -3.044 local terms energy: -206.872565 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -41.718 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -742.746065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.746065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.146065 (E_RNA) where: Base-Base interactions energy: -404.123 where: short stacking energy: -163.048 Base-Backbone interact. energy: -2.906 local terms energy: -206.117134 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -43.000 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -739.417131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.417131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817131 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -159.468 Base-Backbone interact. energy: -2.116 local terms energy: -206.567810 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -41.784 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -45.858 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: 1, replica: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -780.897199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.897199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.097199 (E_RNA) where: Base-Base interactions energy: -429.358 where: short stacking energy: -170.647 Base-Backbone interact. energy: -3.215 local terms energy: -220.524776 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -49.330 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: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -761.267759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.267759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.867759 (E_RNA) where: Base-Base interactions energy: -412.310 where: short stacking energy: -157.858 Base-Backbone interact. energy: -2.952 local terms energy: -214.605979 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -42.931 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -762.919728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.919728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.919728 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -172.418 Base-Backbone interact. energy: -1.456 local terms energy: -212.227813 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -43.417 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -750.474288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.474288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.074288 (E_RNA) where: Base-Base interactions energy: -411.663 where: short stacking energy: -158.628 Base-Backbone interact. energy: -3.063 local terms energy: -204.347928 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -44.169 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: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -766.536387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.536387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.936387 (E_RNA) where: Base-Base interactions energy: -426.562 where: short stacking energy: -155.239 Base-Backbone interact. energy: -2.910 local terms energy: -207.464169 where: bonds (distance) C4'-P energy: -45.193 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -41.052 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -761.823978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.823978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.823978 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -166.430 Base-Backbone interact. energy: -2.901 local terms energy: -211.910415 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -762.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.569444 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -170.999 Base-Backbone interact. energy: -4.105 local terms energy: -211.016467 where: bonds (distance) C4'-P energy: -46.279 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -48.062 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: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -745.752301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.752301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352301 (E_RNA) where: Base-Base interactions energy: -404.957 where: short stacking energy: -159.097 Base-Backbone interact. energy: 0.896 local terms energy: -210.291281 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -744.845888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.845888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.045888 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -159.752 Base-Backbone interact. energy: -1.374 local terms energy: -198.389711 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -41.377 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -39.580 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: 10, replica: 4 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -748.230666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.230666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.830666 (E_RNA) where: Base-Base interactions energy: -408.324 where: short stacking energy: -159.005 Base-Backbone interact. energy: -3.139 local terms energy: -205.367913 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -45.907 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: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -768.881647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.881647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.481647 (E_RNA) where: Base-Base interactions energy: -426.503 where: short stacking energy: -165.527 Base-Backbone interact. energy: -2.919 local terms energy: -208.059950 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -44.165 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -770.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242021 (E_RNA) where: Base-Base interactions energy: -423.669 where: short stacking energy: -164.486 Base-Backbone interact. energy: -3.079 local terms energy: -215.494436 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -760.578250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.578250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.978250 (E_RNA) where: Base-Base interactions energy: -417.504 where: short stacking energy: -162.043 Base-Backbone interact. energy: -3.233 local terms energy: -210.241248 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -39.278 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: -129.600 (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: 122 Temperature: 1.050000 Total energy: -759.071567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.071567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.071567 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -173.149 Base-Backbone interact. energy: -3.442 local terms energy: -206.168281 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -758.210142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.210142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.410142 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -160.211 Base-Backbone interact. energy: -3.040 local terms energy: -213.086621 where: bonds (distance) C4'-P energy: -46.800 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.611 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -751.528082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.528082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.928082 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -155.510 Base-Backbone interact. energy: -3.046 local terms energy: -204.345179 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -37.636 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -45.590 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: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -757.825796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.825796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.425796 (E_RNA) where: Base-Base interactions energy: -411.333 where: short stacking energy: -163.423 Base-Backbone interact. energy: -3.993 local terms energy: -211.099692 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -43.880 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: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -745.328565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.328565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.328565 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -159.522 Base-Backbone interact. energy: -2.995 local terms energy: -207.545226 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -40.772 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -746.591784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.591784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.791784 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -163.341 Base-Backbone interact. energy: -3.024 local terms energy: -207.330255 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -42.565 flat angles C4'-P-C4' energy: -40.475 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -46.555 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: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -736.955219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.955219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.155219 (E_RNA) where: Base-Base interactions energy: -407.410 where: short stacking energy: -154.165 Base-Backbone interact. energy: -2.962 local terms energy: -198.783223 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -39.333 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -775.904960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.904960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.104960 (E_RNA) where: Base-Base interactions energy: -426.880 where: short stacking energy: -168.264 Base-Backbone interact. energy: -3.711 local terms energy: -217.514110 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -760.797369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.797369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.597369 (E_RNA) where: Base-Base interactions energy: -413.946 where: short stacking energy: -159.100 Base-Backbone interact. energy: -1.498 local terms energy: -212.153136 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -45.838 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -765.079376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.079376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.279376 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -167.972 Base-Backbone interact. energy: -3.078 local terms energy: -215.273016 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -760.225768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.225768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.825768 (E_RNA) where: Base-Base interactions energy: -417.177 where: short stacking energy: -158.201 Base-Backbone interact. energy: 1.974 local terms energy: -213.622491 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -43.934 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -45.373 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: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -754.759803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.759803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.959803 (E_RNA) where: Base-Base interactions energy: -412.745 where: short stacking energy: -161.774 Base-Backbone interact. energy: -3.053 local terms energy: -211.162068 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -44.193 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -43.943 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -754.313682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.313682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.913682 (E_RNA) where: Base-Base interactions energy: -411.179 where: short stacking energy: -160.277 Base-Backbone interact. energy: -2.823 local terms energy: -208.911138 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -46.933 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: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -748.711432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.711432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.711432 (E_RNA) where: Base-Base interactions energy: -411.140 where: short stacking energy: -154.688 Base-Backbone interact. energy: -2.930 local terms energy: -208.640644 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -741.563231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.563231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.963231 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -152.198 Base-Backbone interact. energy: -3.048 local terms energy: -206.876311 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.656 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -40.030 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: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -744.579787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.579787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.779787 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -162.070 Base-Backbone interact. energy: -3.763 local terms energy: -204.558859 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -43.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -741.363019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.363019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.563019 (E_RNA) where: Base-Base interactions energy: -407.369 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.044 local terms energy: -206.150482 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -37.894 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -48.915 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: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -763.034116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.034116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.634116 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -162.211 Base-Backbone interact. energy: -4.181 local terms energy: -212.089080 where: bonds (distance) C4'-P energy: -45.795 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -44.156 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -46.042 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -773.352048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.352048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.552048 (E_RNA) where: Base-Base interactions energy: -425.435 where: short stacking energy: -170.613 Base-Backbone interact. energy: -2.922 local terms energy: -217.194639 where: bonds (distance) C4'-P energy: -43.594 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -35.289 tors. eta vs tors. theta energy: -47.547 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -768.444330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.444330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.444330 (E_RNA) where: Base-Base interactions energy: -426.555 where: short stacking energy: -166.039 Base-Backbone interact. energy: -2.885 local terms energy: -213.004287 where: bonds (distance) C4'-P energy: -45.986 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -34.659 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: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -760.135682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.135682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.335682 (E_RNA) where: Base-Base interactions energy: -418.244 where: short stacking energy: -165.980 Base-Backbone interact. energy: -3.482 local terms energy: -210.609879 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -755.519475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.519475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.119475 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -155.690 Base-Backbone interact. energy: -2.426 local terms energy: -210.330144 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.474 flat angles P-C4'-P energy: -33.277 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -753.160569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.160569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.560569 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -170.027 Base-Backbone interact. energy: -2.102 local terms energy: -204.867762 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -39.114 flat angles P-C4'-P energy: -32.113 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: 7, replica: 1 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -764.012985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.012985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.212985 (E_RNA) where: Base-Base interactions energy: -421.228 where: short stacking energy: -166.568 Base-Backbone interact. energy: -3.163 local terms energy: -211.821734 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -742.033084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.033084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.033084 (E_RNA) where: Base-Base interactions energy: -405.025 where: short stacking energy: -153.912 Base-Backbone interact. energy: -2.173 local terms energy: -208.835894 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -750.730032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.730032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.730032 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -168.033 Base-Backbone interact. energy: -2.885 local terms energy: -205.080435 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -746.428933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.428933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.628933 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -168.323 Base-Backbone interact. energy: -3.063 local terms energy: -202.806976 where: bonds (distance) C4'-P energy: -41.278 bonds (distance) P-C4' energy: -40.469 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -46.550 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: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -762.048713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.048713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.648713 (E_RNA) where: Base-Base interactions energy: -418.156 where: short stacking energy: -165.167 Base-Backbone interact. energy: -3.050 local terms energy: -209.443336 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -44.637 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -46.024 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: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -763.592519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.592519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.592519 (E_RNA) where: Base-Base interactions energy: -423.326 where: short stacking energy: -168.078 Base-Backbone interact. energy: -2.943 local terms energy: -211.323432 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.757 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -49.169 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -770.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.282359 (E_RNA) where: Base-Base interactions energy: -427.450 where: short stacking energy: -169.182 Base-Backbone interact. energy: -2.972 local terms energy: -211.860493 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.326 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -766.897697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.897697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.297697 (E_RNA) where: Base-Base interactions energy: -418.918 where: short stacking energy: -163.512 Base-Backbone interact. energy: -2.891 local terms energy: -215.489129 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -33.001 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: -129.600 (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: 125 Temperature: 1.100000 Total energy: -764.076242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.076242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.076242 (E_RNA) where: Base-Base interactions energy: -423.761 where: short stacking energy: -168.840 Base-Backbone interact. energy: -3.015 local terms energy: -211.300788 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -752.921856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.921856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.921856 (E_RNA) where: Base-Base interactions energy: -420.913 where: short stacking energy: -165.309 Base-Backbone interact. energy: 1.116 local terms energy: -207.124499 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -45.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -747.738434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.738434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.938434 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -158.654 Base-Backbone interact. energy: -3.181 local terms energy: -206.677752 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -42.357 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: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -751.042099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.042099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.042099 (E_RNA) where: Base-Base interactions energy: -411.389 where: short stacking energy: -158.275 Base-Backbone interact. energy: -3.167 local terms energy: -210.486662 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -750.519308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.519308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.719308 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -161.996 Base-Backbone interact. energy: -2.950 local terms energy: -206.685613 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -733.690192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.690192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.890192 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -153.913 Base-Backbone interact. energy: -2.214 local terms energy: -202.432449 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -43.248 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -767.325391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.325391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.925391 (E_RNA) where: Base-Base interactions energy: -415.445 where: short stacking energy: -162.218 Base-Backbone interact. energy: -6.276 local terms energy: -214.204446 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -48.500 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -765.583057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.583057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.183057 (E_RNA) where: Base-Base interactions energy: -418.967 where: short stacking energy: -154.013 Base-Backbone interact. energy: -3.712 local terms energy: -211.503709 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -46.476 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: 126 Temperature: 1.000000 Total energy: -770.099889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.099889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.299889 (E_RNA) where: Base-Base interactions energy: -428.463 where: short stacking energy: -169.947 Base-Backbone interact. energy: -3.238 local terms energy: -210.598798 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.324 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: -127.800 (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: 126 Temperature: 1.050000 Total energy: -769.453860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.453860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.853860 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -163.620 Base-Backbone interact. energy: -2.961 local terms energy: -210.717690 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -44.770 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -44.404 Dist. restrs. and SS energy: -129.600 (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: 126 Temperature: 1.100000 Total energy: -758.952215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.952215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.152215 (E_RNA) where: Base-Base interactions energy: -416.821 where: short stacking energy: -161.356 Base-Backbone interact. energy: -3.777 local terms energy: -210.554226 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -31.365 tors. eta vs tors. theta energy: -48.077 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: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -756.714200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.714200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.114200 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -164.382 Base-Backbone interact. energy: -3.146 local terms energy: -203.064267 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -37.761 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: -129.600 (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: 126 Temperature: 1.200000 Total energy: -741.734786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.734786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.334786 (E_RNA) where: Base-Base interactions energy: -396.976 where: short stacking energy: -154.913 Base-Backbone interact. energy: -2.926 local terms energy: -210.432757 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -33.880 tors. eta vs tors. theta energy: -43.618 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: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -744.714641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.714641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.914641 (E_RNA) where: Base-Base interactions energy: -413.785 where: short stacking energy: -159.076 Base-Backbone interact. energy: -2.956 local terms energy: -200.174277 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -743.830685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.830685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.030685 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -160.202 Base-Backbone interact. energy: -2.998 local terms energy: -198.939890 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -30.549 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: -127.800 (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: 126 Temperature: 1.350000 Total energy: -745.400227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.400227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.400227 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -158.115 Base-Backbone interact. energy: -3.062 local terms energy: -207.562558 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -29.046 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: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -768.506293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.506293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.106293 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -162.385 Base-Backbone interact. energy: -4.499 local terms energy: -215.943480 where: bonds (distance) C4'-P energy: -46.576 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -44.551 flat angles P-C4'-P energy: -34.510 tors. eta vs tors. theta energy: -46.544 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: 2, replica: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -767.507152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.507152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.707152 (E_RNA) where: Base-Base interactions energy: -427.767 where: short stacking energy: -169.746 Base-Backbone interact. energy: -3.003 local terms energy: -208.937189 where: bonds (distance) C4'-P energy: -44.023 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -756.916957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.916957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.516957 (E_RNA) where: Base-Base interactions energy: -412.246 where: short stacking energy: -160.098 Base-Backbone interact. energy: -3.115 local terms energy: -210.156241 where: bonds (distance) C4'-P energy: -44.080 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -759.813763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.813763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.213763 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -164.254 Base-Backbone interact. energy: -3.054 local terms energy: -209.859545 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -31.328 tors. eta vs tors. theta energy: -46.472 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: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -755.134962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.134962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.534962 (E_RNA) where: Base-Base interactions energy: -413.092 where: short stacking energy: -159.287 Base-Backbone interact. energy: -3.048 local terms energy: -209.395166 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -45.349 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: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -750.738102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.738102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.138102 (E_RNA) where: Base-Base interactions energy: -410.758 where: short stacking energy: -160.392 Base-Backbone interact. energy: -2.832 local terms energy: -207.548171 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -42.067 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -45.950 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: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -751.905073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.905073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.105073 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -166.216 Base-Backbone interact. energy: -3.458 local terms energy: -207.289761 where: bonds (distance) C4'-P energy: -45.451 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -31.406 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: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -746.373672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.373672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.573672 (E_RNA) where: Base-Base interactions energy: -400.305 where: short stacking energy: -159.019 Base-Backbone interact. energy: -3.103 local terms energy: -215.166377 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.547 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: -127.800 (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: 127 Temperature: 1.300000 Total energy: -750.621458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.621458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.821458 (E_RNA) where: Base-Base interactions energy: -414.643 where: short stacking energy: -159.996 Base-Backbone interact. energy: -3.010 local terms energy: -205.167602 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -741.746169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.746169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.946169 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -157.557 Base-Backbone interact. energy: -2.990 local terms energy: -205.759786 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -776.626601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.626601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.826601 (E_RNA) where: Base-Base interactions energy: -429.760 where: short stacking energy: -171.261 Base-Backbone interact. energy: -2.995 local terms energy: -216.071544 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -35.800 tors. eta vs tors. theta energy: -45.775 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: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -765.799124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.799124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.599124 (E_RNA) where: Base-Base interactions energy: -420.798 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.038 local terms energy: -211.762482 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -763.510159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.510159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.110159 (E_RNA) where: Base-Base interactions energy: -415.607 where: short stacking energy: -163.513 Base-Backbone interact. energy: -3.248 local terms energy: -213.255207 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -42.513 flat angles P-C4'-P energy: -35.343 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: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -753.369439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.369439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169439 (E_RNA) where: Base-Base interactions energy: -407.457 where: short stacking energy: -158.903 Base-Backbone interact. energy: -3.053 local terms energy: -209.659576 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -44.982 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: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -755.240997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.240997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.440997 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -165.918 Base-Backbone interact. energy: -2.904 local terms energy: -211.588328 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -756.761736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.761736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.961736 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -161.823 Base-Backbone interact. energy: -2.941 local terms energy: -208.297962 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -752.323610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.323610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.523610 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -163.681 Base-Backbone interact. energy: -3.629 local terms energy: -208.392809 where: bonds (distance) C4'-P energy: -39.857 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -743.514453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.514453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.714453 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -160.001 Base-Backbone interact. energy: -3.239 local terms energy: -206.280448 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -40.775 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -737.615985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.615985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.215985 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -153.803 Base-Backbone interact. energy: -3.546 local terms energy: -204.912217 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -41.720 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -734.412598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.412598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.412598 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -150.756 Base-Backbone interact. energy: -2.770 local terms energy: -198.491405 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -771.630733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.630733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.830733 (E_RNA) where: Base-Base interactions energy: -426.916 where: short stacking energy: -166.582 Base-Backbone interact. energy: -2.992 local terms energy: -213.922623 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.302 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -45.547 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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -766.621594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.621594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.221594 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -170.579 Base-Backbone interact. energy: -5.004 local terms energy: -211.098913 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -34.724 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -766.330853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.330853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.730853 (E_RNA) where: Base-Base interactions energy: -421.928 where: short stacking energy: -160.379 Base-Backbone interact. energy: -2.898 local terms energy: -211.904947 where: bonds (distance) C4'-P energy: -45.640 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -45.267 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -44.395 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: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -759.252746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.252746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.652746 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -157.969 Base-Backbone interact. energy: -4.239 local terms energy: -210.263312 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: -129.600 (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: 129 Temperature: 1.100000 Total energy: -744.602361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.602361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.802361 (E_RNA) where: Base-Base interactions energy: -402.972 where: short stacking energy: -156.140 Base-Backbone interact. energy: -3.013 local terms energy: -210.817430 where: bonds (distance) C4'-P energy: -46.998 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -39.945 flat angles P-C4'-P energy: -32.493 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: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -762.716341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.716341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.916341 (E_RNA) where: Base-Base interactions energy: -418.971 where: short stacking energy: -164.020 Base-Backbone interact. energy: -3.592 local terms energy: -212.352851 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -32.955 tors. eta vs tors. theta energy: -45.105 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: 7, replica: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -751.504895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.504895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.704895 (E_RNA) where: Base-Base interactions energy: -417.089 where: short stacking energy: -169.817 Base-Backbone interact. energy: -3.079 local terms energy: -203.537140 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -39.849 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -737.916382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.916382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.516382 (E_RNA) where: Base-Base interactions energy: -400.227 where: short stacking energy: -155.518 Base-Backbone interact. energy: -3.929 local terms energy: -202.360151 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -26.248 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: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -746.821171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.821171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.821171 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -164.060 Base-Backbone interact. energy: -3.028 local terms energy: -197.465852 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -41.828 flat angles C4'-P-C4' energy: -37.819 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -729.751002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.751002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.551002 (E_RNA) where: Base-Base interactions energy: -392.577 where: short stacking energy: -145.955 Base-Backbone interact. energy: -3.658 local terms energy: -200.315717 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -41.580 flat angles P-C4'-P energy: -32.181 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -770.302922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.302922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.502922 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -168.138 Base-Backbone interact. energy: -2.943 local terms energy: -213.696350 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -42.151 flat angles P-C4'-P energy: -36.099 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -767.375664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.375664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.175664 (E_RNA) where: Base-Base interactions energy: -417.641 where: short stacking energy: -166.451 Base-Backbone interact. energy: -4.031 local terms energy: -212.503549 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -760.137817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.137817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.737817 (E_RNA) where: Base-Base interactions energy: -417.137 where: short stacking energy: -159.499 Base-Backbone interact. energy: -3.120 local terms energy: -208.480662 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.533 flat angles C4'-P-C4' energy: -42.978 flat angles P-C4'-P energy: -33.079 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -759.719873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.719873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.319873 (E_RNA) where: Base-Base interactions energy: -419.307 where: short stacking energy: -158.367 Base-Backbone interact. energy: -2.664 local terms energy: -206.349307 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -761.529632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.529632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.729632 (E_RNA) where: Base-Base interactions energy: -422.688 where: short stacking energy: -164.120 Base-Backbone interact. energy: -2.330 local terms energy: -208.711904 where: bonds (distance) C4'-P energy: -47.248 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -38.229 flat angles P-C4'-P energy: -34.944 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: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -751.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.742803 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -161.574 Base-Backbone interact. energy: -2.091 local terms energy: -208.022559 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -30.671 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -746.112446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.112446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.912446 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -154.096 Base-Backbone interact. energy: -3.754 local terms energy: -205.458833 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -45.492 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: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -738.217757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.417757 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -160.101 Base-Backbone interact. energy: -1.806 local terms energy: -201.838451 where: bonds (distance) C4'-P energy: -45.385 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.205 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -42.711 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -738.324899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.324899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.324899 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -156.660 Base-Backbone interact. energy: -3.642 local terms energy: -210.971332 where: bonds (distance) C4'-P energy: -43.212 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.940 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -745.448838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.448838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.048838 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -152.956 Base-Backbone interact. energy: -4.035 local terms energy: -201.874855 where: bonds (distance) C4'-P energy: -41.310 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -43.349 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -772.886300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.886300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.086300 (E_RNA) where: Base-Base interactions energy: -427.151 where: short stacking energy: -169.751 Base-Backbone interact. energy: -2.204 local terms energy: -215.731987 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.664 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -772.396181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.396181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.796181 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -166.588 Base-Backbone interact. energy: -3.597 local terms energy: -212.917317 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -34.349 tors. eta vs tors. theta energy: -46.562 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: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -762.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.258006 (E_RNA) where: Base-Base interactions energy: -416.323 where: short stacking energy: -164.131 Base-Backbone interact. energy: -3.142 local terms energy: -209.792861 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -28.313 tors. eta vs tors. theta energy: -46.719 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: 4, replica: 5 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -768.761261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.761261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.961261 (E_RNA) where: Base-Base interactions energy: -429.500 where: short stacking energy: -169.087 Base-Backbone interact. energy: -3.438 local terms energy: -208.023045 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -31.166 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -754.013016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.013016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.613016 (E_RNA) where: Base-Base interactions energy: -406.081 where: short stacking energy: -158.239 Base-Backbone interact. energy: -4.381 local terms energy: -212.150374 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -46.074 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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -750.322403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.322403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.122403 (E_RNA) where: Base-Base interactions energy: -418.925 where: short stacking energy: -158.638 Base-Backbone interact. energy: -3.236 local terms energy: -194.960693 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -39.738 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -750.232063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.232063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.832063 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -157.006 Base-Backbone interact. energy: -4.134 local terms energy: -205.208035 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -743.538399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.538399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.138399 (E_RNA) where: Base-Base interactions energy: -407.111 where: short stacking energy: -153.718 Base-Backbone interact. energy: -2.508 local terms energy: -202.518684 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -30.926 tors. eta vs tors. theta energy: -45.999 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: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -750.518186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.518186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.718186 (E_RNA) where: Base-Base interactions energy: -409.798 where: short stacking energy: -160.225 Base-Backbone interact. energy: -2.973 local terms energy: -209.946602 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -35.212 tors. eta vs tors. theta energy: -43.726 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: 10, replica: 10 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -728.044247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.044247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244247 (E_RNA) where: Base-Base interactions energy: -396.106 where: short stacking energy: -155.314 Base-Backbone interact. energy: -3.034 local terms energy: -201.103864 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -42.840 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -770.897247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.897247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.097247 (E_RNA) where: Base-Base interactions energy: -426.714 where: short stacking energy: -166.189 Base-Backbone interact. energy: -2.915 local terms energy: -213.468313 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -48.246 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -769.186434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.186434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.386434 (E_RNA) where: Base-Base interactions energy: -427.670 where: short stacking energy: -169.835 Base-Backbone interact. energy: -2.894 local terms energy: -210.822466 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -39.373 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -767.150816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.150816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.550816 (E_RNA) where: Base-Base interactions energy: -422.016 where: short stacking energy: -166.708 Base-Backbone interact. energy: -3.182 local terms energy: -212.352713 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -44.363 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -760.686896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.686896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.686896 (E_RNA) where: Base-Base interactions energy: -421.651 where: short stacking energy: -165.809 Base-Backbone interact. energy: -2.961 local terms energy: -210.075383 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -752.023825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.623825 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -162.440 Base-Backbone interact. energy: -2.760 local terms energy: -201.961437 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -45.791 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -750.520708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.520708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.120708 (E_RNA) where: Base-Base interactions energy: -406.341 where: short stacking energy: -158.581 Base-Backbone interact. energy: -4.367 local terms energy: -208.412348 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -41.312 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -44.629 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -751.678523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.678523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.478523 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -154.921 Base-Backbone interact. energy: -3.296 local terms energy: -209.949746 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -32.671 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -744.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.823162 (E_RNA) where: Base-Base interactions energy: -401.595 where: short stacking energy: -153.406 Base-Backbone interact. energy: -3.019 local terms energy: -206.209459 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -30.160 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: 9, replica: 10 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -746.435738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.435738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.635738 (E_RNA) where: Base-Base interactions energy: -410.914 where: short stacking energy: -160.684 Base-Backbone interact. energy: -3.252 local terms energy: -204.469755 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -47.958 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: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -756.506723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.506723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.706723 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -157.638 Base-Backbone interact. energy: -3.151 local terms energy: -208.432692 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -772.448207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.448207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.648207 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -170.863 Base-Backbone interact. energy: -3.328 local terms energy: -214.242504 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -39.855 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -49.076 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -768.720607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.720607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.920607 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -166.066 Base-Backbone interact. energy: -2.957 local terms energy: -213.693331 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -36.442 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: -127.800 (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: 133 Temperature: 1.000000 Total energy: -763.837714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.837714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.037714 (E_RNA) where: Base-Base interactions energy: -418.962 where: short stacking energy: -166.368 Base-Backbone interact. energy: -2.935 local terms energy: -214.140080 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -32.945 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -765.688935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.688935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.488935 (E_RNA) where: Base-Base interactions energy: -414.527 where: short stacking energy: -162.135 Base-Backbone interact. energy: -3.589 local terms energy: -214.373040 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -755.791622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.791622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.791622 (E_RNA) where: Base-Base interactions energy: -420.624 where: short stacking energy: -165.337 Base-Backbone interact. energy: -2.921 local terms energy: -206.246720 where: bonds (distance) C4'-P energy: -42.848 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -757.407835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.407835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.207835 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -164.145 Base-Backbone interact. energy: -3.542 local terms energy: -210.827043 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -41.678 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -743.145184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.145184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.145184 (E_RNA) where: Base-Base interactions energy: -402.721 where: short stacking energy: -157.128 Base-Backbone interact. energy: -2.988 local terms energy: -211.437049 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -33.964 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -743.431238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.831238 (E_RNA) where: Base-Base interactions energy: -406.067 where: short stacking energy: -155.827 Base-Backbone interact. energy: -3.162 local terms energy: -204.602263 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -43.340 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: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -743.274557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.274557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.674557 (E_RNA) where: Base-Base interactions energy: -405.752 where: short stacking energy: -152.331 Base-Backbone interact. energy: -2.799 local terms energy: -205.123800 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -41.430 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: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -747.404445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.404445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.604445 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -149.216 Base-Backbone interact. energy: -2.941 local terms energy: -216.200692 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -777.127376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.127376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.327376 (E_RNA) where: Base-Base interactions energy: -432.002 where: short stacking energy: -172.340 Base-Backbone interact. energy: -3.200 local terms energy: -214.125289 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.050 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -46.114 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -770.034398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.034398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.034398 (E_RNA) where: Base-Base interactions energy: -426.412 where: short stacking energy: -166.819 Base-Backbone interact. energy: -3.866 local terms energy: -213.756382 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -766.539784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.539784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.739784 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -170.106 Base-Backbone interact. energy: -2.991 local terms energy: -210.396247 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -46.978 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -766.674578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.674578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.274578 (E_RNA) where: Base-Base interactions energy: -415.492 where: short stacking energy: -160.901 Base-Backbone interact. energy: -3.012 local terms energy: -216.771009 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -44.987 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -750.978210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.978210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.578210 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -158.812 Base-Backbone interact. energy: -2.529 local terms energy: -203.725024 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -45.478 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -753.868043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.868043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.268043 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -163.411 Base-Backbone interact. energy: -2.926 local terms energy: -212.236268 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -47.416 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -756.003656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.003656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.203656 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -167.340 Base-Backbone interact. energy: -2.794 local terms energy: -212.622087 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -47.482 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: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -728.624380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.624380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.824380 (E_RNA) where: Base-Base interactions energy: -391.687 where: short stacking energy: -150.172 Base-Backbone interact. energy: -3.783 local terms energy: -205.355152 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -40.759 flat angles P-C4'-P energy: -30.716 tors. eta vs tors. theta energy: -44.449 Dist. restrs. and SS energy: -127.800 (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: 134 Temperature: 1.300000 Total energy: -743.755819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.755819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.555819 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -156.115 Base-Backbone interact. energy: -3.141 local terms energy: -205.276273 where: bonds (distance) C4'-P energy: -42.743 bonds (distance) P-C4' energy: -39.536 flat angles C4'-P-C4' energy: -42.889 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -48.731 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -739.825296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.825296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.225296 (E_RNA) where: Base-Base interactions energy: -405.490 where: short stacking energy: -157.392 Base-Backbone interact. energy: -3.575 local terms energy: -201.160799 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -43.843 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -774.013389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.013389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.213389 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -167.696 Base-Backbone interact. energy: -3.358 local terms energy: -218.737135 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -44.049 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -35.669 tors. eta vs tors. theta energy: -49.435 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -766.019461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.019461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.219461 (E_RNA) where: Base-Base interactions energy: -421.853 where: short stacking energy: -165.218 Base-Backbone interact. energy: -2.360 local terms energy: -214.006798 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -45.004 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: 3, replica: 2 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -764.297291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.297291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.497291 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -159.514 Base-Backbone interact. energy: -3.109 local terms energy: -214.332504 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -766.504214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.704214 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -167.668 Base-Backbone interact. energy: -3.073 local terms energy: -215.085456 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -44.735 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -738.104051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.104051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.104051 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -158.458 Base-Backbone interact. energy: -2.906 local terms energy: -209.845356 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -32.067 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -741.083892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.083892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.283892 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -158.787 Base-Backbone interact. energy: -3.267 local terms energy: -206.566331 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -32.111 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -752.210554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.210554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.410554 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -160.928 Base-Backbone interact. energy: -3.225 local terms energy: -209.245867 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -31.373 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -745.026051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.026051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.826051 (E_RNA) where: Base-Base interactions energy: -411.727 where: short stacking energy: -164.730 Base-Backbone interact. energy: -2.285 local terms energy: -206.813401 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -42.792 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -747.368673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.368673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.568673 (E_RNA) where: Base-Base interactions energy: -411.798 where: short stacking energy: -164.832 Base-Backbone interact. energy: -2.627 local terms energy: -205.143341 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -28.222 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -741.539631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.539631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.539631 (E_RNA) where: Base-Base interactions energy: -410.361 where: short stacking energy: -161.369 Base-Backbone interact. energy: -2.909 local terms energy: -202.268680 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -46.547 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -770.830552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.830552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.230552 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -168.319 Base-Backbone interact. energy: -2.920 local terms energy: -214.497046 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.185 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -44.784 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -771.853081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.853081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.053081 (E_RNA) where: Base-Base interactions energy: -431.068 where: short stacking energy: -173.414 Base-Backbone interact. energy: -2.910 local terms energy: -210.075111 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: -127.800 (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: 136 Temperature: 1.000000 Total energy: -768.376861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.376861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.576861 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -167.035 Base-Backbone interact. energy: -2.614 local terms energy: -211.409764 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -762.186433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.186433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.386433 (E_RNA) where: Base-Base interactions energy: -424.647 where: short stacking energy: -169.101 Base-Backbone interact. energy: -3.058 local terms energy: -206.680931 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -38.845 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -751.614718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.614718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.814718 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -169.613 Base-Backbone interact. energy: -3.033 local terms energy: -210.065385 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -744.026735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.026735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.226735 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -156.273 Base-Backbone interact. energy: -2.949 local terms energy: -203.599613 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -39.925 flat angles P-C4'-P energy: -32.234 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: -127.800 (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: 136 Temperature: 1.200000 Total energy: -754.350279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.350279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.950279 (E_RNA) where: Base-Base interactions energy: -406.023 where: short stacking energy: -153.870 Base-Backbone interact. energy: -3.956 local terms energy: -212.971444 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -43.120 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -752.485932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.485932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.085932 (E_RNA) where: Base-Base interactions energy: -403.688 where: short stacking energy: -159.553 Base-Backbone interact. energy: -3.382 local terms energy: -214.016287 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -47.335 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: 9, replica: 7 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -741.934455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.934455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334455 (E_RNA) where: Base-Base interactions energy: -400.763 where: short stacking energy: -152.062 Base-Backbone interact. energy: -3.013 local terms energy: -208.558584 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -42.596 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -742.121902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.121902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.121902 (E_RNA) where: Base-Base interactions energy: -400.537 where: short stacking energy: -160.863 Base-Backbone interact. energy: -2.994 local terms energy: -212.590975 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -42.453 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -774.676546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.676546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.876546 (E_RNA) where: Base-Base interactions energy: -432.188 where: short stacking energy: -170.257 Base-Backbone interact. energy: -2.689 local terms energy: -211.999727 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -43.968 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -44.934 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -768.872704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.872704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.272704 (E_RNA) where: Base-Base interactions energy: -424.967 where: short stacking energy: -168.418 Base-Backbone interact. energy: -2.600 local terms energy: -211.705236 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -45.916 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -45.237 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: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -770.427899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.427899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.627899 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -172.141 Base-Backbone interact. energy: -3.112 local terms energy: -210.544573 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -47.546 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -769.212761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.212761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.612761 (E_RNA) where: Base-Base interactions energy: -423.554 where: short stacking energy: -166.949 Base-Backbone interact. energy: -3.213 local terms energy: -212.846131 where: bonds (distance) C4'-P energy: -47.132 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -42.906 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -45.954 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: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -758.259488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.259488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.459488 (E_RNA) where: Base-Base interactions energy: -413.685 where: short stacking energy: -160.521 Base-Backbone interact. energy: -3.161 local terms energy: -213.613838 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -44.243 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -45.601 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -750.071991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.071991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.471991 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -167.223 Base-Backbone interact. energy: -2.920 local terms energy: -205.166236 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -741.740468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.740468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.940468 (E_RNA) where: Base-Base interactions energy: -406.866 where: short stacking energy: -151.714 Base-Backbone interact. energy: -3.104 local terms energy: -203.970215 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -30.633 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: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -762.959129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.959129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.159129 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -164.785 Base-Backbone interact. energy: -2.701 local terms energy: -216.423501 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -35.309 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: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -745.554188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.554188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.554188 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -161.046 Base-Backbone interact. energy: -2.976 local terms energy: -206.762878 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -33.947 tors. eta vs tors. theta energy: -42.318 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: 10, replica: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -743.022177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.022177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.422177 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -155.859 Base-Backbone interact. energy: -3.148 local terms energy: -205.540567 where: bonds (distance) C4'-P energy: -45.147 bonds (distance) P-C4' energy: -43.043 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -45.430 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: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -771.243540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.243540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.443540 (E_RNA) where: Base-Base interactions energy: -429.780 where: short stacking energy: -168.493 Base-Backbone interact. energy: -3.131 local terms energy: -210.532526 where: bonds (distance) C4'-P energy: -46.904 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -42.431 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -45.898 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: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -772.556393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.556393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.756393 (E_RNA) where: Base-Base interactions energy: -425.917 where: short stacking energy: -167.599 Base-Backbone interact. energy: -3.072 local terms energy: -215.767328 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -35.556 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: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -772.161166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.161166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.361166 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -170.339 Base-Backbone interact. energy: -2.977 local terms energy: -215.017063 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -48.420 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: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -762.893578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.893578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.893578 (E_RNA) where: Base-Base interactions energy: -423.139 where: short stacking energy: -164.071 Base-Backbone interact. energy: -3.411 local terms energy: -210.342749 where: bonds (distance) C4'-P energy: -46.311 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -747.542193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.542193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.142193 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -160.733 Base-Backbone interact. energy: -3.066 local terms energy: -198.163408 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -41.460 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -747.996721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.996721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.196721 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -150.935 Base-Backbone interact. energy: -2.801 local terms energy: -206.090986 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -37.998 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -46.840 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -750.001112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.001112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.001112 (E_RNA) where: Base-Base interactions energy: -411.442 where: short stacking energy: -167.511 Base-Backbone interact. energy: -3.601 local terms energy: -208.958943 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -750.262412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.262412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.262412 (E_RNA) where: Base-Base interactions energy: -414.164 where: short stacking energy: -170.420 Base-Backbone interact. energy: -2.452 local terms energy: -207.646009 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -753.649799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.649799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.849799 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -164.199 Base-Backbone interact. energy: -2.945 local terms energy: -206.403701 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -41.171 flat angles C4'-P-C4' energy: -41.051 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -45.422 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: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -734.655143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.655143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.255143 (E_RNA) where: Base-Base interactions energy: -395.712 where: short stacking energy: -149.253 Base-Backbone interact. energy: -3.894 local terms energy: -203.649176 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -42.673 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -774.544342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.544342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.744342 (E_RNA) where: Base-Base interactions energy: -427.685 where: short stacking energy: -168.559 Base-Backbone interact. energy: -3.505 local terms energy: -215.553996 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: -127.800 (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: 139 Temperature: 0.950000 Total energy: -770.929730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.929730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.729730 (E_RNA) where: Base-Base interactions energy: -424.595 where: short stacking energy: -167.684 Base-Backbone interact. energy: -2.916 local terms energy: -210.219224 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -44.607 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -44.985 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -771.795820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.995820 (E_RNA) where: Base-Base interactions energy: -429.057 where: short stacking energy: -169.204 Base-Backbone interact. energy: -1.981 local terms energy: -212.957471 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -127.800 (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: 139 Temperature: 1.050000 Total energy: -761.625827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.625827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.825827 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -162.563 Base-Backbone interact. energy: -3.174 local terms energy: -213.403913 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -43.179 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -762.010896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.010896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.010896 (E_RNA) where: Base-Base interactions energy: -429.133 where: short stacking energy: -169.662 Base-Backbone interact. energy: -3.036 local terms energy: -203.842337 where: bonds (distance) C4'-P energy: -42.016 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -44.634 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -759.220267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.220267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.420267 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -157.671 Base-Backbone interact. energy: -3.953 local terms energy: -214.077765 where: bonds (distance) C4'-P energy: -45.152 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -750.742192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.742192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.942192 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -155.469 Base-Backbone interact. energy: -2.993 local terms energy: -211.999372 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -46.523 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: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -749.894797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.894797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.094797 (E_RNA) where: Base-Base interactions energy: -411.788 where: short stacking energy: -159.649 Base-Backbone interact. energy: -2.972 local terms energy: -207.334407 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -46.732 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -744.194129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.194129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.394129 (E_RNA) where: Base-Base interactions energy: -405.932 where: short stacking energy: -161.848 Base-Backbone interact. energy: -3.026 local terms energy: -207.435957 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -40.719 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -44.518 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -751.835907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.835907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.435907 (E_RNA) where: Base-Base interactions energy: -409.224 where: short stacking energy: -159.412 Base-Backbone interact. energy: -2.634 local terms energy: -208.578431 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -41.463 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -47.177 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: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -778.537364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.537364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.337364 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -167.606 Base-Backbone interact. energy: -2.902 local terms energy: -211.809425 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -34.068 tors. eta vs tors. theta energy: -43.107 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -777.222552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.222552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.422552 (E_RNA) where: Base-Base interactions energy: -429.226 where: short stacking energy: -169.962 Base-Backbone interact. energy: -2.927 local terms energy: -217.269719 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -35.239 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -768.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.614253 (E_RNA) where: Base-Base interactions energy: -427.026 where: short stacking energy: -168.554 Base-Backbone interact. energy: -3.009 local terms energy: -210.579222 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -42.370 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -127.800 (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: 140 Temperature: 1.050000 Total energy: -765.388639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.388639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.588639 (E_RNA) where: Base-Base interactions energy: -425.451 where: short stacking energy: -163.203 Base-Backbone interact. energy: -2.985 local terms energy: -209.152498 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -39.668 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -762.020311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.020311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.220311 (E_RNA) where: Base-Base interactions energy: -420.057 where: short stacking energy: -167.465 Base-Backbone interact. energy: -3.012 local terms energy: -211.151349 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -42.512 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -758.475807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.475807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.475807 (E_RNA) where: Base-Base interactions energy: -422.593 where: short stacking energy: -165.512 Base-Backbone interact. energy: -2.981 local terms energy: -206.902161 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -40.812 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -740.830822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.830822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.830822 (E_RNA) where: Base-Base interactions energy: -407.576 where: short stacking energy: -150.908 Base-Backbone interact. energy: -3.989 local terms energy: -203.265849 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -40.821 flat angles P-C4'-P energy: -32.744 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -741.968957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.968957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.968957 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -154.822 Base-Backbone interact. energy: -4.028 local terms energy: -209.090293 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -746.647925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.647925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.447925 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -158.265 Base-Backbone interact. energy: -2.965 local terms energy: -205.510373 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -743.801050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.801050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.201050 (E_RNA) where: Base-Base interactions energy: -408.835 where: short stacking energy: -165.700 Base-Backbone interact. energy: -3.213 local terms energy: -202.153315 where: bonds (distance) C4'-P energy: -41.153 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.559 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: -129.600 (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: 141 Temperature: 0.900000 Total energy: -770.439629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.439629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.639629 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -161.408 Base-Backbone interact. energy: -3.653 local terms energy: -215.711697 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -42.898 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -772.769749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.769749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.969749 (E_RNA) where: Base-Base interactions energy: -429.475 where: short stacking energy: -170.586 Base-Backbone interact. energy: -2.735 local terms energy: -212.759702 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -47.784 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -767.946973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.946973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.146973 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -165.589 Base-Backbone interact. energy: -3.964 local terms energy: -213.561343 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -42.130 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -764.779839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.779839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.979839 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -163.034 Base-Backbone interact. energy: -2.930 local terms energy: -213.854706 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -42.539 flat angles C4'-P-C4' energy: -42.694 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -46.001 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: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -759.918145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.918145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.118145 (E_RNA) where: Base-Base interactions energy: -422.208 where: short stacking energy: -166.777 Base-Backbone interact. energy: -3.137 local terms energy: -206.772925 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -739.940529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.940529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.140529 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -154.228 Base-Backbone interact. energy: -3.091 local terms energy: -211.463590 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -44.387 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -44.096 Dist. restrs. and SS energy: -127.800 (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: 141 Temperature: 1.200000 Total energy: -749.611612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.611612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.811612 (E_RNA) where: Base-Base interactions energy: -411.580 where: short stacking energy: -157.698 Base-Backbone interact. energy: -3.557 local terms energy: -206.675029 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -38.153 flat angles P-C4'-P energy: -34.245 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -749.598352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.598352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.198352 (E_RNA) where: Base-Base interactions energy: -410.353 where: short stacking energy: -161.032 Base-Backbone interact. energy: -4.389 local terms energy: -203.457108 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -33.354 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: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -735.704903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.704903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.704903 (E_RNA) where: Base-Base interactions energy: -406.535 where: short stacking energy: -164.986 Base-Backbone interact. energy: -2.242 local terms energy: -200.928026 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -42.629 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -737.317212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.317212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.517212 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -150.419 Base-Backbone interact. energy: -2.117 local terms energy: -199.867531 where: bonds (distance) C4'-P energy: -48.084 bonds (distance) P-C4' energy: -38.650 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -774.013083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.013083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.213083 (E_RNA) where: Base-Base interactions energy: -427.336 where: short stacking energy: -169.212 Base-Backbone interact. energy: -3.452 local terms energy: -215.425291 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -772.582799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.582799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.782799 (E_RNA) where: Base-Base interactions energy: -428.345 where: short stacking energy: -164.098 Base-Backbone interact. energy: -3.638 local terms energy: -212.800151 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -48.378 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: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -769.289516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.289516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.489516 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -166.430 Base-Backbone interact. energy: -2.920 local terms energy: -214.930371 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -43.409 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -34.698 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -758.914389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.914389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.114389 (E_RNA) where: Base-Base interactions energy: -421.972 where: short stacking energy: -164.448 Base-Backbone interact. energy: -2.949 local terms energy: -206.193375 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -758.933567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.933567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.533567 (E_RNA) where: Base-Base interactions energy: -418.075 where: short stacking energy: -163.049 Base-Backbone interact. energy: -2.993 local terms energy: -206.465649 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -46.295 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: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -761.113954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.113954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.313954 (E_RNA) where: Base-Base interactions energy: -424.201 where: short stacking energy: -164.499 Base-Backbone interact. energy: -3.056 local terms energy: -206.057839 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -44.105 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: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -759.477644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.477644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.077644 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -164.510 Base-Backbone interact. energy: -2.978 local terms energy: -209.106224 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -29.818 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: 8, replica: 4 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -752.422884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.422884 (E_RNA) where: Base-Base interactions energy: -417.944 where: short stacking energy: -164.965 Base-Backbone interact. energy: -3.546 local terms energy: -204.932440 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.107 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -741.428640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.628640 (E_RNA) where: Base-Base interactions energy: -401.423 where: short stacking energy: -150.449 Base-Backbone interact. energy: -3.444 local terms energy: -208.761794 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -34.337 tors. eta vs tors. theta energy: -42.303 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: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -744.781871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.781871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.981871 (E_RNA) where: Base-Base interactions energy: -411.790 where: short stacking energy: -162.410 Base-Backbone interact. energy: -2.788 local terms energy: -202.403998 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -40.940 flat angles C4'-P-C4' energy: -44.185 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -775.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.067256 (E_RNA) where: Base-Base interactions energy: -425.879 where: short stacking energy: -168.338 Base-Backbone interact. energy: -3.569 local terms energy: -218.619009 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -45.878 flat angles P-C4'-P energy: -34.503 tors. eta vs tors. theta energy: -49.339 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: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -769.542369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.542369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.742369 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -168.614 Base-Backbone interact. energy: -3.134 local terms energy: -214.157578 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -35.621 tors. eta vs tors. theta energy: -46.518 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -772.806257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.806257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.006257 (E_RNA) where: Base-Base interactions energy: -422.778 where: short stacking energy: -167.616 Base-Backbone interact. energy: -2.847 local terms energy: -219.381819 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -761.214943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.214943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.414943 (E_RNA) where: Base-Base interactions energy: -417.201 where: short stacking energy: -165.927 Base-Backbone interact. energy: -2.952 local terms energy: -213.261611 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -40.930 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -46.851 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -767.678805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.678805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.878805 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -163.804 Base-Backbone interact. energy: -2.928 local terms energy: -214.890293 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -44.317 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -747.832689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.832689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.632689 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -156.903 Base-Backbone interact. energy: -3.115 local terms energy: -210.394743 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -41.261 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -753.965652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.965652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.165652 (E_RNA) where: Base-Base interactions energy: -418.538 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.700 local terms energy: -206.927276 where: bonds (distance) C4'-P energy: -43.451 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -42.411 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -45.372 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: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -756.678494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.678494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.678494 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -162.686 Base-Backbone interact. energy: -3.000 local terms energy: -210.197839 where: bonds (distance) C4'-P energy: -42.846 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -45.109 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -730.633933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.633933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.833933 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -148.359 Base-Backbone interact. energy: -2.926 local terms energy: -202.127946 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -32.380 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -723.947120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.947120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.947120 (E_RNA) where: Base-Base interactions energy: -389.636 where: short stacking energy: -150.449 Base-Backbone interact. energy: -3.093 local terms energy: -205.217760 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -31.146 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -775.049726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.049726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.249726 (E_RNA) where: Base-Base interactions energy: -425.011 where: short stacking energy: -166.967 Base-Backbone interact. energy: -3.239 local terms energy: -218.999931 where: bonds (distance) C4'-P energy: -44.297 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -770.222018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.222018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.622018 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -170.129 Base-Backbone interact. energy: -2.944 local terms energy: -216.244679 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -42.095 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -129.600 (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: 144 Temperature: 1.000000 Total energy: -767.289737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.289737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.289737 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -163.220 Base-Backbone interact. energy: -3.573 local terms energy: -213.621023 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -770.568848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.568848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.768848 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -164.462 Base-Backbone interact. energy: -2.781 local terms energy: -215.947070 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -756.085557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.085557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.685557 (E_RNA) where: Base-Base interactions energy: -417.027 where: short stacking energy: -162.909 Base-Backbone interact. energy: -3.612 local terms energy: -204.046751 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -757.292879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.292879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.892879 (E_RNA) where: Base-Base interactions energy: -412.775 where: short stacking energy: -162.685 Base-Backbone interact. energy: -2.937 local terms energy: -210.181378 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -40.603 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -758.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.370541 (E_RNA) where: Base-Base interactions energy: -422.642 where: short stacking energy: -168.812 Base-Backbone interact. energy: -3.038 local terms energy: -206.690772 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -38.622 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -745.551182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.551182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.951182 (E_RNA) where: Base-Base interactions energy: -415.025 where: short stacking energy: -162.180 Base-Backbone interact. energy: -3.157 local terms energy: -197.769492 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -43.061 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -748.096307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.096307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.296307 (E_RNA) where: Base-Base interactions energy: -417.007 where: short stacking energy: -163.575 Base-Backbone interact. energy: -3.088 local terms energy: -200.201292 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: -127.800 (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: 144 Temperature: 1.350000 Total energy: -737.256963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.256963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.856963 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -150.504 Base-Backbone interact. energy: -3.055 local terms energy: -205.857441 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.553 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -40.718 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: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -771.097039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.097039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.297039 (E_RNA) where: Base-Base interactions energy: -425.822 where: short stacking energy: -170.144 Base-Backbone interact. energy: -3.377 local terms energy: -214.098308 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -33.829 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: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -774.584810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.584810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.784810 (E_RNA) where: Base-Base interactions energy: -430.012 where: short stacking energy: -171.754 Base-Backbone interact. energy: -2.979 local terms energy: -213.793111 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: -127.800 (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: 145 Temperature: 1.000000 Total energy: -769.731804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.731804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.931804 (E_RNA) where: Base-Base interactions energy: -425.642 where: short stacking energy: -169.744 Base-Backbone interact. energy: -3.277 local terms energy: -213.013574 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -43.496 flat angles P-C4'-P energy: -34.041 tors. eta vs tors. theta energy: -47.882 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: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -767.820652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.820652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.020652 (E_RNA) where: Base-Base interactions energy: -425.051 where: short stacking energy: -165.189 Base-Backbone interact. energy: -2.953 local terms energy: -212.016987 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -40.998 flat angles P-C4'-P energy: -34.431 tors. eta vs tors. theta energy: -44.398 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -756.242848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.242848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.642848 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -163.305 Base-Backbone interact. energy: -4.200 local terms energy: -212.385076 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -32.350 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: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -766.959225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.959225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.359225 (E_RNA) where: Base-Base interactions energy: -420.522 where: short stacking energy: -167.429 Base-Backbone interact. energy: -2.976 local terms energy: -213.861801 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -44.902 flat angles C4'-P-C4' energy: -44.611 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: -129.600 (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: 145 Temperature: 1.200000 Total energy: -755.356758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.356758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.956758 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -164.697 Base-Backbone interact. energy: -2.100 local terms energy: -205.760239 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -31.639 tors. eta vs tors. theta energy: -42.285 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: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -755.043537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.043537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.643537 (E_RNA) where: Base-Base interactions energy: -406.892 where: short stacking energy: -155.141 Base-Backbone interact. energy: -2.990 local terms energy: -213.762125 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -39.627 flat angles P-C4'-P energy: -33.856 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -741.647379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.647379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.047379 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -152.841 Base-Backbone interact. energy: -3.042 local terms energy: -204.716691 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: -129.600 (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: 145 Temperature: 1.350000 Total energy: -738.828797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.828797 (E_RNA) where: Base-Base interactions energy: -404.636 where: short stacking energy: -160.443 Base-Backbone interact. energy: -2.013 local terms energy: -206.178888 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -43.992 flat angles C4'-P-C4' energy: -41.508 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -771.771469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.771469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.971469 (E_RNA) where: Base-Base interactions energy: -426.515 where: short stacking energy: -169.824 Base-Backbone interact. energy: -3.238 local terms energy: -214.218648 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -44.140 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -34.880 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: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -769.856897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.856897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.056897 (E_RNA) where: Base-Base interactions energy: -424.646 where: short stacking energy: -166.691 Base-Backbone interact. energy: -3.041 local terms energy: -214.369235 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -46.341 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: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -770.263207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.263207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.463207 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -169.356 Base-Backbone interact. energy: -3.090 local terms energy: -215.363695 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -766.708283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.708283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.908283 (E_RNA) where: Base-Base interactions energy: -427.186 where: short stacking energy: -167.559 Base-Backbone interact. energy: -2.987 local terms energy: -208.735867 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.446 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -749.306046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.306046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.906046 (E_RNA) where: Base-Base interactions energy: -404.405 where: short stacking energy: -157.642 Base-Backbone interact. energy: -2.888 local terms energy: -210.612918 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -32.926 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: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -744.959678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.959678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.559678 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -161.079 Base-Backbone interact. energy: -1.154 local terms energy: -206.972997 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -40.764 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -44.885 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: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -751.652739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.652739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.452739 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -157.285 Base-Backbone interact. energy: -3.278 local terms energy: -206.158312 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -41.277 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -755.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.095952 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -160.225 Base-Backbone interact. energy: -3.206 local terms energy: -208.684114 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -750.758463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.758463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.958463 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -160.058 Base-Backbone interact. energy: -3.000 local terms energy: -205.136117 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -46.742 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -747.767141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.767141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.767141 (E_RNA) where: Base-Base interactions energy: -409.324 where: short stacking energy: -167.823 Base-Backbone interact. energy: -3.751 local terms energy: -208.692131 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -772.139280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.139280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.339280 (E_RNA) where: Base-Base interactions energy: -426.227 where: short stacking energy: -167.401 Base-Backbone interact. energy: -2.966 local terms energy: -215.146253 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -48.166 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -771.470159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.470159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.070159 (E_RNA) where: Base-Base interactions energy: -421.604 where: short stacking energy: -167.824 Base-Backbone interact. energy: -3.390 local terms energy: -215.075549 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -765.109812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.109812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.309812 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -163.708 Base-Backbone interact. energy: -3.327 local terms energy: -213.651760 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -39.398 flat angles C4'-P-C4' energy: -44.371 flat angles P-C4'-P energy: -36.120 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -760.648020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.648020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.248020 (E_RNA) where: Base-Base interactions energy: -416.906 where: short stacking energy: -167.050 Base-Backbone interact. energy: -3.363 local terms energy: -208.979064 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -31.677 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: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -761.658842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.658842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.658842 (E_RNA) where: Base-Base interactions energy: -419.482 where: short stacking energy: -164.798 Base-Backbone interact. energy: -2.953 local terms energy: -213.223311 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -748.723581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.723581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.323581 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -159.369 Base-Backbone interact. energy: -3.346 local terms energy: -206.562081 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -747.070950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.070950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.270950 (E_RNA) where: Base-Base interactions energy: -415.819 where: short stacking energy: -162.011 Base-Backbone interact. energy: -3.088 local terms energy: -200.363793 where: bonds (distance) C4'-P energy: -40.172 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -38.371 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -49.144 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: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -752.409541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.409541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.609541 (E_RNA) where: Base-Base interactions energy: -417.725 where: short stacking energy: -161.490 Base-Backbone interact. energy: -3.111 local terms energy: -203.773142 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -38.791 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -43.259 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: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -733.524603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.524603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.724603 (E_RNA) where: Base-Base interactions energy: -404.267 where: short stacking energy: -150.949 Base-Backbone interact. energy: -2.771 local terms energy: -198.686819 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -40.096 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -41.306 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: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -745.325887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.325887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.725887 (E_RNA) where: Base-Base interactions energy: -403.092 where: short stacking energy: -153.142 Base-Backbone interact. energy: -3.019 local terms energy: -209.614539 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -29.402 tors. eta vs tors. theta energy: -47.053 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: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -769.761725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.761725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.361725 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -169.004 Base-Backbone interact. energy: -3.655 local terms energy: -211.233323 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -766.164471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.164471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.364471 (E_RNA) where: Base-Base interactions energy: -423.528 where: short stacking energy: -166.349 Base-Backbone interact. energy: -2.653 local terms energy: -212.183218 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -42.992 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -770.549115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.549115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.149115 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -169.714 Base-Backbone interact. energy: -1.988 local terms energy: -214.612319 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -46.154 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -30.962 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -762.316876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.316876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.516876 (E_RNA) where: Base-Base interactions energy: -421.297 where: short stacking energy: -167.083 Base-Backbone interact. energy: -2.608 local terms energy: -210.611593 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: -127.800 (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: 148 Temperature: 1.100000 Total energy: -759.483672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.483672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.083672 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -160.681 Base-Backbone interact. energy: -2.797 local terms energy: -211.590047 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: -131.400 (S_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: 148 Temperature: 1.150000 Total energy: -751.957475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.957475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.157475 (E_RNA) where: Base-Base interactions energy: -416.485 where: short stacking energy: -159.370 Base-Backbone interact. energy: -1.918 local terms energy: -205.753824 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -41.595 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: -127.800 (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: 148 Temperature: 1.200000 Total energy: -740.518606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.518606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.718606 (E_RNA) where: Base-Base interactions energy: -404.377 where: short stacking energy: -163.003 Base-Backbone interact. energy: -1.942 local terms energy: -206.399104 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -40.091 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -45.176 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: 8, replica: 7 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -747.253540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.253540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.453540 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -157.064 Base-Backbone interact. energy: -3.134 local terms energy: -206.761691 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -41.161 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -33.123 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -754.444803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.444803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.644803 (E_RNA) where: Base-Base interactions energy: -410.680 where: short stacking energy: -161.673 Base-Backbone interact. energy: -2.851 local terms energy: -213.114108 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -34.111 tors. eta vs tors. theta energy: -47.438 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: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -740.221978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.221978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.221978 (E_RNA) where: Base-Base interactions energy: -404.582 where: short stacking energy: -159.328 Base-Backbone interact. energy: -3.291 local terms energy: -206.348750 where: bonds (distance) C4'-P energy: -41.431 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -41.093 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -769.771820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.771820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.971820 (E_RNA) where: Base-Base interactions energy: -428.711 where: short stacking energy: -169.393 Base-Backbone interact. energy: -2.335 local terms energy: -210.926095 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: -127.800 (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: 149 Temperature: 0.950000 Total energy: -765.542890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.542890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.142890 (E_RNA) where: Base-Base interactions energy: -418.368 where: short stacking energy: -159.903 Base-Backbone interact. energy: -2.000 local terms energy: -213.775106 where: bonds (distance) C4'-P energy: -45.243 bonds (distance) P-C4' energy: -42.869 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -763.986631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.986631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.186631 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -160.770 Base-Backbone interact. energy: -3.221 local terms energy: -215.884156 where: bonds (distance) C4'-P energy: -45.961 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -756.623025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.623025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.423025 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -156.749 Base-Backbone interact. energy: -3.202 local terms energy: -208.506015 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -39.486 flat angles P-C4'-P energy: -33.467 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -764.178958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.178958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.378958 (E_RNA) where: Base-Base interactions energy: -425.758 where: short stacking energy: -166.639 Base-Backbone interact. energy: -1.553 local terms energy: -209.067894 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -46.558 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -754.772799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.772799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.172799 (E_RNA) where: Base-Base interactions energy: -420.703 where: short stacking energy: -167.796 Base-Backbone interact. energy: -1.188 local terms energy: -203.282094 where: bonds (distance) C4'-P energy: -40.400 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: -129.600 (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: 149 Temperature: 1.200000 Total energy: -758.452166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.452166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.652166 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -165.318 Base-Backbone interact. energy: -3.765 local terms energy: -209.903566 where: bonds (distance) C4'-P energy: -46.672 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -742.367699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.367699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.767699 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -161.861 Base-Backbone interact. energy: -3.367 local terms energy: -208.886455 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -43.353 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -45.017 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -742.488441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.488441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.688441 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -159.816 Base-Backbone interact. energy: -2.900 local terms energy: -206.608248 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -739.025671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.025671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.025671 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -157.374 Base-Backbone interact. energy: -3.799 local terms energy: -204.487541 where: bonds (distance) C4'-P energy: -43.604 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -40.328 flat angles P-C4'-P energy: -32.742 tors. eta vs tors. theta energy: -45.117 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -771.402399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.402399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.402399 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -167.180 Base-Backbone interact. energy: -3.081 local terms energy: -215.894782 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -35.583 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -774.298323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.298323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.498323 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -166.115 Base-Backbone interact. energy: -3.364 local terms energy: -216.594938 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -47.115 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: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -766.713474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.713474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.913474 (E_RNA) where: Base-Base interactions energy: -423.198 where: short stacking energy: -169.257 Base-Backbone interact. energy: -3.232 local terms energy: -212.483304 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -765.677690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.677690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.877690 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -168.495 Base-Backbone interact. energy: -2.948 local terms energy: -211.079796 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -44.769 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -768.705492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.705492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.905492 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -165.041 Base-Backbone interact. energy: -3.001 local terms energy: -217.387639 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -48.375 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -750.001207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.001207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.001207 (E_RNA) where: Base-Base interactions energy: -417.156 where: short stacking energy: -160.059 Base-Backbone interact. energy: -1.275 local terms energy: -205.570233 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -39.326 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -758.564276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.564276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.164276 (E_RNA) where: Base-Base interactions energy: -407.941 where: short stacking energy: -161.197 Base-Backbone interact. energy: -3.948 local terms energy: -215.274669 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -44.933 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -34.517 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: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -741.459377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.459377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.659377 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -161.864 Base-Backbone interact. energy: -3.025 local terms energy: -203.968746 where: bonds (distance) C4'-P energy: -40.259 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -736.494239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.494239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.494239 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -160.705 Base-Backbone interact. energy: -3.125 local terms energy: -208.610473 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -44.558 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -735.884773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.884773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.484773 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.599 local terms energy: -194.847869 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -37.391 flat angles C4'-P-C4' energy: -37.471 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -45.675 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: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -773.453801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.453801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.653801 (E_RNA) where: Base-Base interactions energy: -427.523 where: short stacking energy: -169.502 Base-Backbone interact. energy: -2.221 local terms energy: -215.909063 where: bonds (distance) C4'-P energy: -46.747 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -43.367 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -47.958 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: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -775.838056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.838056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.038056 (E_RNA) where: Base-Base interactions energy: -428.143 where: short stacking energy: -168.133 Base-Backbone interact. energy: -2.952 local terms energy: -216.942996 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -42.475 flat angles P-C4'-P energy: -36.537 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -765.013019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.013019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.013019 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -165.967 Base-Backbone interact. energy: -2.351 local terms energy: -212.913855 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -767.159785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.159785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.759785 (E_RNA) where: Base-Base interactions energy: -420.267 where: short stacking energy: -166.561 Base-Backbone interact. energy: -1.738 local terms energy: -213.754538 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -46.669 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -755.609239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.609239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.809239 (E_RNA) where: Base-Base interactions energy: -417.202 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.801 local terms energy: -209.805615 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -34.230 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: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -753.822352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.822352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.422352 (E_RNA) where: Base-Base interactions energy: -409.341 where: short stacking energy: -153.398 Base-Backbone interact. energy: -3.025 local terms energy: -210.056208 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -34.368 tors. eta vs tors. theta energy: -46.720 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -750.154957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.154957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.554957 (E_RNA) where: Base-Base interactions energy: -409.555 where: short stacking energy: -157.264 Base-Backbone interact. energy: -2.445 local terms energy: -208.554209 where: bonds (distance) C4'-P energy: -43.025 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -754.195115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.195115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.395115 (E_RNA) where: Base-Base interactions energy: -417.821 where: short stacking energy: -160.014 Base-Backbone interact. energy: -2.989 local terms energy: -205.584955 where: bonds (distance) C4'-P energy: -45.516 bonds (distance) P-C4' energy: -37.264 flat angles C4'-P-C4' energy: -44.363 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -742.494925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.494925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.494925 (E_RNA) where: Base-Base interactions energy: -409.661 where: short stacking energy: -163.886 Base-Backbone interact. energy: -1.853 local terms energy: -204.980595 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -735.475907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.475907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.475907 (E_RNA) where: Base-Base interactions energy: -401.913 where: short stacking energy: -159.090 Base-Backbone interact. energy: -3.259 local terms energy: -204.304280 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -42.645 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -771.376096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.376096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.576096 (E_RNA) where: Base-Base interactions energy: -426.721 where: short stacking energy: -170.687 Base-Backbone interact. energy: -3.116 local terms energy: -213.738820 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -33.404 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -771.826973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.826973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.026973 (E_RNA) where: Base-Base interactions energy: -428.423 where: short stacking energy: -171.553 Base-Backbone interact. energy: -3.308 local terms energy: -212.296216 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -47.347 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -762.424300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.424300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.624300 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -167.285 Base-Backbone interact. energy: -3.040 local terms energy: -207.713614 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -43.743 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: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -755.787492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.787492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.987492 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -166.612 Base-Backbone interact. energy: -3.130 local terms energy: -210.791375 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -759.896193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.896193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.896193 (E_RNA) where: Base-Base interactions energy: -426.259 where: short stacking energy: -170.420 Base-Backbone interact. energy: -2.776 local terms energy: -204.861210 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -42.949 flat angles C4'-P-C4' energy: -39.014 flat angles P-C4'-P energy: -31.752 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -738.217375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.217375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.217375 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -160.719 Base-Backbone interact. energy: -3.119 local terms energy: -208.163241 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -40.669 flat angles C4'-P-C4' energy: -42.554 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -43.573 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -750.336418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.336418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.536418 (E_RNA) where: Base-Base interactions energy: -415.700 where: short stacking energy: -158.473 Base-Backbone interact. energy: -2.967 local terms energy: -203.868966 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -39.996 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -46.648 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -738.054191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.054191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.254191 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -161.224 Base-Backbone interact. energy: -0.943 local terms energy: -204.405891 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -44.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -747.104481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.104481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504481 (E_RNA) where: Base-Base interactions energy: -411.473 where: short stacking energy: -162.036 Base-Backbone interact. energy: -1.880 local terms energy: -204.151342 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -43.899 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: 10, replica: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -733.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.259265 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -152.365 Base-Backbone interact. energy: -3.201 local terms energy: -201.609891 where: bonds (distance) C4'-P energy: -45.422 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -38.217 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -773.718382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.718382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.918382 (E_RNA) where: Base-Base interactions energy: -427.865 where: short stacking energy: -170.636 Base-Backbone interact. energy: -3.636 local terms energy: -214.417062 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -47.731 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: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -769.064260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.064260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.264260 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -165.299 Base-Backbone interact. energy: -3.364 local terms energy: -213.195459 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: -127.800 (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: 153 Temperature: 1.000000 Total energy: -771.449880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.449880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.649880 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -169.071 Base-Backbone interact. energy: -1.276 local terms energy: -216.194919 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -46.443 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: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -763.869681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.869681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.069681 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -164.088 Base-Backbone interact. energy: -2.928 local terms energy: -213.186947 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -39.513 flat angles P-C4'-P energy: -34.926 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -761.056310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.056310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.256310 (E_RNA) where: Base-Base interactions energy: -419.819 where: short stacking energy: -164.796 Base-Backbone interact. energy: -2.916 local terms energy: -210.521149 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -757.376197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.376197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.376197 (E_RNA) where: Base-Base interactions energy: -415.269 where: short stacking energy: -161.384 Base-Backbone interact. energy: -2.945 local terms energy: -213.162479 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -740.454941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.454941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854941 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -160.246 Base-Backbone interact. energy: -3.680 local terms energy: -200.583584 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -42.022 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -751.659306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.659306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.859306 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -159.533 Base-Backbone interact. energy: -2.732 local terms energy: -214.403112 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -43.678 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -741.106374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.306374 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -163.126 Base-Backbone interact. energy: -3.070 local terms energy: -203.036961 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -45.155 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: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -724.520216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.520216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.520216 (E_RNA) where: Base-Base interactions energy: -391.254 where: short stacking energy: -152.016 Base-Backbone interact. energy: -3.010 local terms energy: -204.255829 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -42.157 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -41.025 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -769.491202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.491202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.691202 (E_RNA) where: Base-Base interactions energy: -427.374 where: short stacking energy: -168.086 Base-Backbone interact. energy: -2.863 local terms energy: -211.454562 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -41.534 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -769.230845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.230845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.430845 (E_RNA) where: Base-Base interactions energy: -420.393 where: short stacking energy: -170.198 Base-Backbone interact. energy: -2.976 local terms energy: -218.061501 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -33.262 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: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -777.013811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.213811 (E_RNA) where: Base-Base interactions energy: -431.709 where: short stacking energy: -171.198 Base-Backbone interact. energy: -1.335 local terms energy: -216.169547 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: -127.800 (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: 154 Temperature: 1.050000 Total energy: -769.265591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.265591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.265591 (E_RNA) where: Base-Base interactions energy: -424.969 where: short stacking energy: -169.640 Base-Backbone interact. energy: -2.966 local terms energy: -215.329865 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -763.818747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.018747 (E_RNA) where: Base-Base interactions energy: -418.725 where: short stacking energy: -163.772 Base-Backbone interact. energy: -3.060 local terms energy: -214.233085 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -759.712053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.712053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.912053 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -165.707 Base-Backbone interact. energy: -4.074 local terms energy: -209.728336 where: bonds (distance) C4'-P energy: -43.601 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -750.977960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.977960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.577960 (E_RNA) where: Base-Base interactions energy: -412.153 where: short stacking energy: -163.659 Base-Backbone interact. energy: -2.860 local terms energy: -204.565001 where: bonds (distance) C4'-P energy: -41.743 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.907 flat angles P-C4'-P energy: -30.162 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -755.408210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.408210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.608210 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -161.741 Base-Backbone interact. energy: -2.962 local terms energy: -207.237493 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -741.095935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.095935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.495935 (E_RNA) where: Base-Base interactions energy: -408.534 where: short stacking energy: -157.438 Base-Backbone interact. energy: -3.719 local terms energy: -199.242265 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -42.457 flat angles C4'-P-C4' energy: -40.938 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -40.968 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: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -747.644746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.644746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.644746 (E_RNA) where: Base-Base interactions energy: -414.846 where: short stacking energy: -156.352 Base-Backbone interact. energy: -1.383 local terms energy: -205.415679 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -43.119 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -773.220594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.220594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.420594 (E_RNA) where: Base-Base interactions energy: -425.628 where: short stacking energy: -170.249 Base-Backbone interact. energy: -2.926 local terms energy: -216.866724 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -47.372 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -769.954883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.954883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.154883 (E_RNA) where: Base-Base interactions energy: -428.981 where: short stacking energy: -170.783 Base-Backbone interact. energy: -2.952 local terms energy: -210.221553 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -41.032 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -46.996 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: 3, replica: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -769.657903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.657903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.857903 (E_RNA) where: Base-Base interactions energy: -422.352 where: short stacking energy: -167.803 Base-Backbone interact. energy: -4.250 local terms energy: -215.255730 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -43.909 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -760.187324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.187324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.387324 (E_RNA) where: Base-Base interactions energy: -420.417 where: short stacking energy: -166.576 Base-Backbone interact. energy: -2.812 local terms energy: -209.158486 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -40.744 flat angles C4'-P-C4' energy: -43.046 flat angles P-C4'-P energy: -31.879 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -765.033399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.033399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.233399 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -169.402 Base-Backbone interact. energy: -3.095 local terms energy: -206.293827 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -40.790 flat angles P-C4'-P energy: -29.065 tors. eta vs tors. theta energy: -47.071 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -749.859289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.859289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.659289 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -157.768 Base-Backbone interact. energy: -3.166 local terms energy: -205.056682 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -33.385 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: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -751.996266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.996266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.996266 (E_RNA) where: Base-Base interactions energy: -412.620 where: short stacking energy: -154.289 Base-Backbone interact. energy: -3.041 local terms energy: -210.335290 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -44.519 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -752.774634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.774634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.174634 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -159.165 Base-Backbone interact. energy: -3.087 local terms energy: -211.376172 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: -129.600 (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: 155 Temperature: 1.300000 Total energy: -740.847820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.847820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047820 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -162.043 Base-Backbone interact. energy: -3.143 local terms energy: -206.869307 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -31.981 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: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -739.987096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.987096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.787096 (E_RNA) where: Base-Base interactions energy: -404.326 where: short stacking energy: -148.268 Base-Backbone interact. energy: -2.457 local terms energy: -200.003990 where: bonds (distance) C4'-P energy: -43.576 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -38.897 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -775.540024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.540024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.740024 (E_RNA) where: Base-Base interactions energy: -429.018 where: short stacking energy: -169.141 Base-Backbone interact. energy: -3.354 local terms energy: -215.367437 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -47.605 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: 2, replica: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -773.186229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.186229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.386229 (E_RNA) where: Base-Base interactions energy: -428.399 where: short stacking energy: -168.247 Base-Backbone interact. energy: -3.158 local terms energy: -213.829948 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: -127.800 (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: 156 Temperature: 1.000000 Total energy: -761.558944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.558944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.558944 (E_RNA) where: Base-Base interactions energy: -426.012 where: short stacking energy: -167.967 Base-Backbone interact. energy: -2.992 local terms energy: -206.554831 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -39.056 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -43.892 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -757.152713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.152713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.752713 (E_RNA) where: Base-Base interactions energy: -412.102 where: short stacking energy: -162.100 Base-Backbone interact. energy: -2.596 local terms energy: -211.054217 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -43.293 flat angles P-C4'-P energy: -33.055 tors. eta vs tors. theta energy: -46.314 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -749.004361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.004361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.604361 (E_RNA) where: Base-Base interactions energy: -408.355 where: short stacking energy: -155.423 Base-Backbone interact. energy: -3.726 local terms energy: -205.523300 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -29.308 tors. eta vs tors. theta energy: -43.498 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: 6, replica: 8 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -760.298591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.298591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.498591 (E_RNA) where: Base-Base interactions energy: -419.799 where: short stacking energy: -164.445 Base-Backbone interact. energy: -2.936 local terms energy: -209.762839 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -747.373403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.373403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173403 (E_RNA) where: Base-Base interactions energy: -412.500 where: short stacking energy: -162.930 Base-Backbone interact. energy: -1.365 local terms energy: -200.309275 where: bonds (distance) C4'-P energy: -42.088 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -45.078 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: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -745.141065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.141065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.341065 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -154.119 Base-Backbone interact. energy: -3.044 local terms energy: -212.224393 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -731.023538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.023538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.423538 (E_RNA) where: Base-Base interactions energy: -395.154 where: short stacking energy: -147.063 Base-Backbone interact. energy: -3.328 local terms energy: -202.941927 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -40.291 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -43.529 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: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -738.233986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.233986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.633986 (E_RNA) where: Base-Base interactions energy: -406.788 where: short stacking energy: -153.090 Base-Backbone interact. energy: -3.095 local terms energy: -198.751236 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -38.116 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -44.130 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -773.141650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.141650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.341650 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -168.127 Base-Backbone interact. energy: -2.684 local terms energy: -217.952881 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -47.541 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: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -772.845983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.845983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.045983 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -169.104 Base-Backbone interact. energy: -2.521 local terms energy: -215.266025 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -127.800 (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: 157 Temperature: 1.000000 Total energy: -752.128631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.128631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.728631 (E_RNA) where: Base-Base interactions energy: -410.430 where: short stacking energy: -156.549 Base-Backbone interact. energy: -2.965 local terms energy: -207.333497 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -43.641 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -43.341 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: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -762.708852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.708852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.308852 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -165.684 Base-Backbone interact. energy: -3.113 local terms energy: -213.641106 where: bonds (distance) C4'-P energy: -46.764 bonds (distance) P-C4' energy: -42.016 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -47.439 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -755.389237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.389237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.789237 (E_RNA) where: Base-Base interactions energy: -414.822 where: short stacking energy: -162.877 Base-Backbone interact. energy: -1.896 local terms energy: -209.070592 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -761.994723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.994723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.194723 (E_RNA) where: Base-Base interactions energy: -416.026 where: short stacking energy: -165.215 Base-Backbone interact. energy: -3.128 local terms energy: -215.040623 where: bonds (distance) C4'-P energy: -46.888 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -41.993 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -48.395 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -752.920210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.920210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.320210 (E_RNA) where: Base-Base interactions energy: -412.807 where: short stacking energy: -163.190 Base-Backbone interact. energy: -3.067 local terms energy: -207.446077 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -46.752 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: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -746.231621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.231621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.231621 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -165.054 Base-Backbone interact. energy: -3.145 local terms energy: -207.307036 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -40.685 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -34.373 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -745.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023860 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -155.787 Base-Backbone interact. energy: -2.943 local terms energy: -204.845139 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -737.270927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.270927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.470927 (E_RNA) where: Base-Base interactions energy: -402.192 where: short stacking energy: -154.184 Base-Backbone interact. energy: -2.778 local terms energy: -204.500788 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -775.051107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.251107 (E_RNA) where: Base-Base interactions energy: -433.608 where: short stacking energy: -171.441 Base-Backbone interact. energy: -1.512 local terms energy: -212.131283 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -766.734593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.734593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.934593 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -170.080 Base-Backbone interact. energy: -3.006 local terms energy: -206.569253 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -765.077519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.077519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.677519 (E_RNA) where: Base-Base interactions energy: -417.054 where: short stacking energy: -166.381 Base-Backbone interact. energy: -3.816 local terms energy: -212.807693 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -46.229 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: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -768.514516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.514516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.714516 (E_RNA) where: Base-Base interactions energy: -424.819 where: short stacking energy: -165.236 Base-Backbone interact. energy: -3.623 local terms energy: -212.272595 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -44.889 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -764.664806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.664806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.264806 (E_RNA) where: Base-Base interactions energy: -415.119 where: short stacking energy: -159.658 Base-Backbone interact. energy: -3.067 local terms energy: -215.079259 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -33.422 tors. eta vs tors. theta energy: -46.775 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: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -752.314029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.314029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.514029 (E_RNA) where: Base-Base interactions energy: -413.522 where: short stacking energy: -171.245 Base-Backbone interact. energy: -3.424 local terms energy: -207.568084 where: bonds (distance) C4'-P energy: -43.712 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -47.467 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -745.828141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.828141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.828141 (E_RNA) where: Base-Base interactions energy: -406.503 where: short stacking energy: -152.769 Base-Backbone interact. energy: -4.700 local terms energy: -208.625022 where: bonds (distance) C4'-P energy: -45.376 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -34.898 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -748.288234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.288234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.088234 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -156.924 Base-Backbone interact. energy: -3.976 local terms energy: -206.652427 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -746.341761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.341761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.541761 (E_RNA) where: Base-Base interactions energy: -414.244 where: short stacking energy: -159.398 Base-Backbone interact. energy: -2.675 local terms energy: -201.623398 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -43.478 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -746.938983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.938983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.138983 (E_RNA) where: Base-Base interactions energy: -403.210 where: short stacking energy: -158.040 Base-Backbone interact. energy: -1.721 local terms energy: -214.207342 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -47.571 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -770.830527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.830527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.030527 (E_RNA) where: Base-Base interactions energy: -425.415 where: short stacking energy: -170.505 Base-Backbone interact. energy: -2.967 local terms energy: -214.649032 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -46.187 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: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -767.651910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.651910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.851910 (E_RNA) where: Base-Base interactions energy: -425.478 where: short stacking energy: -173.714 Base-Backbone interact. energy: -3.219 local terms energy: -211.154676 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -44.679 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -773.690507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.690507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.890507 (E_RNA) where: Base-Base interactions energy: -426.824 where: short stacking energy: -169.797 Base-Backbone interact. energy: -3.242 local terms energy: -215.824852 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -40.782 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -758.358051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.358051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.558051 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -160.549 Base-Backbone interact. energy: -3.440 local terms energy: -211.951700 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -33.933 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: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -761.094106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.094106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.294106 (E_RNA) where: Base-Base interactions energy: -421.735 where: short stacking energy: -166.201 Base-Backbone interact. energy: -3.119 local terms energy: -208.439795 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -46.180 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -753.130514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.130514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.530514 (E_RNA) where: Base-Base interactions energy: -415.993 where: short stacking energy: -156.780 Base-Backbone interact. energy: -3.176 local terms energy: -204.361970 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -751.684656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.684656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.884656 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -163.719 Base-Backbone interact. energy: -2.913 local terms energy: -205.884289 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -42.250 flat angles P-C4'-P energy: -32.264 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -749.302128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.302128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.302128 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -166.790 Base-Backbone interact. energy: -3.208 local terms energy: -205.463033 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -42.098 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -45.118 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -742.081954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.081954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.081954 (E_RNA) where: Base-Base interactions energy: -409.644 where: short stacking energy: -165.460 Base-Backbone interact. energy: -2.671 local terms energy: -203.766716 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -46.194 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -737.236948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.236948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.036948 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -153.746 Base-Backbone interact. energy: -3.435 local terms energy: -202.262890 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -770.052771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.052771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.252771 (E_RNA) where: Base-Base interactions energy: -427.358 where: short stacking energy: -173.566 Base-Backbone interact. energy: -1.739 local terms energy: -213.155273 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -46.105 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: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -771.134706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.134706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.334706 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -167.967 Base-Backbone interact. energy: -3.517 local terms energy: -217.327151 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -48.943 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -767.357463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.357463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.557463 (E_RNA) where: Base-Base interactions energy: -423.307 where: short stacking energy: -166.794 Base-Backbone interact. energy: -3.002 local terms energy: -213.247858 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -31.546 tors. eta vs tors. theta energy: -48.251 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: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -756.349113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.349113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.949113 (E_RNA) where: Base-Base interactions energy: -410.914 where: short stacking energy: -163.597 Base-Backbone interact. energy: -4.079 local terms energy: -209.955449 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.262 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: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -758.951616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.951616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.151616 (E_RNA) where: Base-Base interactions energy: -415.405 where: short stacking energy: -157.203 Base-Backbone interact. energy: -3.137 local terms energy: -212.609465 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -35.060 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -750.263022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.263022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.863022 (E_RNA) where: Base-Base interactions energy: -410.920 where: short stacking energy: -159.879 Base-Backbone interact. energy: -3.909 local terms energy: -204.033416 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -40.992 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -746.614118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.614118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.014118 (E_RNA) where: Base-Base interactions energy: -409.561 where: short stacking energy: -157.632 Base-Backbone interact. energy: -2.954 local terms energy: -204.499557 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -41.606 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -43.374 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -737.641534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.641534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.441534 (E_RNA) where: Base-Base interactions energy: -396.659 where: short stacking energy: -160.297 Base-Backbone interact. energy: -3.618 local terms energy: -204.164749 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -42.611 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: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -747.132433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.132433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.332433 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -159.950 Base-Backbone interact. energy: -2.549 local terms energy: -211.238383 where: bonds (distance) C4'-P energy: -45.090 bonds (distance) P-C4' energy: -40.898 flat angles C4'-P-C4' energy: -44.240 flat angles P-C4'-P energy: -33.790 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -730.691337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091337 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -148.904 Base-Backbone interact. energy: 0.588 local terms energy: -206.420656 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -42.895 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -770.587217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.587217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.787217 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -171.291 Base-Backbone interact. energy: -3.073 local terms energy: -212.945582 where: bonds (distance) C4'-P energy: -45.361 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: -127.800 (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: 161 Temperature: 0.950000 Total energy: -772.911409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.911409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.111409 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -168.720 Base-Backbone interact. energy: -3.059 local terms energy: -217.390769 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: -127.800 (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: 161 Temperature: 1.000000 Total energy: -767.381538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.581538 (E_RNA) where: Base-Base interactions energy: -423.813 where: short stacking energy: -168.754 Base-Backbone interact. energy: -2.967 local terms energy: -212.801508 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -759.931218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.931218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.131218 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -162.253 Base-Backbone interact. energy: -2.697 local terms energy: -210.820830 where: bonds (distance) C4'-P energy: -46.602 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -40.230 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -747.156645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.156645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.956645 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -153.598 Base-Backbone interact. energy: -2.960 local terms energy: -207.741895 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -31.982 tors. eta vs tors. theta energy: -45.583 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: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -756.355728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.355728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.555728 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -171.629 Base-Backbone interact. energy: -2.343 local terms energy: -199.903371 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -42.846 flat angles P-C4'-P energy: -24.356 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -751.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.640189 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -156.453 Base-Backbone interact. energy: -3.522 local terms energy: -213.938604 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -43.785 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: 8, replica: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -754.157417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.157417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.357417 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -164.359 Base-Backbone interact. energy: -2.512 local terms energy: -207.016083 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -127.800 (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: 161 Temperature: 1.300000 Total energy: -733.105633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.105633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.505633 (E_RNA) where: Base-Base interactions energy: -397.536 where: short stacking energy: -157.425 Base-Backbone interact. energy: -2.694 local terms energy: -203.275639 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -41.679 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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -716.894103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.894103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.494103 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -135.828 Base-Backbone interact. energy: -2.986 local terms energy: -194.666005 where: bonds (distance) C4'-P energy: -40.840 bonds (distance) P-C4' energy: -43.434 flat angles C4'-P-C4' energy: -37.354 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -40.752 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: 1, replica: 5 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -770.938821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.938821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.138821 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -168.707 Base-Backbone interact. energy: -3.219 local terms energy: -214.360923 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -767.903078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.903078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.103078 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -167.988 Base-Backbone interact. energy: -3.205 local terms energy: -212.691924 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -40.288 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -46.894 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -763.213139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.213139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.413139 (E_RNA) where: Base-Base interactions energy: -426.481 where: short stacking energy: -167.020 Base-Backbone interact. energy: -3.038 local terms energy: -205.894180 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -41.114 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -765.814285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.814285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.014285 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -169.557 Base-Backbone interact. energy: -1.267 local terms energy: -209.494711 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -41.385 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -754.598206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.598206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.598206 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -155.812 Base-Backbone interact. energy: -3.018 local terms energy: -213.245317 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -749.467076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.467076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.467076 (E_RNA) where: Base-Base interactions energy: -413.552 where: short stacking energy: -157.982 Base-Backbone interact. energy: -2.991 local terms energy: -206.924085 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -751.525179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.525179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.125179 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -150.012 Base-Backbone interact. energy: -1.597 local terms energy: -208.954822 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -44.760 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -734.120024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.120024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.520024 (E_RNA) where: Base-Base interactions energy: -401.123 where: short stacking energy: -148.969 Base-Backbone interact. energy: -2.982 local terms energy: -200.414665 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -30.657 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: -129.600 (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: 162 Temperature: 1.300000 Total energy: -734.682317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.682317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.082317 (E_RNA) where: Base-Base interactions energy: -402.836 where: short stacking energy: -148.570 Base-Backbone interact. energy: -3.084 local terms energy: -199.162209 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -40.767 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: -129.600 (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: 162 Temperature: 1.350000 Total energy: -737.663069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.663069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.663069 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -156.418 Base-Backbone interact. energy: -3.110 local terms energy: -204.619891 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -32.891 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: 1, replica: 5 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -775.948596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.948596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.148596 (E_RNA) where: Base-Base interactions energy: -429.268 where: short stacking energy: -171.103 Base-Backbone interact. energy: -3.034 local terms energy: -215.847028 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -42.743 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -45.933 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: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -772.988866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.988866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.188866 (E_RNA) where: Base-Base interactions energy: -426.638 where: short stacking energy: -170.396 Base-Backbone interact. energy: -3.047 local terms energy: -215.503983 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -46.970 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -767.705102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.705102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.905102 (E_RNA) where: Base-Base interactions energy: -430.282 where: short stacking energy: -173.924 Base-Backbone interact. energy: -3.073 local terms energy: -206.549671 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.613 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -28.921 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -757.255172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.255172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.455172 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -164.947 Base-Backbone interact. energy: -3.059 local terms energy: -210.700047 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -762.830950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.830950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.830950 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -165.872 Base-Backbone interact. energy: -3.206 local terms energy: -213.226935 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -746.083914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.083914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.683914 (E_RNA) where: Base-Base interactions energy: -409.310 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.678 local terms energy: -204.696457 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -44.470 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -748.864222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.864222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.064222 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -159.322 Base-Backbone interact. energy: -3.461 local terms energy: -202.566001 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -737.472662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.472662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.472662 (E_RNA) where: Base-Base interactions energy: -401.036 where: short stacking energy: -150.343 Base-Backbone interact. energy: -2.174 local terms energy: -208.262706 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -43.736 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -738.175103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.175103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575103 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -153.046 Base-Backbone interact. energy: -2.934 local terms energy: -204.228531 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -41.870 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -44.401 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: 10, replica: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -735.168074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.168074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.368074 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -160.594 Base-Backbone interact. energy: -2.859 local terms energy: -202.016068 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -38.857 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -774.597600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.597600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.797600 (E_RNA) where: Base-Base interactions energy: -427.020 where: short stacking energy: -168.115 Base-Backbone interact. energy: -2.791 local terms energy: -216.987176 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -34.029 tors. eta vs tors. theta energy: -48.710 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -765.152225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.152225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.152225 (E_RNA) where: Base-Base interactions energy: -421.131 where: short stacking energy: -169.632 Base-Backbone interact. energy: -3.082 local terms energy: -214.938728 where: bonds (distance) C4'-P energy: -46.142 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -33.488 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -755.152412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.152412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.352412 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -166.986 Base-Backbone interact. energy: -3.408 local terms energy: -208.876765 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -45.236 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -765.760410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.760410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.960410 (E_RNA) where: Base-Base interactions energy: -423.009 where: short stacking energy: -170.751 Base-Backbone interact. energy: -3.016 local terms energy: -211.935513 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -39.254 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -753.005022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.005022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.605022 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -154.388 Base-Backbone interact. energy: -1.493 local terms energy: -210.506593 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -44.758 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -766.251985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.251985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.451985 (E_RNA) where: Base-Base interactions energy: -423.600 where: short stacking energy: -165.584 Base-Backbone interact. energy: -2.886 local terms energy: -211.966092 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -749.276958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.276958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.476958 (E_RNA) where: Base-Base interactions energy: -406.726 where: short stacking energy: -161.656 Base-Backbone interact. energy: -2.949 local terms energy: -211.802064 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -41.235 flat angles P-C4'-P energy: -33.799 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: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -745.554920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.554920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.554920 (E_RNA) where: Base-Base interactions energy: -405.283 where: short stacking energy: -159.123 Base-Backbone interact. energy: -3.535 local terms energy: -210.736967 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -746.971525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.971525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.371525 (E_RNA) where: Base-Base interactions energy: -410.367 where: short stacking energy: -163.348 Base-Backbone interact. energy: -3.033 local terms energy: -203.971537 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -42.529 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -45.691 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: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -732.017897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.017897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.217897 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -154.632 Base-Backbone interact. energy: -3.295 local terms energy: -201.462226 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -41.053 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -40.532 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -768.821734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.821734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.021734 (E_RNA) where: Base-Base interactions energy: -420.606 where: short stacking energy: -167.266 Base-Backbone interact. energy: -3.031 local terms energy: -217.384448 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -761.045860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.045860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.245860 (E_RNA) where: Base-Base interactions energy: -414.056 where: short stacking energy: -165.497 Base-Backbone interact. energy: -3.602 local terms energy: -215.587533 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -760.057003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.057003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.257003 (E_RNA) where: Base-Base interactions energy: -415.047 where: short stacking energy: -165.403 Base-Backbone interact. energy: -3.082 local terms energy: -214.128081 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -43.666 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -46.218 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: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -764.938533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.938533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.138533 (E_RNA) where: Base-Base interactions energy: -421.676 where: short stacking energy: -167.644 Base-Backbone interact. energy: -2.837 local terms energy: -212.625241 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -44.161 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -46.424 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: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -749.027675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.027675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.627675 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -161.503 Base-Backbone interact. energy: -3.269 local terms energy: -205.788489 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -751.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.889617 (E_RNA) where: Base-Base interactions energy: -414.440 where: short stacking energy: -165.979 Base-Backbone interact. energy: -2.825 local terms energy: -208.625140 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -42.830 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -759.785552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.785552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.785552 (E_RNA) where: Base-Base interactions energy: -418.993 where: short stacking energy: -167.631 Base-Backbone interact. energy: -3.280 local terms energy: -211.512618 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -751.926492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.926492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.126492 (E_RNA) where: Base-Base interactions energy: -412.857 where: short stacking energy: -158.075 Base-Backbone interact. energy: -3.135 local terms energy: -208.134463 where: bonds (distance) C4'-P energy: -45.054 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -44.403 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: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -748.389746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.389746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.589746 (E_RNA) where: Base-Base interactions energy: -413.519 where: short stacking energy: -157.355 Base-Backbone interact. energy: -3.826 local terms energy: -203.244850 where: bonds (distance) C4'-P energy: -42.438 bonds (distance) P-C4' energy: -40.812 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -47.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -745.001111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.001111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.201111 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.320 local terms energy: -197.393764 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -39.533 flat angles C4'-P-C4' energy: -42.166 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -768.778343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.778343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.978343 (E_RNA) where: Base-Base interactions energy: -423.108 where: short stacking energy: -162.548 Base-Backbone interact. energy: -3.907 local terms energy: -213.964176 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -46.547 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -766.671053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.671053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.871053 (E_RNA) where: Base-Base interactions energy: -422.143 where: short stacking energy: -170.474 Base-Backbone interact. energy: -3.799 local terms energy: -212.929226 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -34.185 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -767.659743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.659743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.659743 (E_RNA) where: Base-Base interactions energy: -427.625 where: short stacking energy: -174.380 Base-Backbone interact. energy: -2.917 local terms energy: -211.116817 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -43.115 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -48.064 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: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -764.713856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.713856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.913856 (E_RNA) where: Base-Base interactions energy: -420.548 where: short stacking energy: -168.620 Base-Backbone interact. energy: -3.451 local terms energy: -212.914809 where: bonds (distance) C4'-P energy: -42.309 bonds (distance) P-C4' energy: -43.127 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -33.006 tors. eta vs tors. theta energy: -48.656 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -757.644174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.644174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.844174 (E_RNA) where: Base-Base interactions energy: -420.382 where: short stacking energy: -167.958 Base-Backbone interact. energy: -3.178 local terms energy: -206.283544 where: bonds (distance) C4'-P energy: -45.292 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -43.135 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: -127.800 (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: 166 Temperature: 1.150000 Total energy: -746.638851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.638851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.238851 (E_RNA) where: Base-Base interactions energy: -405.619 where: short stacking energy: -153.251 Base-Backbone interact. energy: -3.158 local terms energy: -206.462406 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -45.000 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -45.659 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: 7, replica: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -752.598059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.598059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.798059 (E_RNA) where: Base-Base interactions energy: -413.908 where: short stacking energy: -162.994 Base-Backbone interact. energy: -2.804 local terms energy: -208.086373 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -40.068 flat angles P-C4'-P energy: -33.701 tors. eta vs tors. theta energy: -46.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -747.051649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.051649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.251649 (E_RNA) where: Base-Base interactions energy: -409.874 where: short stacking energy: -157.859 Base-Backbone interact. energy: -3.027 local terms energy: -206.351056 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -40.941 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: -127.800 (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: 166 Temperature: 1.300000 Total energy: -742.274170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.674170 (E_RNA) where: Base-Base interactions energy: -403.110 where: short stacking energy: -154.025 Base-Backbone interact. energy: -1.080 local terms energy: -208.484017 where: bonds (distance) C4'-P energy: -45.020 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -43.913 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -752.514104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.514104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.514104 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -159.374 Base-Backbone interact. energy: -2.957 local terms energy: -213.878994 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -772.139011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.139011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.339011 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -170.133 Base-Backbone interact. energy: -3.050 local terms energy: -213.884029 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -769.597799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.597799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.797799 (E_RNA) where: Base-Base interactions energy: -424.633 where: short stacking energy: -169.934 Base-Backbone interact. energy: -3.627 local terms energy: -213.537862 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -47.833 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: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -762.318989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.318989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.518989 (E_RNA) where: Base-Base interactions energy: -424.439 where: short stacking energy: -171.524 Base-Backbone interact. energy: -3.893 local terms energy: -206.186638 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -29.707 tors. eta vs tors. theta energy: -45.175 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -770.042767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.042767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.242767 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -165.570 Base-Backbone interact. energy: -3.667 local terms energy: -216.289210 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -45.295 flat angles P-C4'-P energy: -33.900 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -756.512348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.512348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.512348 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -161.969 Base-Backbone interact. energy: -5.206 local terms energy: -209.064119 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -34.212 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: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -759.650245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.650245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.850245 (E_RNA) where: Base-Base interactions energy: -417.762 where: short stacking energy: -163.583 Base-Backbone interact. energy: -2.355 local terms energy: -211.732709 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: -127.800 (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: 167 Temperature: 1.200000 Total energy: -742.756643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.756643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.956643 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -159.689 Base-Backbone interact. energy: -3.046 local terms energy: -206.724818 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -731.848324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.848324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.848324 (E_RNA) where: Base-Base interactions energy: -401.642 where: short stacking energy: -157.685 Base-Backbone interact. energy: -2.668 local terms energy: -201.538829 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -748.124980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.124980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.524980 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -162.189 Base-Backbone interact. energy: -2.936 local terms energy: -204.262044 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -748.186782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.186782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.186782 (E_RNA) where: Base-Base interactions energy: -410.421 where: short stacking energy: -162.516 Base-Backbone interact. energy: -3.143 local terms energy: -208.622646 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -39.987 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -772.130574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.130574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.130574 (E_RNA) where: Base-Base interactions energy: -427.850 where: short stacking energy: -172.781 Base-Backbone interact. energy: -2.649 local terms energy: -215.631673 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -32.290 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: 2, replica: 5 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -767.778827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.778827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.978827 (E_RNA) where: Base-Base interactions energy: -419.461 where: short stacking energy: -164.112 Base-Backbone interact. energy: -3.235 local terms energy: -217.282242 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -34.772 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: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -760.035851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.035851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.035851 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -171.478 Base-Backbone interact. energy: -3.767 local terms energy: -209.636164 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -765.075136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.075136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.275136 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -166.390 Base-Backbone interact. energy: -3.452 local terms energy: -211.405073 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -762.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.617284 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -168.192 Base-Backbone interact. energy: -2.584 local terms energy: -209.703976 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -747.855718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.855718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.055718 (E_RNA) where: Base-Base interactions energy: -405.188 where: short stacking energy: -157.706 Base-Backbone interact. energy: -3.554 local terms energy: -211.314144 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -47.874 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -749.581195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.581195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.181195 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -164.548 Base-Backbone interact. energy: -2.895 local terms energy: -204.172829 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -29.233 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: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -746.014670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.014670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.014670 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -151.981 Base-Backbone interact. energy: -4.335 local terms energy: -211.078104 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -741.898321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.898321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.098321 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -163.962 Base-Backbone interact. energy: -2.168 local terms energy: -199.965299 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -43.759 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: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -746.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.354202 (E_RNA) where: Base-Base interactions energy: -413.944 where: short stacking energy: -164.307 Base-Backbone interact. energy: -1.331 local terms energy: -205.079278 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -30.366 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -774.095327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.095327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.295327 (E_RNA) where: Base-Base interactions energy: -427.568 where: short stacking energy: -167.518 Base-Backbone interact. energy: -2.984 local terms energy: -215.743376 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -34.407 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: 2, replica: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -777.359090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.359090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.559090 (E_RNA) where: Base-Base interactions energy: -432.738 where: short stacking energy: -170.224 Base-Backbone interact. energy: -3.158 local terms energy: -213.663232 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -43.498 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -49.957 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -766.314204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.314204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.514204 (E_RNA) where: Base-Base interactions energy: -421.157 where: short stacking energy: -169.181 Base-Backbone interact. energy: -3.489 local terms energy: -213.867743 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -32.834 tors. eta vs tors. theta energy: -47.135 Dist. restrs. and SS energy: -127.800 (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: 169 Temperature: 1.050000 Total energy: -767.200940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.200940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.400940 (E_RNA) where: Base-Base interactions energy: -419.674 where: short stacking energy: -164.234 Base-Backbone interact. energy: -3.291 local terms energy: -216.436186 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -41.795 flat angles P-C4'-P energy: -35.857 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -767.471179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.471179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.671179 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -169.119 Base-Backbone interact. energy: -3.165 local terms energy: -206.712900 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -42.739 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -47.979 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: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -753.048853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.048853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.048853 (E_RNA) where: Base-Base interactions energy: -414.994 where: short stacking energy: -164.151 Base-Backbone interact. energy: -4.114 local terms energy: -207.941357 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -42.444 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -742.009366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.009366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.409366 (E_RNA) where: Base-Base interactions energy: -405.214 where: short stacking energy: -156.575 Base-Backbone interact. energy: -2.952 local terms energy: -204.243661 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -40.626 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -44.548 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: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -750.586214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.586214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.786214 (E_RNA) where: Base-Base interactions energy: -415.423 where: short stacking energy: -162.046 Base-Backbone interact. energy: 0.289 local terms energy: -207.652197 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -46.996 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -745.785723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.785723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.985723 (E_RNA) where: Base-Base interactions energy: -406.516 where: short stacking energy: -159.635 Base-Backbone interact. energy: -3.730 local terms energy: -207.739745 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -741.125235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.125235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.325235 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -158.282 Base-Backbone interact. energy: -2.990 local terms energy: -207.906326 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -774.429300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.429300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.629300 (E_RNA) where: Base-Base interactions energy: -431.338 where: short stacking energy: -171.042 Base-Backbone interact. energy: -3.185 local terms energy: -212.105902 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -35.016 tors. eta vs tors. theta energy: -48.612 Dist. restrs. and SS energy: -127.800 (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: 170 Temperature: 0.950000 Total energy: -771.695438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.695438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.895438 (E_RNA) where: Base-Base interactions energy: -430.427 where: short stacking energy: -173.248 Base-Backbone interact. energy: -3.484 local terms energy: -209.984003 where: bonds (distance) C4'-P energy: -44.027 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -45.094 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -767.906168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.906168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.106168 (E_RNA) where: Base-Base interactions energy: -427.898 where: short stacking energy: -166.570 Base-Backbone interact. energy: -3.096 local terms energy: -209.112587 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -760.530873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.530873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.730873 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -165.905 Base-Backbone interact. energy: -2.933 local terms energy: -211.094136 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -41.470 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -46.863 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -761.742411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.742411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.942411 (E_RNA) where: Base-Base interactions energy: -415.706 where: short stacking energy: -164.402 Base-Backbone interact. energy: -3.009 local terms energy: -215.227395 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -34.214 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -759.518758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.518758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.318758 (E_RNA) where: Base-Base interactions energy: -411.708 where: short stacking energy: -155.296 Base-Backbone interact. energy: -3.193 local terms energy: -211.418535 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -40.378 flat angles P-C4'-P energy: -30.729 tors. eta vs tors. theta energy: -47.159 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: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -755.138556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.138556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.338556 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -155.437 Base-Backbone interact. energy: -3.109 local terms energy: -211.238940 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.788 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: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -748.533239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.533239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.733239 (E_RNA) where: Base-Base interactions energy: -415.134 where: short stacking energy: -163.429 Base-Backbone interact. energy: -2.281 local terms energy: -203.318043 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -36.283 flat angles C4'-P-C4' energy: -43.013 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -730.151213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.151213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.351213 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -155.808 Base-Backbone interact. energy: -3.115 local terms energy: -198.146655 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -36.920 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -44.377 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -738.710532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.710532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.910532 (E_RNA) where: Base-Base interactions energy: -411.601 where: short stacking energy: -157.060 Base-Backbone interact. energy: -1.252 local terms energy: -198.058208 where: bonds (distance) C4'-P energy: -45.633 bonds (distance) P-C4' energy: -40.552 flat angles C4'-P-C4' energy: -39.537 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -773.436804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.436804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.636804 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -169.134 Base-Backbone interact. energy: -2.940 local terms energy: -213.364389 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -35.918 tors. eta vs tors. theta energy: -48.592 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -774.473891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.473891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.673891 (E_RNA) where: Base-Base interactions energy: -429.008 where: short stacking energy: -170.576 Base-Backbone interact. energy: -2.928 local terms energy: -214.736995 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -769.467842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.467842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.667842 (E_RNA) where: Base-Base interactions energy: -424.642 where: short stacking energy: -170.034 Base-Backbone interact. energy: -3.334 local terms energy: -213.691673 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -39.614 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -48.031 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -755.435337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.435337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.235337 (E_RNA) where: Base-Base interactions energy: -409.473 where: short stacking energy: -164.387 Base-Backbone interact. energy: -2.936 local terms energy: -209.826708 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -41.831 flat angles P-C4'-P energy: -32.861 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -760.645291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.645291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.845291 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -161.770 Base-Backbone interact. energy: -2.942 local terms energy: -213.835442 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -748.862064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.862064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.462064 (E_RNA) where: Base-Base interactions energy: -405.357 where: short stacking energy: -156.516 Base-Backbone interact. energy: -2.456 local terms energy: -209.649069 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -44.180 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: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -742.585751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.585751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.585751 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -158.040 Base-Backbone interact. energy: -3.079 local terms energy: -210.164328 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -744.343994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.343994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.343994 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -163.027 Base-Backbone interact. energy: -2.990 local terms energy: -202.524910 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -42.971 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -742.516738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.516738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.716738 (E_RNA) where: Base-Base interactions energy: -404.237 where: short stacking energy: -153.403 Base-Backbone interact. energy: -3.086 local terms energy: -207.393609 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -32.908 tors. eta vs tors. theta energy: -43.760 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -737.432534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.432534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.432534 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -153.544 Base-Backbone interact. energy: -3.106 local terms energy: -209.469505 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -763.301848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.301848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.701848 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -164.660 Base-Backbone interact. energy: -4.020 local terms energy: -212.346905 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -42.952 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -47.492 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: 2, replica: 5 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -772.214492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.214492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.414492 (E_RNA) where: Base-Base interactions energy: -429.210 where: short stacking energy: -171.210 Base-Backbone interact. energy: -2.654 local terms energy: -212.550319 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -762.087051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.087051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.087051 (E_RNA) where: Base-Base interactions energy: -421.162 where: short stacking energy: -171.740 Base-Backbone interact. energy: -3.004 local terms energy: -211.920481 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -770.980750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.980750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.580750 (E_RNA) where: Base-Base interactions energy: -426.949 where: short stacking energy: -170.596 Base-Backbone interact. energy: -2.934 local terms energy: -209.697628 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -32.814 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -758.115321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.115321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.715321 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -164.634 Base-Backbone interact. energy: -0.954 local terms energy: -209.490208 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -43.608 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: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -744.467489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.467489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.867489 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -154.536 Base-Backbone interact. energy: -3.940 local terms energy: -204.184023 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -40.597 flat angles P-C4'-P energy: -32.644 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -749.818331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.818331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.218331 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -154.389 Base-Backbone interact. energy: -3.678 local terms energy: -209.989091 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -34.693 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: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -748.404479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.404479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.204479 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -159.850 Base-Backbone interact. energy: -3.534 local terms energy: -205.866757 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -45.394 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -737.607908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.607908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.607908 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -159.086 Base-Backbone interact. energy: -2.934 local terms energy: -205.528808 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -733.329567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.129567 (E_RNA) where: Base-Base interactions energy: -403.669 where: short stacking energy: -150.992 Base-Backbone interact. energy: -2.055 local terms energy: -203.405626 where: bonds (distance) C4'-P energy: -45.206 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -42.354 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -773.010180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.010180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.210180 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -171.483 Base-Backbone interact. energy: -3.516 local terms energy: -215.091173 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -49.042 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -765.453669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.453669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453669 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -165.365 Base-Backbone interact. energy: -3.666 local terms energy: -214.282696 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -767.464328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.464328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.664328 (E_RNA) where: Base-Base interactions energy: -423.909 where: short stacking energy: -167.913 Base-Backbone interact. energy: -3.057 local terms energy: -212.698857 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -127.800 (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: 173 Temperature: 1.050000 Total energy: -762.551115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.551115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.751115 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -174.012 Base-Backbone interact. energy: -3.671 local terms energy: -209.837245 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -29.744 tors. eta vs tors. theta energy: -48.447 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: 5, replica: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -764.913253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.913253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.113253 (E_RNA) where: Base-Base interactions energy: -424.319 where: short stacking energy: -165.529 Base-Backbone interact. energy: -1.998 local terms energy: -210.796512 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -46.905 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -749.999054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.999054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.199054 (E_RNA) where: Base-Base interactions energy: -412.177 where: short stacking energy: -158.824 Base-Backbone interact. energy: -3.532 local terms energy: -206.489985 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -33.031 tors. eta vs tors. theta energy: -43.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -751.245593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.245593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.445593 (E_RNA) where: Base-Base interactions energy: -413.573 where: short stacking energy: -164.932 Base-Backbone interact. energy: -2.879 local terms energy: -206.993268 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -42.291 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -47.190 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: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -753.612257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.612257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.812257 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -158.974 Base-Backbone interact. energy: -2.974 local terms energy: -206.714200 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -42.038 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -43.744 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -744.226089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.226089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.626089 (E_RNA) where: Base-Base interactions energy: -414.772 where: short stacking energy: -161.646 Base-Backbone interact. energy: -3.084 local terms energy: -196.769469 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -38.542 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -46.327 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -745.271914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.271914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.271914 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -158.857 Base-Backbone interact. energy: -3.002 local terms energy: -209.535273 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -40.322 flat angles C4'-P-C4' energy: -43.086 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -48.346 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -774.110829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.110829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.110829 (E_RNA) where: Base-Base interactions energy: -430.525 where: short stacking energy: -171.627 Base-Backbone interact. energy: -3.045 local terms energy: -214.540701 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -44.673 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -773.858919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.858919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.058919 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -168.012 Base-Backbone interact. energy: -2.958 local terms energy: -217.658096 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -36.164 tors. eta vs tors. theta energy: -47.921 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: 3, replica: 5 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -763.733822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.733822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.933822 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -165.181 Base-Backbone interact. energy: -3.166 local terms energy: -213.792823 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -756.925432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.925432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.925432 (E_RNA) where: Base-Base interactions energy: -420.152 where: short stacking energy: -170.094 Base-Backbone interact. energy: -3.242 local terms energy: -207.530812 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -44.346 flat angles P-C4'-P energy: -31.581 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: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -754.693804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.693804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.293804 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -160.231 Base-Backbone interact. energy: -2.983 local terms energy: -208.861331 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -42.659 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: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -753.615711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.615711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.215711 (E_RNA) where: Base-Base interactions energy: -419.147 where: short stacking energy: -157.532 Base-Backbone interact. energy: -2.990 local terms energy: -200.079506 where: bonds (distance) C4'-P energy: -42.656 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -44.669 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: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -738.391308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.391308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.991308 (E_RNA) where: Base-Base interactions energy: -397.316 where: short stacking energy: -145.191 Base-Backbone interact. energy: -3.052 local terms energy: -206.623083 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -43.799 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -44.357 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -749.036403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.036403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.036403 (E_RNA) where: Base-Base interactions energy: -412.330 where: short stacking energy: -161.939 Base-Backbone interact. energy: -2.258 local terms energy: -208.448120 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -32.316 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: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -738.875818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.875818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.075818 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -161.030 Base-Backbone interact. energy: -3.102 local terms energy: -203.039624 where: bonds (distance) C4'-P energy: -42.304 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -42.345 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -744.371939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.371939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571939 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -163.541 Base-Backbone interact. energy: -3.319 local terms energy: -196.105956 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -768.673390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.673390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.873390 (E_RNA) where: Base-Base interactions energy: -421.880 where: short stacking energy: -168.268 Base-Backbone interact. energy: -3.171 local terms energy: -215.822790 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -35.941 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: -127.800 (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: 175 Temperature: 0.950000 Total energy: -775.286531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.286531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.486531 (E_RNA) where: Base-Base interactions energy: -429.234 where: short stacking energy: -170.196 Base-Backbone interact. energy: -2.942 local terms energy: -215.310479 where: bonds (distance) C4'-P energy: -43.303 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -42.715 flat angles P-C4'-P energy: -36.269 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: -127.800 (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: 175 Temperature: 1.000000 Total energy: -766.888450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.888450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088450 (E_RNA) where: Base-Base interactions energy: -420.872 where: short stacking energy: -164.244 Base-Backbone interact. energy: -3.262 local terms energy: -214.954396 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -761.795738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.795738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.595738 (E_RNA) where: Base-Base interactions energy: -411.791 where: short stacking energy: -155.943 Base-Backbone interact. energy: -3.582 local terms energy: -213.222689 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -43.398 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -47.133 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: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -762.764181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.764181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.964181 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -165.194 Base-Backbone interact. energy: -3.034 local terms energy: -212.896305 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -44.742 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: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -749.290089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.290089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.890089 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -165.182 Base-Backbone interact. energy: -1.362 local terms energy: -201.641336 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -43.629 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -755.260734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.260734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.860734 (E_RNA) where: Base-Base interactions energy: -413.061 where: short stacking energy: -156.115 Base-Backbone interact. energy: -3.181 local terms energy: -207.617895 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -44.564 flat angles P-C4'-P energy: -30.778 tors. eta vs tors. theta energy: -43.518 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: 8, replica: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -749.799617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.799617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.199617 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -160.576 Base-Backbone interact. energy: -3.477 local terms energy: -204.537313 where: bonds (distance) C4'-P energy: -37.518 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -34.205 tors. eta vs tors. theta energy: -44.173 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -748.984038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.984038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.184038 (E_RNA) where: Base-Base interactions energy: -411.572 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.753 local terms energy: -208.858747 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -34.251 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: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -737.196423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.196423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.196423 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -156.048 Base-Backbone interact. energy: -3.115 local terms energy: -204.810324 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.583 flat angles P-C4'-P energy: -32.371 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -775.900452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.900452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.100452 (E_RNA) where: Base-Base interactions energy: -426.367 where: short stacking energy: -166.944 Base-Backbone interact. energy: -3.077 local terms energy: -218.656691 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -35.590 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -767.575405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.575405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.775405 (E_RNA) where: Base-Base interactions energy: -426.120 where: short stacking energy: -174.253 Base-Backbone interact. energy: -3.788 local terms energy: -209.867893 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -771.737457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.737457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.937457 (E_RNA) where: Base-Base interactions energy: -427.060 where: short stacking energy: -168.879 Base-Backbone interact. energy: -2.872 local terms energy: -214.006094 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -33.802 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: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -767.873976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.873976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.073976 (E_RNA) where: Base-Base interactions energy: -425.218 where: short stacking energy: -169.663 Base-Backbone interact. energy: -3.071 local terms energy: -211.785349 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -40.426 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: -127.800 (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: 176 Temperature: 1.100000 Total energy: -757.734148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.734148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.334148 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -159.539 Base-Backbone interact. energy: -3.366 local terms energy: -214.469647 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -42.334 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -48.040 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: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -755.786554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.786554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.586554 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -168.539 Base-Backbone interact. energy: -2.857 local terms energy: -214.230631 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -749.493285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.493285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.693285 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -159.009 Base-Backbone interact. energy: -3.036 local terms energy: -214.958807 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -742.504603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.504603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.504603 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -156.801 Base-Backbone interact. energy: -3.561 local terms energy: -208.370709 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -745.180920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.180920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.780920 (E_RNA) where: Base-Base interactions energy: -403.599 where: short stacking energy: -161.168 Base-Backbone interact. energy: -2.974 local terms energy: -207.207113 where: bonds (distance) C4'-P energy: -43.781 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.088 flat angles P-C4'-P energy: -33.202 tors. eta vs tors. theta energy: -42.960 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -738.931971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.931971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.931971 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -158.846 Base-Backbone interact. energy: -3.565 local terms energy: -207.757826 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -774.585466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.585466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.785466 (E_RNA) where: Base-Base interactions energy: -428.952 where: short stacking energy: -170.060 Base-Backbone interact. energy: -2.527 local terms energy: -215.306653 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -44.138 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -771.748086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.748086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.748086 (E_RNA) where: Base-Base interactions energy: -429.219 where: short stacking energy: -169.994 Base-Backbone interact. energy: -2.527 local terms energy: -214.002315 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -762.731382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.731382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.931382 (E_RNA) where: Base-Base interactions energy: -423.489 where: short stacking energy: -171.452 Base-Backbone interact. energy: -3.179 local terms energy: -208.263197 where: bonds (distance) C4'-P energy: -46.569 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -41.552 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: -127.800 (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: 177 Temperature: 1.050000 Total energy: -763.380214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.380214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.580214 (E_RNA) where: Base-Base interactions energy: -421.061 where: short stacking energy: -161.737 Base-Backbone interact. energy: -2.136 local terms energy: -212.383318 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -762.841273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.841273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.441273 (E_RNA) where: Base-Base interactions energy: -420.618 where: short stacking energy: -169.170 Base-Backbone interact. energy: -2.984 local terms energy: -207.839039 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -39.220 flat angles C4'-P-C4' energy: -42.738 flat angles P-C4'-P energy: -33.215 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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -759.957891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.957891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.157891 (E_RNA) where: Base-Base interactions energy: -418.950 where: short stacking energy: -162.266 Base-Backbone interact. energy: -2.876 local terms energy: -210.331646 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.258 flat angles P-C4'-P energy: -34.636 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -745.848723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.848723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.448723 (E_RNA) where: Base-Base interactions energy: -399.503 where: short stacking energy: -153.069 Base-Backbone interact. energy: -2.956 local terms energy: -211.989090 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -45.175 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -46.054 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -745.659977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.659977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.059977 (E_RNA) where: Base-Base interactions energy: -408.562 where: short stacking energy: -152.112 Base-Backbone interact. energy: -3.020 local terms energy: -204.478799 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -41.206 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -45.002 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: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -736.024313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.024313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.824313 (E_RNA) where: Base-Base interactions energy: -400.895 where: short stacking energy: -163.652 Base-Backbone interact. energy: -2.847 local terms energy: -199.082927 where: bonds (distance) C4'-P energy: -39.530 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -44.882 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -730.839003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.839003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.039003 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -158.860 Base-Backbone interact. energy: -3.135 local terms energy: -196.494012 where: bonds (distance) C4'-P energy: -41.020 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -30.414 tors. eta vs tors. theta energy: -44.328 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: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -772.222073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.422073 (E_RNA) where: Base-Base interactions energy: -429.766 where: short stacking energy: -171.045 Base-Backbone interact. energy: -3.609 local terms energy: -211.047125 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -41.391 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -768.259103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.259103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.459103 (E_RNA) where: Base-Base interactions energy: -423.415 where: short stacking energy: -165.016 Base-Backbone interact. energy: -2.943 local terms energy: -214.101322 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -766.403293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.403293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.603293 (E_RNA) where: Base-Base interactions energy: -423.051 where: short stacking energy: -169.778 Base-Backbone interact. energy: -2.918 local terms energy: -212.634817 where: bonds (distance) C4'-P energy: -46.577 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -44.151 flat angles P-C4'-P energy: -35.349 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -758.842162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.842162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.842162 (E_RNA) where: Base-Base interactions energy: -419.079 where: short stacking energy: -169.476 Base-Backbone interact. energy: -2.241 local terms energy: -211.522617 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -759.501338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.501338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.701338 (E_RNA) where: Base-Base interactions energy: -420.309 where: short stacking energy: -165.646 Base-Backbone interact. energy: -2.893 local terms energy: -208.498860 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -49.049 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: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -744.982462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.982462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.182462 (E_RNA) where: Base-Base interactions energy: -405.436 where: short stacking energy: -159.136 Base-Backbone interact. energy: -2.993 local terms energy: -208.754317 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -43.884 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -28.606 tors. eta vs tors. theta energy: -44.652 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: 178 Temperature: 1.200000 Total energy: -763.313327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.313327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.513327 (E_RNA) where: Base-Base interactions energy: -414.819 where: short stacking energy: -165.430 Base-Backbone interact. energy: -3.930 local terms energy: -216.763652 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: -127.800 (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: 178 Temperature: 1.250000 Total energy: -751.884123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.884123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.284123 (E_RNA) where: Base-Base interactions energy: -404.541 where: short stacking energy: -152.095 Base-Backbone interact. energy: -3.092 local terms energy: -214.650969 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -43.757 flat angles P-C4'-P energy: -32.385 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -740.307378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.307378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.307378 (E_RNA) where: Base-Base interactions energy: -405.269 where: short stacking energy: -152.449 Base-Backbone interact. energy: -2.944 local terms energy: -206.094519 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -744.747278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.747278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.747278 (E_RNA) where: Base-Base interactions energy: -410.961 where: short stacking energy: -165.745 Base-Backbone interact. energy: -3.542 local terms energy: -204.243934 where: bonds (distance) C4'-P energy: -42.804 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -38.868 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -773.753719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.753719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.953719 (E_RNA) where: Base-Base interactions energy: -425.152 where: short stacking energy: -167.473 Base-Backbone interact. energy: -2.510 local terms energy: -218.292010 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -43.431 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -769.556854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.556854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.756854 (E_RNA) where: Base-Base interactions energy: -420.757 where: short stacking energy: -168.167 Base-Backbone interact. energy: -3.599 local terms energy: -217.400832 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -43.048 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: -127.800 (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: 179 Temperature: 1.000000 Total energy: -761.326835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.326835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.526835 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -166.673 Base-Backbone interact. energy: -2.676 local terms energy: -208.341560 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -40.158 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: -127.800 (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: 179 Temperature: 1.050000 Total energy: -764.414292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.414292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.614292 (E_RNA) where: Base-Base interactions energy: -422.509 where: short stacking energy: -168.462 Base-Backbone interact. energy: -2.422 local terms energy: -211.682571 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -759.295018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.295018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.295018 (E_RNA) where: Base-Base interactions energy: -421.089 where: short stacking energy: -166.445 Base-Backbone interact. energy: -3.136 local terms energy: -209.069631 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -763.702677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.702677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.302677 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -164.590 Base-Backbone interact. energy: -2.983 local terms energy: -214.068485 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -44.876 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -752.404198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.404198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.404198 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -160.341 Base-Backbone interact. energy: -4.219 local terms energy: -211.330907 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -743.395347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.395347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.995347 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -157.344 Base-Backbone interact. energy: -3.303 local terms energy: -204.505538 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -44.547 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: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -734.805285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.805285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.805285 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -156.122 Base-Backbone interact. energy: -3.754 local terms energy: -197.165073 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -42.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -743.647641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.647641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.247641 (E_RNA) where: Base-Base interactions energy: -407.382 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.992 local terms energy: -203.873576 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -30.800 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: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -772.867441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.867441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.067441 (E_RNA) where: Base-Base interactions energy: -426.007 where: short stacking energy: -163.300 Base-Backbone interact. energy: -2.788 local terms energy: -216.273192 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -44.895 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -45.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -764.310761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.310761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.310761 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -165.305 Base-Backbone interact. energy: -3.233 local terms energy: -212.959599 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -767.624502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.624502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.824502 (E_RNA) where: Base-Base interactions energy: -420.234 where: short stacking energy: -164.670 Base-Backbone interact. energy: -2.601 local terms energy: -216.989435 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -44.180 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -764.432399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.432399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.632399 (E_RNA) where: Base-Base interactions energy: -423.122 where: short stacking energy: -166.896 Base-Backbone interact. energy: -2.945 local terms energy: -210.564937 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -45.446 flat angles P-C4'-P energy: -33.032 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -759.080187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.880187 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -165.212 Base-Backbone interact. energy: -3.337 local terms energy: -209.243059 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -756.356914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.356914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.956914 (E_RNA) where: Base-Base interactions energy: -417.101 where: short stacking energy: -160.428 Base-Backbone interact. energy: -2.922 local terms energy: -204.933679 where: bonds (distance) C4'-P energy: -44.636 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -44.964 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -755.188556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.188556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.388556 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -159.501 Base-Backbone interact. energy: -2.961 local terms energy: -211.003699 where: bonds (distance) C4'-P energy: -47.583 bonds (distance) P-C4' energy: -44.145 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -745.675047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.675047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.875047 (E_RNA) where: Base-Base interactions energy: -417.105 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.455 local terms energy: -200.314812 where: bonds (distance) C4'-P energy: -45.951 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -41.397 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: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -740.974116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.974116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.774116 (E_RNA) where: Base-Base interactions energy: -399.294 where: short stacking energy: -158.640 Base-Backbone interact. energy: -2.940 local terms energy: -205.540376 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -43.207 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -726.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.695150 (E_RNA) where: Base-Base interactions energy: -391.467 where: short stacking energy: -152.975 Base-Backbone interact. energy: -3.512 local terms energy: -205.717076 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -31.118 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -769.916087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.916087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.116087 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -168.081 Base-Backbone interact. energy: -3.322 local terms energy: -213.032391 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -41.864 flat angles C4'-P-C4' energy: -42.551 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: -127.800 (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: 181 Temperature: 0.950000 Total energy: -775.065994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.065994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.265994 (E_RNA) where: Base-Base interactions energy: -424.809 where: short stacking energy: -169.668 Base-Backbone interact. energy: -2.976 local terms energy: -219.481742 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -35.938 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -765.254300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.254300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.454300 (E_RNA) where: Base-Base interactions energy: -425.364 where: short stacking energy: -163.238 Base-Backbone interact. energy: -3.479 local terms energy: -208.610884 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -43.800 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: -45.664 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -770.199277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.199277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.399277 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -172.434 Base-Backbone interact. energy: -3.209 local terms energy: -212.949234 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -32.050 tors. eta vs tors. theta energy: -47.906 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: 5, replica: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -759.470543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.470543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.670543 (E_RNA) where: Base-Base interactions energy: -420.657 where: short stacking energy: -165.702 Base-Backbone interact. energy: -3.029 local terms energy: -207.984230 where: bonds (distance) C4'-P energy: -46.478 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -40.336 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -762.335666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.335666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.535666 (E_RNA) where: Base-Base interactions energy: -423.485 where: short stacking energy: -165.528 Base-Backbone interact. energy: -3.011 local terms energy: -208.039679 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -39.093 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -47.634 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: 7, replica: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -751.603466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.603466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.603466 (E_RNA) where: Base-Base interactions energy: -413.172 where: short stacking energy: -158.055 Base-Backbone interact. energy: -2.846 local terms energy: -209.585102 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -44.766 flat angles P-C4'-P energy: -29.792 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -746.563247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.563247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.563247 (E_RNA) where: Base-Base interactions energy: -416.079 where: short stacking energy: -168.374 Base-Backbone interact. energy: -2.930 local terms energy: -201.553722 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -40.680 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -742.115324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.115324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.115324 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -159.872 Base-Backbone interact. energy: -2.775 local terms energy: -201.707678 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -728.828323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.828323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.828323 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -160.249 Base-Backbone interact. energy: -3.183 local terms energy: -198.963707 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -29.033 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -769.677195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.677195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.877195 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -167.687 Base-Backbone interact. energy: -2.351 local terms energy: -214.632086 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: -127.800 (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: 182 Temperature: 0.950000 Total energy: -768.425432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.425432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.625432 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -166.759 Base-Backbone interact. energy: -3.296 local terms energy: -215.769431 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -767.861527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.861527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.861527 (E_RNA) where: Base-Base interactions energy: -425.675 where: short stacking energy: -167.886 Base-Backbone interact. energy: -2.987 local terms energy: -213.198869 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -768.762245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.762245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.962245 (E_RNA) where: Base-Base interactions energy: -424.086 where: short stacking energy: -167.019 Base-Backbone interact. energy: -3.479 local terms energy: -213.396794 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -43.536 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -48.284 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: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -761.968128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.968128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.168128 (E_RNA) where: Base-Base interactions energy: -425.914 where: short stacking energy: -168.703 Base-Backbone interact. energy: -3.337 local terms energy: -204.917325 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -31.523 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: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -752.959787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.959787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.159787 (E_RNA) where: Base-Base interactions energy: -414.072 where: short stacking energy: -159.107 Base-Backbone interact. energy: -2.881 local terms energy: -208.206393 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -41.247 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -45.846 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: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -747.133127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.133127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.133127 (E_RNA) where: Base-Base interactions energy: -406.702 where: short stacking energy: -161.291 Base-Backbone interact. energy: -3.539 local terms energy: -210.891731 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -736.614696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.614696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.614696 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -158.960 Base-Backbone interact. energy: -3.045 local terms energy: -203.857659 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -740.011816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.011816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.011816 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -156.163 Base-Backbone interact. energy: -1.550 local terms energy: -208.170714 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -742.850507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.850507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.050507 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -156.833 Base-Backbone interact. energy: -4.258 local terms energy: -202.159617 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -41.089 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -43.113 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: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -770.371865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.371865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.571865 (E_RNA) where: Base-Base interactions energy: -425.472 where: short stacking energy: -167.869 Base-Backbone interact. energy: -3.335 local terms energy: -213.765155 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -33.098 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: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -769.737124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.737124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.937124 (E_RNA) where: Base-Base interactions energy: -425.766 where: short stacking energy: -170.552 Base-Backbone interact. energy: -2.602 local terms energy: -213.569419 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -769.318244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.318244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.518244 (E_RNA) where: Base-Base interactions energy: -426.787 where: short stacking energy: -167.062 Base-Backbone interact. energy: -3.270 local terms energy: -211.461558 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -763.156642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.156642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.956642 (E_RNA) where: Base-Base interactions energy: -410.236 where: short stacking energy: -167.638 Base-Backbone interact. energy: -2.962 local terms energy: -216.758344 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -49.100 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: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -757.859222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.859222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.659222 (E_RNA) where: Base-Base interactions energy: -408.568 where: short stacking energy: -157.947 Base-Backbone interact. energy: -6.270 local terms energy: -209.821923 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -32.988 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -759.236608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.236608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.436608 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -160.531 Base-Backbone interact. energy: -3.195 local terms energy: -210.327135 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: -127.800 (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: 183 Temperature: 1.200000 Total energy: -748.617337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.617337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.417337 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -152.425 Base-Backbone interact. energy: 0.427 local terms energy: -215.061064 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -752.066846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.066846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.266846 (E_RNA) where: Base-Base interactions energy: -414.006 where: short stacking energy: -165.699 Base-Backbone interact. energy: -3.048 local terms energy: -207.212905 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -46.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -748.320446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.520446 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -156.017 Base-Backbone interact. energy: -3.033 local terms energy: -213.981082 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -43.702 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -741.915955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.915955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.115955 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -164.103 Base-Backbone interact. energy: -3.219 local terms energy: -199.750474 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -771.411739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.411739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.611739 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -165.155 Base-Backbone interact. energy: -3.966 local terms energy: -213.529026 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -34.440 tors. eta vs tors. theta energy: -46.589 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: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -771.246903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.246903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.446903 (E_RNA) where: Base-Base interactions energy: -424.718 where: short stacking energy: -169.892 Base-Backbone interact. energy: -3.228 local terms energy: -215.500410 where: bonds (distance) C4'-P energy: -45.380 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -761.499774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.499774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.699774 (E_RNA) where: Base-Base interactions energy: -421.876 where: short stacking energy: -167.527 Base-Backbone interact. energy: -2.879 local terms energy: -208.945611 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -43.027 flat angles C4'-P-C4' energy: -44.673 flat angles P-C4'-P energy: -30.186 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -762.116728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.116728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.316728 (E_RNA) where: Base-Base interactions energy: -416.302 where: short stacking energy: -160.200 Base-Backbone interact. energy: -3.467 local terms energy: -214.547121 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -47.876 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -762.152683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.152683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.952683 (E_RNA) where: Base-Base interactions energy: -415.592 where: short stacking energy: -162.536 Base-Backbone interact. energy: -2.995 local terms energy: -210.365200 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -44.981 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: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -761.601179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.601179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.201179 (E_RNA) where: Base-Base interactions energy: -412.866 where: short stacking energy: -157.233 Base-Backbone interact. energy: -3.004 local terms energy: -214.331172 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -47.170 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: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -742.645536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.645536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.845536 (E_RNA) where: Base-Base interactions energy: -403.036 where: short stacking energy: -162.605 Base-Backbone interact. energy: -2.995 local terms energy: -208.813994 where: bonds (distance) C4'-P energy: -44.850 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -31.811 tors. eta vs tors. theta energy: -44.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -745.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.506781 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -166.766 Base-Backbone interact. energy: -1.844 local terms energy: -200.884326 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -31.280 tors. eta vs tors. theta energy: -43.561 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: 9, replica: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -753.589315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.589315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.589315 (E_RNA) where: Base-Base interactions energy: -418.016 where: short stacking energy: -164.412 Base-Backbone interact. energy: -2.957 local terms energy: -206.616112 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -33.503 tors. eta vs tors. theta energy: -42.311 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -729.955213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.955213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.355213 (E_RNA) where: Base-Base interactions energy: -396.203 where: short stacking energy: -155.643 Base-Backbone interact. energy: -2.633 local terms energy: -201.519152 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -45.234 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -42.366 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -774.044989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.044989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.244989 (E_RNA) where: Base-Base interactions energy: -425.315 where: short stacking energy: -166.345 Base-Backbone interact. energy: -2.798 local terms energy: -218.132260 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -44.571 flat angles P-C4'-P energy: -34.247 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: 2, replica: 5 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -759.839653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.839653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.639653 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -164.940 Base-Backbone interact. energy: -3.334 local terms energy: -210.812511 where: bonds (distance) C4'-P energy: -47.019 bonds (distance) P-C4' energy: -43.422 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -46.975 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: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -757.446522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.446522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.646522 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -166.262 Base-Backbone interact. energy: -2.903 local terms energy: -201.420840 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -40.313 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: -127.800 (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: 185 Temperature: 1.050000 Total energy: -757.598062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.598062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.198062 (E_RNA) where: Base-Base interactions energy: -409.805 where: short stacking energy: -163.695 Base-Backbone interact. energy: -3.688 local terms energy: -212.705789 where: bonds (distance) C4'-P energy: -42.533 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -35.786 tors. eta vs tors. theta energy: -46.865 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -755.691478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.691478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.891478 (E_RNA) where: Base-Base interactions energy: -416.895 where: short stacking energy: -166.372 Base-Backbone interact. energy: -2.725 local terms energy: -208.271421 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -41.613 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: -127.800 (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: 185 Temperature: 1.150000 Total energy: -752.019961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.019961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.019961 (E_RNA) where: Base-Base interactions energy: -412.160 where: short stacking energy: -154.387 Base-Backbone interact. energy: -3.262 local terms energy: -210.597643 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -45.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -760.275712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.275712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.475712 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -169.220 Base-Backbone interact. energy: -2.448 local terms energy: -205.050558 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -44.488 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: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -747.663700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.663700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.663700 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -159.896 Base-Backbone interact. energy: -3.499 local terms energy: -206.994099 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -743.917284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.917284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717284 (E_RNA) where: Base-Base interactions energy: -402.714 where: short stacking energy: -156.480 Base-Backbone interact. energy: -3.126 local terms energy: -204.877763 where: bonds (distance) C4'-P energy: -45.558 bonds (distance) P-C4' energy: -41.003 flat angles C4'-P-C4' energy: -40.823 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -44.064 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -740.566943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.566943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.166943 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -150.651 Base-Backbone interact. energy: -3.428 local terms energy: -205.503087 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -39.209 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -42.546 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: 1, replica: 5 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -766.304088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.304088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.504088 (E_RNA) where: Base-Base interactions energy: -425.439 where: short stacking energy: -168.204 Base-Backbone interact. energy: -3.328 local terms energy: -209.736788 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -45.068 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -47.580 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: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -771.005400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.005400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.605400 (E_RNA) where: Base-Base interactions energy: -423.428 where: short stacking energy: -170.010 Base-Backbone interact. energy: -3.090 local terms energy: -213.087383 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -45.432 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -766.661200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.661200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.861200 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -168.997 Base-Backbone interact. energy: -3.724 local terms energy: -212.280206 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -42.662 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -759.468922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.668922 (E_RNA) where: Base-Base interactions energy: -421.063 where: short stacking energy: -164.877 Base-Backbone interact. energy: -2.717 local terms energy: -207.888548 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -31.720 tors. eta vs tors. theta energy: -47.426 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -761.524485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.524485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.324485 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -155.520 Base-Backbone interact. energy: -3.093 local terms energy: -210.700714 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -44.212 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -751.659622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.659622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.659622 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -159.983 Base-Backbone interact. energy: -2.945 local terms energy: -207.333533 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -758.854448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.854448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.654448 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -161.717 Base-Backbone interact. energy: -3.182 local terms energy: -207.047325 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: -124.200 (S_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: 186 Temperature: 1.250000 Total energy: -754.889646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.889646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.889646 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -163.351 Base-Backbone interact. energy: -2.955 local terms energy: -205.337358 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -39.661 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -745.165349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.165349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.165349 (E_RNA) where: Base-Base interactions energy: -406.481 where: short stacking energy: -156.137 Base-Backbone interact. energy: -2.963 local terms energy: -209.721132 where: bonds (distance) C4'-P energy: -44.785 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -42.244 flat angles P-C4'-P energy: -28.191 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -736.570263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.570263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.770263 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -158.074 Base-Backbone interact. energy: -1.590 local terms energy: -202.320956 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -43.986 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: 1, replica: 5 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -766.020632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.020632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.220632 (E_RNA) where: Base-Base interactions energy: -418.161 where: short stacking energy: -166.322 Base-Backbone interact. energy: -3.360 local terms energy: -216.700304 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -33.999 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: -127.800 (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: 187 Temperature: 0.950000 Total energy: -774.346125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.346125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.546125 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -171.806 Base-Backbone interact. energy: -3.217 local terms energy: -212.051030 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -48.205 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: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -765.128525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.128525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.328525 (E_RNA) where: Base-Base interactions energy: -424.485 where: short stacking energy: -170.362 Base-Backbone interact. energy: -3.637 local terms energy: -209.206097 where: bonds (distance) C4'-P energy: -44.151 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: -127.800 (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: 187 Temperature: 1.050000 Total energy: -760.421174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.421174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221174 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -162.116 Base-Backbone interact. energy: -3.908 local terms energy: -210.769377 where: bonds (distance) C4'-P energy: -42.280 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -765.905187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.905187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.105187 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -167.384 Base-Backbone interact. energy: -3.372 local terms energy: -210.557176 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -760.580747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.580747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.980747 (E_RNA) where: Base-Base interactions energy: -413.991 where: short stacking energy: -158.269 Base-Backbone interact. energy: -2.039 local terms energy: -214.950854 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -47.902 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: 7 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -751.024542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.024542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.024542 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -165.088 Base-Backbone interact. energy: -3.007 local terms energy: -211.842599 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -31.309 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -736.831508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.831508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.231508 (E_RNA) where: Base-Base interactions energy: -404.448 where: short stacking energy: -161.996 Base-Backbone interact. energy: -3.198 local terms energy: -199.585702 where: bonds (distance) C4'-P energy: -39.249 bonds (distance) P-C4' energy: -41.890 flat angles C4'-P-C4' energy: -44.009 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -737.482139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.482139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.682139 (E_RNA) where: Base-Base interactions energy: -403.857 where: short stacking energy: -152.970 Base-Backbone interact. energy: -2.527 local terms energy: -203.297612 where: bonds (distance) C4'-P energy: -44.845 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -42.567 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -739.149495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.149495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.349495 (E_RNA) where: Base-Base interactions energy: -403.922 where: short stacking energy: -161.962 Base-Backbone interact. energy: -3.082 local terms energy: -204.345357 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -45.016 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: 1, replica: 5 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -766.453608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.453608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.653608 (E_RNA) where: Base-Base interactions energy: -418.224 where: short stacking energy: -165.482 Base-Backbone interact. energy: -3.211 local terms energy: -217.218851 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -44.242 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -772.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.048274 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -169.161 Base-Backbone interact. energy: -3.215 local terms energy: -218.006199 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -759.034610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.034610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.634610 (E_RNA) where: Base-Base interactions energy: -413.072 where: short stacking energy: -162.089 Base-Backbone interact. energy: -2.375 local terms energy: -212.187708 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -35.117 tors. eta vs tors. theta energy: -44.739 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -759.592366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.592366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792366 (E_RNA) where: Base-Base interactions energy: -426.791 where: short stacking energy: -166.347 Base-Backbone interact. energy: -1.462 local terms energy: -203.539444 where: bonds (distance) C4'-P energy: -43.798 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -29.223 tors. eta vs tors. theta energy: -44.218 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: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -753.219565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.219565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.219565 (E_RNA) where: Base-Base interactions energy: -418.872 where: short stacking energy: -165.324 Base-Backbone interact. energy: -3.054 local terms energy: -205.293711 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -45.265 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: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -750.501306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.501306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.301306 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -156.431 Base-Backbone interact. energy: -3.054 local terms energy: -208.336884 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -40.444 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -43.757 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -748.931673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.931673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.931673 (E_RNA) where: Base-Base interactions energy: -414.422 where: short stacking energy: -166.549 Base-Backbone interact. energy: -3.003 local terms energy: -205.506455 where: bonds (distance) C4'-P energy: -42.954 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -39.077 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -746.766564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.766564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.966564 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -158.212 Base-Backbone interact. energy: -3.150 local terms energy: -205.911920 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -44.221 flat angles C4'-P-C4' energy: -41.894 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -754.936560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.936560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.736560 (E_RNA) where: Base-Base interactions energy: -411.479 where: short stacking energy: -165.537 Base-Backbone interact. energy: -2.859 local terms energy: -207.398775 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -45.598 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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -742.244585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.244585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.844585 (E_RNA) where: Base-Base interactions energy: -402.800 where: short stacking energy: -152.495 Base-Backbone interact. energy: -2.127 local terms energy: -205.917852 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: -131.400 (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: 189 Temperature: 0.900000 Total energy: -765.218101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.218101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.418101 (E_RNA) where: Base-Base interactions energy: -421.937 where: short stacking energy: -165.927 Base-Backbone interact. energy: -3.373 local terms energy: -212.107977 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -770.777581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.777581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.977581 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -168.551 Base-Backbone interact. energy: -2.954 local terms energy: -214.863617 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -46.290 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -760.052809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.052809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.252809 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -160.774 Base-Backbone interact. energy: -2.824 local terms energy: -204.371014 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: -127.800 (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: 189 Temperature: 1.050000 Total energy: -752.565840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.565840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.565840 (E_RNA) where: Base-Base interactions energy: -417.215 where: short stacking energy: -164.152 Base-Backbone interact. energy: -3.071 local terms energy: -206.279239 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -753.785810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.785810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.385810 (E_RNA) where: Base-Base interactions energy: -410.490 where: short stacking energy: -154.815 Base-Backbone interact. energy: -3.003 local terms energy: -208.892542 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -41.675 flat angles P-C4'-P energy: -35.393 tors. eta vs tors. theta energy: -44.125 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: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -757.351678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.351678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.751678 (E_RNA) where: Base-Base interactions energy: -412.148 where: short stacking energy: -163.259 Base-Backbone interact. energy: -3.137 local terms energy: -212.466843 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -34.626 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: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -743.184402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.184402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.384402 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -159.073 Base-Backbone interact. energy: -3.045 local terms energy: -209.913719 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -33.617 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -741.824376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.824376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.024376 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -155.546 Base-Backbone interact. energy: -0.197 local terms energy: -203.004378 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -31.276 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: -127.800 (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: 189 Temperature: 1.300000 Total energy: -749.864019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.864019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.864019 (E_RNA) where: Base-Base interactions energy: -410.272 where: short stacking energy: -160.676 Base-Backbone interact. energy: -2.902 local terms energy: -210.689718 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -747.793771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.793771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.393771 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -162.668 Base-Backbone interact. energy: -2.966 local terms energy: -206.251132 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -44.826 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: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -766.973712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.973712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.173712 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -171.885 Base-Backbone interact. energy: -2.980 local terms energy: -209.541690 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -48.806 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: 2, replica: 5 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -765.951520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.951520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.151520 (E_RNA) where: Base-Base interactions energy: -422.049 where: short stacking energy: -168.318 Base-Backbone interact. energy: -3.367 local terms energy: -212.735161 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -44.285 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -766.682257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.682257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.882257 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -162.353 Base-Backbone interact. energy: -2.977 local terms energy: -215.151845 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -44.295 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -47.115 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: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -759.695641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.695641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.895641 (E_RNA) where: Base-Base interactions energy: -411.443 where: short stacking energy: -162.075 Base-Backbone interact. energy: -3.058 local terms energy: -217.394960 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -44.721 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: -127.800 (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: 190 Temperature: 1.100000 Total energy: -757.848711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.848711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.648711 (E_RNA) where: Base-Base interactions energy: -412.796 where: short stacking energy: -158.416 Base-Backbone interact. energy: -3.025 local terms energy: -208.827006 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -44.736 flat angles P-C4'-P energy: -34.215 tors. eta vs tors. theta energy: -43.758 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: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -760.587553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.587553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.787553 (E_RNA) where: Base-Base interactions energy: -418.194 where: short stacking energy: -166.582 Base-Backbone interact. energy: -3.172 local terms energy: -211.421661 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -743.454574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.454574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.454574 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -163.033 Base-Backbone interact. energy: -3.163 local terms energy: -203.526727 where: bonds (distance) C4'-P energy: -41.037 bonds (distance) P-C4' energy: -44.263 flat angles C4'-P-C4' energy: -42.349 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -752.333838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.333838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.533838 (E_RNA) where: Base-Base interactions energy: -413.353 where: short stacking energy: -164.171 Base-Backbone interact. energy: -3.455 local terms energy: -207.725928 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -42.959 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -743.705012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.705012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.905012 (E_RNA) where: Base-Base interactions energy: -404.987 where: short stacking energy: -161.317 Base-Backbone interact. energy: -3.598 local terms energy: -207.319845 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -725.728628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.728628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.128628 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -147.189 Base-Backbone interact. energy: -3.098 local terms energy: -200.695377 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -41.830 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -771.882768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.882768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082768 (E_RNA) where: Base-Base interactions energy: -433.849 where: short stacking energy: -171.305 Base-Backbone interact. energy: -2.064 local terms energy: -208.170125 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -42.164 flat angles C4'-P-C4' energy: -39.600 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -46.746 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: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -765.547398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.547398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.347398 (E_RNA) where: Base-Base interactions energy: -421.039 where: short stacking energy: -170.011 Base-Backbone interact. energy: -3.063 local terms energy: -208.245145 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -762.160717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.160717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.360717 (E_RNA) where: Base-Base interactions energy: -420.737 where: short stacking energy: -168.138 Base-Backbone interact. energy: -2.891 local terms energy: -210.733228 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -32.530 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: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -762.274200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.274200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.474200 (E_RNA) where: Base-Base interactions energy: -420.865 where: short stacking energy: -163.687 Base-Backbone interact. energy: -5.138 local terms energy: -208.471353 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.077 flat angles P-C4'-P energy: -32.880 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -752.187360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.187360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.387360 (E_RNA) where: Base-Base interactions energy: -413.565 where: short stacking energy: -159.815 Base-Backbone interact. energy: -2.974 local terms energy: -207.848281 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -41.027 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -33.510 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: -127.800 (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: 191 Temperature: 1.150000 Total energy: -752.438878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.038878 (E_RNA) where: Base-Base interactions energy: -405.997 where: short stacking energy: -154.733 Base-Backbone interact. energy: -3.227 local terms energy: -211.814662 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -755.852320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.852320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.052320 (E_RNA) where: Base-Base interactions energy: -414.044 where: short stacking energy: -162.184 Base-Backbone interact. energy: -3.019 local terms energy: -210.989470 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -45.788 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: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -755.032965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.032965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.232965 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -158.745 Base-Backbone interact. energy: -2.581 local terms energy: -209.780339 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -39.226 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -738.787270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.787270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.387270 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -154.170 Base-Backbone interact. energy: -2.290 local terms energy: -201.931167 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -733.021662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.021662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.021662 (E_RNA) where: Base-Base interactions energy: -395.707 where: short stacking energy: -158.185 Base-Backbone interact. energy: -2.820 local terms energy: -208.495262 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -31.541 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -771.526122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.526122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.326122 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -165.041 Base-Backbone interact. energy: -3.197 local terms energy: -213.488244 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -774.505811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.505811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.705811 (E_RNA) where: Base-Base interactions energy: -427.040 where: short stacking energy: -169.230 Base-Backbone interact. energy: -3.282 local terms energy: -216.382920 where: bonds (distance) C4'-P energy: -44.543 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -48.128 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -759.470569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.470569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.670569 (E_RNA) where: Base-Base interactions energy: -417.626 where: short stacking energy: -164.904 Base-Backbone interact. energy: -2.476 local terms energy: -211.568974 where: bonds (distance) C4'-P energy: -44.457 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -761.910929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.910929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.710929 (E_RNA) where: Base-Base interactions energy: -419.732 where: short stacking energy: -166.332 Base-Backbone interact. energy: -3.138 local terms energy: -214.840723 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -45.910 flat angles C4'-P-C4' energy: -41.066 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: -124.200 (S_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: 192 Temperature: 1.100000 Total energy: -761.685722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.685722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.485722 (E_RNA) where: Base-Base interactions energy: -413.507 where: short stacking energy: -158.917 Base-Backbone interact. energy: -4.092 local terms energy: -210.887458 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -41.941 flat angles P-C4'-P energy: -32.425 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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -759.551201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.551201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.751201 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -166.533 Base-Backbone interact. energy: -3.092 local terms energy: -204.378872 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: -127.800 (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: 192 Temperature: 1.200000 Total energy: -749.585118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.585118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.785118 (E_RNA) where: Base-Base interactions energy: -412.555 where: short stacking energy: -163.592 Base-Backbone interact. energy: -3.246 local terms energy: -205.983940 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -29.880 tors. eta vs tors. theta energy: -43.609 Dist. restrs. and SS energy: -127.800 (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: 192 Temperature: 1.250000 Total energy: -742.992820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.992820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.592820 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -158.298 Base-Backbone interact. energy: -3.145 local terms energy: -201.782000 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -40.999 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -45.341 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: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -745.022233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.022233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.222233 (E_RNA) where: Base-Base interactions energy: -412.915 where: short stacking energy: -166.561 Base-Backbone interact. energy: -3.202 local terms energy: -201.104711 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -38.589 flat angles C4'-P-C4' energy: -43.640 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -735.181482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.181482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181482 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -158.474 Base-Backbone interact. energy: -3.558 local terms energy: -201.296970 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -28.556 tors. eta vs tors. theta energy: -44.592 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -768.811088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.811088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.411088 (E_RNA) where: Base-Base interactions energy: -425.238 where: short stacking energy: -167.853 Base-Backbone interact. energy: -3.122 local terms energy: -209.051024 where: bonds (distance) C4'-P energy: -40.706 bonds (distance) P-C4' energy: -40.654 flat angles C4'-P-C4' energy: -44.235 flat angles P-C4'-P energy: -35.293 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: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -776.356430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.356430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.556430 (E_RNA) where: Base-Base interactions energy: -429.233 where: short stacking energy: -171.523 Base-Backbone interact. energy: -2.946 local terms energy: -216.377802 where: bonds (distance) C4'-P energy: -46.121 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: -127.800 (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: 193 Temperature: 1.000000 Total energy: -758.819757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.819757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.019757 (E_RNA) where: Base-Base interactions energy: -423.592 where: short stacking energy: -165.171 Base-Backbone interact. energy: -2.757 local terms energy: -204.670088 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -37.698 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -757.400589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.400589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.800589 (E_RNA) where: Base-Base interactions energy: -414.872 where: short stacking energy: -163.900 Base-Backbone interact. energy: -3.167 local terms energy: -209.761478 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -46.076 Dist. restrs. and SS energy: -129.600 (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: 193 Temperature: 1.100000 Total energy: -759.542376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.542376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.942376 (E_RNA) where: Base-Base interactions energy: -415.734 where: short stacking energy: -165.464 Base-Backbone interact. energy: -3.096 local terms energy: -211.112103 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -45.079 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: 6, replica: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -766.182004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.182004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.382004 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -170.914 Base-Backbone interact. energy: -3.370 local terms energy: -207.822589 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -44.308 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -47.510 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: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -755.305051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.305051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.505051 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -167.399 Base-Backbone interact. energy: -2.439 local terms energy: -209.824415 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -45.926 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -740.303004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.303004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.903004 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -149.543 Base-Backbone interact. energy: -3.312 local terms energy: -208.199400 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -41.396 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -33.723 tors. eta vs tors. theta energy: -44.212 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: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -752.528294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.528294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.728294 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -165.083 Base-Backbone interact. energy: -2.989 local terms energy: -203.512684 where: bonds (distance) C4'-P energy: -41.195 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -46.208 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: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -746.301315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.301315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.301315 (E_RNA) where: Base-Base interactions energy: -412.597 where: short stacking energy: -165.551 Base-Backbone interact. energy: -3.025 local terms energy: -204.679557 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -29.830 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -776.380465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.380465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.580465 (E_RNA) where: Base-Base interactions energy: -428.482 where: short stacking energy: -170.028 Base-Backbone interact. energy: -2.874 local terms energy: -217.224382 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -42.568 flat angles P-C4'-P energy: -35.617 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -770.706225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.906225 (E_RNA) where: Base-Base interactions energy: -428.606 where: short stacking energy: -171.472 Base-Backbone interact. energy: -3.918 local terms energy: -210.382279 where: bonds (distance) C4'-P energy: -44.361 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -42.099 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -758.262821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.262821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.462821 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -168.103 Base-Backbone interact. energy: -2.389 local terms energy: -214.437291 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -42.543 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -46.687 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -760.438102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.438102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.838102 (E_RNA) where: Base-Base interactions energy: -416.996 where: short stacking energy: -163.839 Base-Backbone interact. energy: -3.249 local terms energy: -210.592868 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -41.435 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -33.909 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: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -758.457800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.457800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.057800 (E_RNA) where: Base-Base interactions energy: -413.466 where: short stacking energy: -159.232 Base-Backbone interact. energy: -3.007 local terms energy: -210.584390 where: bonds (distance) C4'-P energy: -46.096 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -43.686 flat angles P-C4'-P energy: -32.552 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: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -757.181384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.181384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.381384 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -161.439 Base-Backbone interact. energy: -1.962 local terms energy: -213.784485 where: bonds (distance) C4'-P energy: -47.462 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -45.210 Dist. restrs. and SS energy: -127.800 (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: 194 Temperature: 1.200000 Total energy: -760.390931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.390931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.390931 (E_RNA) where: Base-Base interactions energy: -423.289 where: short stacking energy: -164.291 Base-Backbone interact. energy: -2.353 local terms energy: -208.748826 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -40.374 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -742.343280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.343280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.543280 (E_RNA) where: Base-Base interactions energy: -406.012 where: short stacking energy: -163.762 Base-Backbone interact. energy: -3.071 local terms energy: -205.459776 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -43.679 flat angles P-C4'-P energy: -30.959 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: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -752.656759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.656759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.656759 (E_RNA) where: Base-Base interactions energy: -420.649 where: short stacking energy: -157.164 Base-Backbone interact. energy: -2.664 local terms energy: -203.344368 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -34.572 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -740.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.196690 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -156.212 Base-Backbone interact. energy: -1.603 local terms energy: -204.764298 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -43.361 flat angles P-C4'-P energy: -30.876 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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -777.496251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.496251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.696251 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -171.531 Base-Backbone interact. energy: -3.255 local terms energy: -215.605139 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -34.308 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -763.125846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.125846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.325846 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -173.149 Base-Backbone interact. energy: -4.027 local terms energy: -211.931944 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -766.095881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.095881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.495881 (E_RNA) where: Base-Base interactions energy: -423.046 where: short stacking energy: -161.493 Base-Backbone interact. energy: -3.117 local terms energy: -210.333470 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -44.712 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -760.372290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.372290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.572290 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -160.177 Base-Backbone interact. energy: -1.715 local terms energy: -207.030594 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -41.717 flat angles C4'-P-C4' energy: -44.070 flat angles P-C4'-P energy: -32.054 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -752.314700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.314700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.914700 (E_RNA) where: Base-Base interactions energy: -411.139 where: short stacking energy: -160.407 Base-Backbone interact. energy: -3.077 local terms energy: -206.698685 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -45.017 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: 6, replica: 10 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -761.889479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.889479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.089479 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -166.792 Base-Backbone interact. energy: -2.961 local terms energy: -209.652666 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -44.907 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -757.162372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.162372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.162372 (E_RNA) where: Base-Base interactions energy: -417.446 where: short stacking energy: -162.895 Base-Backbone interact. energy: -3.287 local terms energy: -210.429896 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -742.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.417094 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -152.659 Base-Backbone interact. energy: -2.972 local terms energy: -202.743481 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: -127.800 (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: 195 Temperature: 1.300000 Total energy: -752.987459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.987459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.387459 (E_RNA) where: Base-Base interactions energy: -411.289 where: short stacking energy: -161.485 Base-Backbone interact. energy: -2.900 local terms energy: -209.198996 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -44.890 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -740.008713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.008713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.408713 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -155.911 Base-Backbone interact. energy: -2.987 local terms energy: -199.768304 where: bonds (distance) C4'-P energy: -37.854 bonds (distance) P-C4' energy: -42.040 flat angles C4'-P-C4' energy: -42.664 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -129.600 (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: 196 Temperature: 0.900000 Total energy: -766.707250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.707250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.907250 (E_RNA) where: Base-Base interactions energy: -421.181 where: short stacking energy: -167.617 Base-Backbone interact. energy: -3.146 local terms energy: -214.580645 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: -127.800 (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: 196 Temperature: 0.950000 Total energy: -776.586165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.586165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.786165 (E_RNA) where: Base-Base interactions energy: -428.187 where: short stacking energy: -170.873 Base-Backbone interact. energy: -3.663 local terms energy: -216.936306 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -46.952 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: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -769.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.977905 (E_RNA) where: Base-Base interactions energy: -426.536 where: short stacking energy: -171.439 Base-Backbone interact. energy: -3.041 local terms energy: -212.400925 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -42.642 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -46.981 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: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -763.554745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.554745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.154745 (E_RNA) where: Base-Base interactions energy: -416.606 where: short stacking energy: -167.642 Base-Backbone interact. energy: -3.942 local terms energy: -211.606784 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -47.201 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -758.541145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.541145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.741145 (E_RNA) where: Base-Base interactions energy: -423.587 where: short stacking energy: -165.095 Base-Backbone interact. energy: -3.172 local terms energy: -203.982476 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -41.565 flat angles C4'-P-C4' energy: -38.341 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -45.631 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: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -755.177049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.177049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.977049 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -160.238 Base-Backbone interact. energy: -3.053 local terms energy: -209.841981 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.121 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -45.926 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -761.084714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.084714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.684714 (E_RNA) where: Base-Base interactions energy: -416.294 where: short stacking energy: -165.166 Base-Backbone interact. energy: -3.067 local terms energy: -210.323219 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -34.387 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: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -751.452223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.452223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.052223 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -159.284 Base-Backbone interact. energy: -3.918 local terms energy: -207.883249 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -41.375 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -46.657 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -750.128590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.128590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.128590 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -162.532 Base-Backbone interact. energy: -3.235 local terms energy: -207.863068 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -40.657 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -740.044312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.044312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.444312 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -157.550 Base-Backbone interact. energy: -3.036 local terms energy: -204.624455 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -45.577 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -766.759541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.759541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.959541 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -173.025 Base-Backbone interact. energy: -2.868 local terms energy: -212.343375 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -32.778 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -773.374354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.374354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.774354 (E_RNA) where: Base-Base interactions energy: -424.893 where: short stacking energy: -162.761 Base-Backbone interact. energy: -3.027 local terms energy: -215.854304 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -33.414 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: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -765.018855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.018855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.618855 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -164.417 Base-Backbone interact. energy: -3.395 local terms energy: -211.812044 where: bonds (distance) C4'-P energy: -46.346 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -28.813 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -769.218253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.218253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.418253 (E_RNA) where: Base-Base interactions energy: -424.472 where: short stacking energy: -165.582 Base-Backbone interact. energy: -2.552 local terms energy: -214.394734 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -34.499 tors. eta vs tors. theta energy: -45.377 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: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -755.135388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.135388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.535388 (E_RNA) where: Base-Base interactions energy: -415.605 where: short stacking energy: -168.255 Base-Backbone interact. energy: -3.020 local terms energy: -206.910160 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -41.490 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -46.217 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: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -747.050734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.050734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.650734 (E_RNA) where: Base-Base interactions energy: -401.370 where: short stacking energy: -151.474 Base-Backbone interact. energy: -3.027 local terms energy: -211.254017 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -32.375 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -756.498489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.498489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.698489 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -166.973 Base-Backbone interact. energy: -3.043 local terms energy: -205.236647 where: bonds (distance) C4'-P energy: -40.273 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -43.754 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -127.800 (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: 197 Temperature: 1.250000 Total energy: -752.050041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.050041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.650041 (E_RNA) where: Base-Base interactions energy: -407.368 where: short stacking energy: -162.499 Base-Backbone interact. energy: -4.064 local terms energy: -209.217939 where: bonds (distance) C4'-P energy: -42.748 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -33.083 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: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -734.253027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.253027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.853027 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -143.309 Base-Backbone interact. energy: -2.318 local terms energy: -206.151962 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -33.363 tors. eta vs tors. theta energy: -40.986 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -755.244510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.244510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.444510 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -158.354 Base-Backbone interact. energy: -3.498 local terms energy: -216.905442 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -34.824 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -766.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.098879 (E_RNA) where: Base-Base interactions energy: -423.462 where: short stacking energy: -170.809 Base-Backbone interact. energy: -3.134 local terms energy: -212.502118 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -47.652 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -769.860772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.860772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.860772 (E_RNA) where: Base-Base interactions energy: -432.329 where: short stacking energy: -163.666 Base-Backbone interact. energy: -2.974 local terms energy: -208.558270 where: bonds (distance) C4'-P energy: -47.790 bonds (distance) P-C4' energy: -41.235 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -767.389439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.389439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.589439 (E_RNA) where: Base-Base interactions energy: -423.514 where: short stacking energy: -169.661 Base-Backbone interact. energy: -2.883 local terms energy: -213.192667 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -31.497 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: 4, replica: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -765.966005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.966005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.166005 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -161.574 Base-Backbone interact. energy: -3.675 local terms energy: -213.204482 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -747.148473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.148473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.548473 (E_RNA) where: Base-Base interactions energy: -406.414 where: short stacking energy: -154.528 Base-Backbone interact. energy: -3.038 local terms energy: -208.096556 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -31.269 tors. eta vs tors. theta energy: -45.685 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: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -747.561120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.561120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.761120 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -163.698 Base-Backbone interact. energy: -1.417 local terms energy: -211.104922 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -40.602 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -46.604 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: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -753.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.891510 (E_RNA) where: Base-Base interactions energy: -409.612 where: short stacking energy: -162.781 Base-Backbone interact. energy: -5.941 local terms energy: -206.338539 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -46.067 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: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -755.995678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.995678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.195678 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -164.079 Base-Backbone interact. energy: -2.687 local terms energy: -211.402702 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -32.212 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -749.859747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.859747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.859747 (E_RNA) where: Base-Base interactions energy: -413.934 where: short stacking energy: -165.060 Base-Backbone interact. energy: 2.133 local terms energy: -212.059032 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -751.476674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.476674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.476674 (E_RNA) where: Base-Base interactions energy: -413.129 where: short stacking energy: -163.180 Base-Backbone interact. energy: -2.967 local terms energy: -209.380737 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -32.357 tors. eta vs tors. theta energy: -43.808 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -758.609342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.609342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.809342 (E_RNA) where: Base-Base interactions energy: -414.623 where: short stacking energy: -166.915 Base-Backbone interact. energy: -3.365 local terms energy: -212.821164 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.000 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -46.383 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -772.719440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.719440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.119440 (E_RNA) where: Base-Base interactions energy: -424.936 where: short stacking energy: -162.715 Base-Backbone interact. energy: -3.052 local terms energy: -215.131853 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -769.573501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.773501 (E_RNA) where: Base-Base interactions energy: -428.034 where: short stacking energy: -171.706 Base-Backbone interact. energy: -3.453 local terms energy: -210.286373 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -762.667878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.667878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.667878 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -174.441 Base-Backbone interact. energy: -4.539 local terms energy: -207.760829 where: bonds (distance) C4'-P energy: -45.435 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -762.203410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.403410 (E_RNA) where: Base-Base interactions energy: -424.044 where: short stacking energy: -167.484 Base-Backbone interact. energy: -2.916 local terms energy: -207.443598 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -44.541 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -740.505659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.505659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.505659 (E_RNA) where: Base-Base interactions energy: -403.712 where: short stacking energy: -156.387 Base-Backbone interact. energy: -3.063 local terms energy: -207.730760 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -40.882 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -47.213 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -745.270536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.270536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.270536 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -154.421 Base-Backbone interact. energy: -2.945 local terms energy: -207.806556 where: bonds (distance) C4'-P energy: -44.288 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -751.022178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.022178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.222178 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -153.091 Base-Backbone interact. energy: -2.979 local terms energy: -210.373452 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -735.751464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.751464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.951464 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -154.850 Base-Backbone interact. energy: -3.021 local terms energy: -206.092418 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -41.136 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: -127.800 (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: 199 Temperature: 1.350000 Total energy: -736.030319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.030319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.230319 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -161.333 Base-Backbone interact. energy: -1.036 local terms energy: -205.189947 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -41.022 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -45.092 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -773.743516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.743516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.543516 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -164.269 Base-Backbone interact. energy: -2.417 local terms energy: -211.501884 where: bonds (distance) C4'-P energy: -45.837 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -45.899 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -42.964 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: 2, replica: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -761.408708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.408708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.608708 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -167.547 Base-Backbone interact. energy: -3.061 local terms energy: -211.048425 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -766.957957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.957957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.157957 (E_RNA) where: Base-Base interactions energy: -428.459 where: short stacking energy: -162.772 Base-Backbone interact. energy: -2.139 local terms energy: -208.559659 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -763.201389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.201389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.401389 (E_RNA) where: Base-Base interactions energy: -431.110 where: short stacking energy: -158.988 Base-Backbone interact. energy: -2.816 local terms energy: -201.476325 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -42.939 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -43.328 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -761.470990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.470990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.670990 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -168.353 Base-Backbone interact. energy: -2.957 local terms energy: -210.236967 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -41.280 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -750.786580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.786580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.786580 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -165.112 Base-Backbone interact. energy: -2.963 local terms energy: -203.116546 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -763.412396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.412396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.612396 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -166.551 Base-Backbone interact. energy: -2.950 local terms energy: -211.535697 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -44.364 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: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -742.537876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.537876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.337876 (E_RNA) where: Base-Base interactions energy: -402.118 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.856 local terms energy: -206.364085 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -736.863732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.863732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.063732 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -156.760 Base-Backbone interact. energy: -5.588 local terms energy: -203.000669 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -43.613 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -745.521969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.521969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.721969 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -152.778 Base-Backbone interact. energy: -2.696 local terms energy: -207.009142 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -42.130 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: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -768.245342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.245342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.445342 (E_RNA) where: Base-Base interactions energy: -426.098 where: short stacking energy: -168.085 Base-Backbone interact. energy: -0.625 local terms energy: -213.723016 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -43.724 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -774.493369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.493369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.693369 (E_RNA) where: Base-Base interactions energy: -426.313 where: short stacking energy: -168.740 Base-Backbone interact. energy: -3.550 local terms energy: -216.830051 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -42.903 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -47.631 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: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -760.291218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.291218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.491218 (E_RNA) where: Base-Base interactions energy: -421.766 where: short stacking energy: -154.939 Base-Backbone interact. energy: -3.535 local terms energy: -207.190061 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -749.693769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.693769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.693769 (E_RNA) where: Base-Base interactions energy: -406.589 where: short stacking energy: -163.794 Base-Backbone interact. energy: -3.041 local terms energy: -214.064285 where: bonds (distance) C4'-P energy: -41.915 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -755.079585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.279585 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -158.457 Base-Backbone interact. energy: -2.921 local terms energy: -208.938910 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -44.650 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -741.291290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.291290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.091290 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -149.862 Base-Backbone interact. energy: -3.205 local terms energy: -200.575364 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -42.993 flat angles P-C4'-P energy: -31.851 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: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -747.435897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.435897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.435897 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -159.990 Base-Backbone interact. energy: -2.339 local terms energy: -204.133371 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -42.989 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -745.077308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.077308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.277308 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -152.381 Base-Backbone interact. energy: -2.996 local terms energy: -204.521843 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -44.064 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -733.720942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.720942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.720942 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -154.430 Base-Backbone interact. energy: -3.414 local terms energy: -205.162611 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -735.779217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.779217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.579217 (E_RNA) where: Base-Base interactions energy: -399.443 where: short stacking energy: -154.964 Base-Backbone interact. energy: -3.987 local terms energy: -199.149175 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -32.994 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -769.960558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.960558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.360558 (E_RNA) where: Base-Base interactions energy: -422.695 where: short stacking energy: -161.692 Base-Backbone interact. energy: -2.674 local terms energy: -214.991710 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -45.777 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -44.854 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: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -765.322252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.322252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.922252 (E_RNA) where: Base-Base interactions energy: -419.240 where: short stacking energy: -168.261 Base-Backbone interact. energy: -2.723 local terms energy: -211.960163 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.071 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -46.366 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: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -759.929888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.929888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.929888 (E_RNA) where: Base-Base interactions energy: -422.959 where: short stacking energy: -171.309 Base-Backbone interact. energy: -2.524 local terms energy: -208.447100 where: bonds (distance) C4'-P energy: -43.344 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -33.112 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -758.446940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.446940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.646940 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -163.687 Base-Backbone interact. energy: -3.298 local terms energy: -212.106567 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -744.656480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.656480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.856480 (E_RNA) where: Base-Base interactions energy: -405.503 where: short stacking energy: -155.273 Base-Backbone interact. energy: -1.783 local terms energy: -209.570683 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -46.347 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -764.282421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.282421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.482421 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -168.949 Base-Backbone interact. energy: -3.036 local terms energy: -211.454142 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -35.723 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -127.800 (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: 202 Temperature: 1.200000 Total energy: -752.990018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.990018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.590018 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -160.903 Base-Backbone interact. energy: -3.029 local terms energy: -210.489168 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -38.875 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -47.099 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: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -746.662781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.662781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.662781 (E_RNA) where: Base-Base interactions energy: -409.043 where: short stacking energy: -149.661 Base-Backbone interact. energy: -3.082 local terms energy: -208.537941 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -739.254330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.254330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.854330 (E_RNA) where: Base-Base interactions energy: -408.712 where: short stacking energy: -151.856 Base-Backbone interact. energy: -3.744 local terms energy: -195.397984 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -40.595 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -39.446 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -731.737802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.737802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.937802 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -150.601 Base-Backbone interact. energy: -3.268 local terms energy: -205.264480 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -41.110 flat angles P-C4'-P energy: -28.665 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -772.230657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.230657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.830657 (E_RNA) where: Base-Base interactions energy: -420.742 where: short stacking energy: -171.435 Base-Backbone interact. energy: -2.855 local terms energy: -217.233393 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -48.001 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -764.002389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.002389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.002389 (E_RNA) where: Base-Base interactions energy: -415.038 where: short stacking energy: -165.549 Base-Backbone interact. energy: -2.960 local terms energy: -220.005151 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -45.821 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -762.241875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.241875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.841875 (E_RNA) where: Base-Base interactions energy: -416.011 where: short stacking energy: -163.993 Base-Backbone interact. energy: -2.956 local terms energy: -211.874673 where: bonds (distance) C4'-P energy: -45.398 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -44.651 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -45.704 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -749.075838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.075838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.275838 (E_RNA) where: Base-Base interactions energy: -412.766 where: short stacking energy: -165.577 Base-Backbone interact. energy: -3.199 local terms energy: -205.310130 where: bonds (distance) C4'-P energy: -45.401 bonds (distance) P-C4' energy: -40.049 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -47.583 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: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -748.415070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.415070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.615070 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -154.599 Base-Backbone interact. energy: -2.627 local terms energy: -211.795432 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: -127.800 (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: 203 Temperature: 1.150000 Total energy: -763.360071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.360071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.560071 (E_RNA) where: Base-Base interactions energy: -424.450 where: short stacking energy: -164.192 Base-Backbone interact. energy: 0.953 local terms energy: -212.063055 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -745.451008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.451008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.651008 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -156.646 Base-Backbone interact. energy: -3.093 local terms energy: -206.884973 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -749.344945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.344945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.144945 (E_RNA) where: Base-Base interactions energy: -408.599 where: short stacking energy: -157.170 Base-Backbone interact. energy: -3.039 local terms energy: -204.506663 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -41.562 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -44.331 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: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -743.535719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.535719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.735719 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -159.657 Base-Backbone interact. energy: -2.970 local terms energy: -204.266974 where: bonds (distance) C4'-P energy: -46.006 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -734.459233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.459233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.459233 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -162.986 Base-Backbone interact. energy: -3.043 local terms energy: -197.526378 where: bonds (distance) C4'-P energy: -39.076 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -39.435 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -47.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -773.994196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.994196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.194196 (E_RNA) where: Base-Base interactions energy: -431.669 where: short stacking energy: -171.402 Base-Backbone interact. energy: -2.979 local terms energy: -211.546126 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -33.453 tors. eta vs tors. theta energy: -45.811 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: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -761.456552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.456552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.456552 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -170.048 Base-Backbone interact. energy: -3.193 local terms energy: -215.351515 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -41.118 flat angles P-C4'-P energy: -33.526 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -761.296167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.296167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.296167 (E_RNA) where: Base-Base interactions energy: -423.783 where: short stacking energy: -164.767 Base-Backbone interact. energy: -3.076 local terms energy: -208.437143 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -42.552 flat angles C4'-P-C4' energy: -42.660 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -45.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -764.999925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.999925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.999925 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.283 local terms energy: -213.911348 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -42.793 flat angles P-C4'-P energy: -34.487 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: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -765.179676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.179676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.379676 (E_RNA) where: Base-Base interactions energy: -425.460 where: short stacking energy: -166.609 Base-Backbone interact. energy: -2.695 local terms energy: -209.223700 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -42.384 flat angles P-C4'-P energy: -33.840 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -743.201375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.201375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.401375 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -161.549 Base-Backbone interact. energy: -3.094 local terms energy: -207.572567 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.430 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -752.281154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.281154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.481154 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -161.665 Base-Backbone interact. energy: -3.112 local terms energy: -205.805746 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -42.433 flat angles P-C4'-P energy: -30.737 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -755.429365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.429365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.629365 (E_RNA) where: Base-Base interactions energy: -417.208 where: short stacking energy: -164.766 Base-Backbone interact. energy: -3.330 local terms energy: -207.091673 where: bonds (distance) C4'-P energy: -43.744 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -44.731 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -751.955756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.955756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.155756 (E_RNA) where: Base-Base interactions energy: -413.063 where: short stacking energy: -167.416 Base-Backbone interact. energy: -2.229 local terms energy: -208.863738 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -39.030 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -734.394351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.394351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.794351 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -162.556 Base-Backbone interact. energy: -2.923 local terms energy: -194.448937 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: -129.600 (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: 205 Temperature: 0.900000 Total energy: -772.107093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.107093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.307093 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -173.116 Base-Backbone interact. energy: -3.177 local terms energy: -213.192519 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -770.599939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.599939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.799939 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -167.763 Base-Backbone interact. energy: -3.043 local terms energy: -214.547179 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -47.161 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: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -768.734287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.734287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.934287 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -171.098 Base-Backbone interact. energy: -3.900 local terms energy: -215.129837 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -762.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.201736 (E_RNA) where: Base-Base interactions energy: -423.645 where: short stacking energy: -161.593 Base-Backbone interact. energy: -3.013 local terms energy: -206.544255 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -44.135 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -45.685 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: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -762.191032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.191032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.391032 (E_RNA) where: Base-Base interactions energy: -417.420 where: short stacking energy: -166.744 Base-Backbone interact. energy: -2.941 local terms energy: -214.030157 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -40.295 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: -127.800 (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: 205 Temperature: 1.150000 Total energy: -750.760723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.760723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.960723 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -166.339 Base-Backbone interact. energy: -3.298 local terms energy: -207.605141 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -43.495 flat angles P-C4'-P energy: -31.502 tors. eta vs tors. theta energy: -45.300 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -744.624999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.624999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.824999 (E_RNA) where: Base-Base interactions energy: -401.131 where: short stacking energy: -156.267 Base-Backbone interact. energy: -2.953 local terms energy: -212.741379 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -41.181 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -752.904739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.904739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.504739 (E_RNA) where: Base-Base interactions energy: -415.419 where: short stacking energy: -161.724 Base-Backbone interact. energy: -3.385 local terms energy: -202.700071 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -45.252 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: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -748.830262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.830262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.830262 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -161.406 Base-Backbone interact. energy: -2.956 local terms energy: -206.079205 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -41.732 flat angles P-C4'-P energy: -30.502 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -739.714886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.714886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.114886 (E_RNA) where: Base-Base interactions energy: -406.240 where: short stacking energy: -160.251 Base-Backbone interact. energy: -2.988 local terms energy: -200.886420 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -39.725 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -43.067 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: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -777.134883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.134883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.334883 (E_RNA) where: Base-Base interactions energy: -429.267 where: short stacking energy: -169.576 Base-Backbone interact. energy: -3.420 local terms energy: -216.647348 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -35.552 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -127.800 (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: 206 Temperature: 0.950000 Total energy: -769.451362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.451362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.651362 (E_RNA) where: Base-Base interactions energy: -425.140 where: short stacking energy: -168.059 Base-Backbone interact. energy: -2.912 local terms energy: -213.599264 where: bonds (distance) C4'-P energy: -45.348 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -44.390 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -47.830 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: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -767.753311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.753311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.953311 (E_RNA) where: Base-Base interactions energy: -423.345 where: short stacking energy: -170.650 Base-Backbone interact. energy: -3.204 local terms energy: -213.404839 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -42.280 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: -127.800 (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: 206 Temperature: 1.050000 Total energy: -747.921247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.921247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.321247 (E_RNA) where: Base-Base interactions energy: -410.570 where: short stacking energy: -165.437 Base-Backbone interact. energy: -2.925 local terms energy: -204.825827 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -40.421 flat angles P-C4'-P energy: -30.082 tors. eta vs tors. theta energy: -44.306 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: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -756.815698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.815698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.015698 (E_RNA) where: Base-Base interactions energy: -419.687 where: short stacking energy: -170.836 Base-Backbone interact. energy: -3.035 local terms energy: -206.293926 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -44.715 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -749.435512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.435512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.635512 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -156.825 Base-Backbone interact. energy: -2.551 local terms energy: -206.632447 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -34.138 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -746.229849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.229849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.229849 (E_RNA) where: Base-Base interactions energy: -409.899 where: short stacking energy: -158.928 Base-Backbone interact. energy: -3.326 local terms energy: -207.004866 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -42.198 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -729.674212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.674212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.874212 (E_RNA) where: Base-Base interactions energy: -400.410 where: short stacking energy: -152.557 Base-Backbone interact. energy: -3.069 local terms energy: -198.394639 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -735.226864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.226864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426864 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -157.126 Base-Backbone interact. energy: -3.157 local terms energy: -200.462827 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -40.868 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -42.770 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: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -723.697592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.697592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.697592 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -155.996 Base-Backbone interact. energy: -3.680 local terms energy: -202.886212 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -28.149 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -771.213964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.213964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.413964 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -165.934 Base-Backbone interact. energy: -2.790 local terms energy: -215.775489 where: bonds (distance) C4'-P energy: -46.002 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -764.607544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.607544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.607544 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -169.474 Base-Backbone interact. energy: -3.523 local terms energy: -211.225648 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -34.435 tors. eta vs tors. theta energy: -47.174 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -764.022574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.022574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.222574 (E_RNA) where: Base-Base interactions energy: -424.041 where: short stacking energy: -164.637 Base-Backbone interact. energy: -3.386 local terms energy: -208.795605 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -41.714 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -43.847 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -756.545256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.545256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.745256 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -160.426 Base-Backbone interact. energy: -2.974 local terms energy: -208.241916 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -750.234319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.234319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.434319 (E_RNA) where: Base-Base interactions energy: -407.572 where: short stacking energy: -155.511 Base-Backbone interact. energy: -4.232 local terms energy: -210.630005 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -36.036 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -750.710844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.710844 (E_RNA) where: Base-Base interactions energy: -408.850 where: short stacking energy: -162.292 Base-Backbone interact. energy: -3.478 local terms energy: -212.383212 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -47.462 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: 207 Temperature: 1.200000 Total energy: -755.694127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.694127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.894127 (E_RNA) where: Base-Base interactions energy: -415.276 where: short stacking energy: -162.417 Base-Backbone interact. energy: -3.797 local terms energy: -208.820754 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -45.372 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: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -747.134966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.134966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.534966 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -153.760 Base-Backbone interact. energy: -3.086 local terms energy: -208.536454 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -742.098170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.498170 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -149.284 Base-Backbone interact. energy: -1.927 local terms energy: -209.038021 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -33.570 tors. eta vs tors. theta energy: -40.413 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: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -745.304889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.304889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.304889 (E_RNA) where: Base-Base interactions energy: -416.285 where: short stacking energy: -160.255 Base-Backbone interact. energy: -3.193 local terms energy: -199.827296 where: bonds (distance) C4'-P energy: -39.995 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.953 flat angles P-C4'-P energy: -28.885 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -772.538388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.538388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.738388 (E_RNA) where: Base-Base interactions energy: -424.749 where: short stacking energy: -171.887 Base-Backbone interact. energy: -2.422 local terms energy: -217.567066 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -768.938939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.938939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.138939 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -162.725 Base-Backbone interact. energy: -2.966 local terms energy: -218.458669 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.621 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -766.198518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.198518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.398518 (E_RNA) where: Base-Base interactions energy: -422.200 where: short stacking energy: -170.597 Base-Backbone interact. energy: -4.045 local terms energy: -212.154097 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -45.961 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -771.333801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.333801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.533801 (E_RNA) where: Base-Base interactions energy: -426.186 where: short stacking energy: -169.832 Base-Backbone interact. energy: -2.121 local terms energy: -215.227378 where: bonds (distance) C4'-P energy: -46.793 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -43.095 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -754.339266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.339266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.539266 (E_RNA) where: Base-Base interactions energy: -414.112 where: short stacking energy: -156.631 Base-Backbone interact. energy: -2.181 local terms energy: -210.245928 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -40.081 flat angles P-C4'-P energy: -32.589 tors. eta vs tors. theta energy: -46.605 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -749.169538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.169538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.169538 (E_RNA) where: Base-Base interactions energy: -408.980 where: short stacking energy: -163.459 Base-Backbone interact. energy: -3.121 local terms energy: -211.068228 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -756.590959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.590959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.190959 (E_RNA) where: Base-Base interactions energy: -414.882 where: short stacking energy: -165.671 Base-Backbone interact. energy: -3.084 local terms energy: -207.225723 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -751.602733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.602733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.802733 (E_RNA) where: Base-Base interactions energy: -414.699 where: short stacking energy: -156.007 Base-Backbone interact. energy: -3.766 local terms energy: -205.337728 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -744.492354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.492354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.892354 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -156.770 Base-Backbone interact. energy: -2.340 local terms energy: -206.368684 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -46.475 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: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -740.984040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.984040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.584040 (E_RNA) where: Base-Base interactions energy: -402.566 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.344 local terms energy: -206.673140 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -41.559 flat angles P-C4'-P energy: -32.710 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: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -770.021136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.021136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.221136 (E_RNA) where: Base-Base interactions energy: -425.283 where: short stacking energy: -172.640 Base-Backbone interact. energy: -3.163 local terms energy: -213.774300 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -42.212 flat angles P-C4'-P energy: -35.005 tors. eta vs tors. theta energy: -47.703 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: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -770.209000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.209000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.409000 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -172.085 Base-Backbone interact. energy: -3.430 local terms energy: -211.405380 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -35.354 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: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -762.822230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.822230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.022230 (E_RNA) where: Base-Base interactions energy: -423.859 where: short stacking energy: -172.731 Base-Backbone interact. energy: -3.590 local terms energy: -207.572959 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -40.238 flat angles P-C4'-P energy: -31.006 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -763.800032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.800032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.800032 (E_RNA) where: Base-Base interactions energy: -425.394 where: short stacking energy: -171.790 Base-Backbone interact. energy: -2.961 local terms energy: -209.445670 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -44.782 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -760.445032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.445032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.645032 (E_RNA) where: Base-Base interactions energy: -425.723 where: short stacking energy: -170.438 Base-Backbone interact. energy: -2.944 local terms energy: -203.978391 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -42.643 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -757.920622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.920622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.120622 (E_RNA) where: Base-Base interactions energy: -422.062 where: short stacking energy: -163.850 Base-Backbone interact. energy: -3.056 local terms energy: -205.002893 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -31.980 tors. eta vs tors. theta energy: -42.294 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: 209 Temperature: 1.200000 Total energy: -751.627504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.627504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.227504 (E_RNA) where: Base-Base interactions energy: -409.171 where: short stacking energy: -153.538 Base-Backbone interact. energy: -1.976 local terms energy: -209.080709 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -46.540 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: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -752.500158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.500158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.700158 (E_RNA) where: Base-Base interactions energy: -409.952 where: short stacking energy: -163.509 Base-Backbone interact. energy: -2.932 local terms energy: -211.816069 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: -127.800 (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: 209 Temperature: 1.300000 Total energy: -739.851616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.851616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.051616 (E_RNA) where: Base-Base interactions energy: -409.614 where: short stacking energy: -155.990 Base-Backbone interact. energy: -2.759 local terms energy: -199.678491 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -742.055538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.055538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.655538 (E_RNA) where: Base-Base interactions energy: -406.817 where: short stacking energy: -156.046 Base-Backbone interact. energy: -2.926 local terms energy: -200.911841 where: bonds (distance) C4'-P energy: -42.585 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -779.403078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.403078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.603078 (E_RNA) where: Base-Base interactions energy: -430.311 where: short stacking energy: -170.586 Base-Backbone interact. energy: -3.236 local terms energy: -218.055705 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -36.906 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -766.827564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.827564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.027564 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -170.113 Base-Backbone interact. energy: -3.005 local terms energy: -216.840603 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -765.888804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.888804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.488804 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -170.371 Base-Backbone interact. energy: -3.488 local terms energy: -208.855769 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -45.734 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: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -764.046023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.046023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.646023 (E_RNA) where: Base-Base interactions energy: -417.081 where: short stacking energy: -166.790 Base-Backbone interact. energy: -4.303 local terms energy: -211.262498 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -44.520 flat angles P-C4'-P energy: -30.292 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -762.893326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.893326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.293326 (E_RNA) where: Base-Base interactions energy: -417.884 where: short stacking energy: -151.212 Base-Backbone interact. energy: -3.408 local terms energy: -212.001351 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -43.581 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: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -753.566048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.566048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.766048 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -153.430 Base-Backbone interact. energy: -2.843 local terms energy: -212.965571 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -749.228467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.228467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.428467 (E_RNA) where: Base-Base interactions energy: -411.285 where: short stacking energy: -165.543 Base-Backbone interact. energy: -3.020 local terms energy: -207.123175 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -42.545 flat angles P-C4'-P energy: -31.655 tors. eta vs tors. theta energy: -46.173 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: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -744.839464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.839464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.039464 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -161.216 Base-Backbone interact. energy: -2.656 local terms energy: -202.607925 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -39.380 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -758.466233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.466233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.666233 (E_RNA) where: Base-Base interactions energy: -420.210 where: short stacking energy: -163.899 Base-Backbone interact. energy: -3.132 local terms energy: -207.324527 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -45.928 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: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -740.751367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.751367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.351367 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -152.027 Base-Backbone interact. energy: -3.000 local terms energy: -209.327443 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -43.188 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: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -773.903699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.903699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.103699 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -167.666 Base-Backbone interact. energy: -3.430 local terms energy: -216.178379 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -34.785 tors. eta vs tors. theta energy: -47.357 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: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -766.471908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.471908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.271908 (E_RNA) where: Base-Base interactions energy: -420.588 where: short stacking energy: -167.737 Base-Backbone interact. energy: -2.448 local terms energy: -210.235577 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -40.699 flat angles P-C4'-P energy: -31.025 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -762.415351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.415351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.615351 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -169.042 Base-Backbone interact. energy: -3.411 local terms energy: -211.483475 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: -127.800 (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: 211 Temperature: 1.050000 Total energy: -758.219346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.219346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.619346 (E_RNA) where: Base-Base interactions energy: -416.912 where: short stacking energy: -160.574 Base-Backbone interact. energy: -2.587 local terms energy: -209.120041 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -43.900 flat angles C4'-P-C4' energy: -38.305 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -767.005779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.005779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.205779 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -167.291 Base-Backbone interact. energy: -3.459 local terms energy: -214.514601 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -42.552 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -768.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.039365 (E_RNA) where: Base-Base interactions energy: -428.191 where: short stacking energy: -168.258 Base-Backbone interact. energy: -3.012 local terms energy: -210.836413 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -741.206022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.206022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.606022 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -154.575 Base-Backbone interact. energy: -3.680 local terms energy: -203.707647 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -41.119 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -43.247 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: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -750.779335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.779335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.579335 (E_RNA) where: Base-Base interactions energy: -406.016 where: short stacking energy: -152.776 Base-Backbone interact. energy: -2.961 local terms energy: -208.602832 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -751.170685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.170685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.370685 (E_RNA) where: Base-Base interactions energy: -418.534 where: short stacking energy: -160.702 Base-Backbone interact. energy: -3.424 local terms energy: -201.412922 where: bonds (distance) C4'-P energy: -41.751 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -43.990 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: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -747.804938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.804938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.204938 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -156.891 Base-Backbone interact. energy: -3.526 local terms energy: -204.124603 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: -129.600 (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: 212 Temperature: 0.900000 Total energy: -775.210406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.210406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.410406 (E_RNA) where: Base-Base interactions energy: -428.465 where: short stacking energy: -172.059 Base-Backbone interact. energy: -3.365 local terms energy: -215.580559 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -764.466843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.466843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.066843 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -165.795 Base-Backbone interact. energy: -3.090 local terms energy: -210.386273 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -42.720 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -33.860 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: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -769.305172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.305172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.505172 (E_RNA) where: Base-Base interactions energy: -422.767 where: short stacking energy: -169.169 Base-Backbone interact. energy: -3.200 local terms energy: -215.537463 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -34.741 tors. eta vs tors. theta energy: -47.811 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: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -750.767264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.767264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.167264 (E_RNA) where: Base-Base interactions energy: -410.755 where: short stacking energy: -161.455 Base-Backbone interact. energy: -0.718 local terms energy: -209.694023 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -44.451 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: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -757.339178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.339178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.539178 (E_RNA) where: Base-Base interactions energy: -412.537 where: short stacking energy: -160.786 Base-Backbone interact. energy: -3.273 local terms energy: -213.729650 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -766.098308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.098308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.298308 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -167.007 Base-Backbone interact. energy: -3.050 local terms energy: -211.542583 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -44.176 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -43.111 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -750.514376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.514376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.114376 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -157.246 Base-Backbone interact. energy: -2.091 local terms energy: -211.148270 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -45.042 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -741.353942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.353942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.353942 (E_RNA) where: Base-Base interactions energy: -407.521 where: short stacking energy: -161.549 Base-Backbone interact. energy: -2.905 local terms energy: -204.927996 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -735.878867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.878867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.278867 (E_RNA) where: Base-Base interactions energy: -401.453 where: short stacking energy: -157.781 Base-Backbone interact. energy: -3.066 local terms energy: -201.759250 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -39.611 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -43.172 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -747.333965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.333965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.333965 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -166.550 Base-Backbone interact. energy: -3.200 local terms energy: -203.968257 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -42.466 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -46.802 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: 1, replica: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -770.179413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.179413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.379413 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -171.837 Base-Backbone interact. energy: -2.983 local terms energy: -215.315224 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -40.958 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -48.668 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: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -767.581196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.581196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.781196 (E_RNA) where: Base-Base interactions energy: -421.246 where: short stacking energy: -168.905 Base-Backbone interact. energy: -3.135 local terms energy: -215.400834 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -763.154875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.154875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.554875 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -162.100 Base-Backbone interact. energy: -4.100 local terms energy: -207.526434 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -43.116 flat angles P-C4'-P energy: -33.411 tors. eta vs tors. theta energy: -43.485 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: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -761.796058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.796058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.796058 (E_RNA) where: Base-Base interactions energy: -428.504 where: short stacking energy: -165.491 Base-Backbone interact. energy: -2.653 local terms energy: -204.639234 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -43.339 flat angles C4'-P-C4' energy: -38.924 flat angles P-C4'-P energy: -31.709 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -767.215604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.215604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.415604 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -167.308 Base-Backbone interact. energy: -2.960 local terms energy: -213.499290 where: bonds (distance) C4'-P energy: -42.250 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -34.155 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -748.138064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.138064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.738064 (E_RNA) where: Base-Base interactions energy: -413.692 where: short stacking energy: -161.726 Base-Backbone interact. energy: -2.352 local terms energy: -200.693926 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -44.404 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: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -763.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.859456 (E_RNA) where: Base-Base interactions energy: -423.078 where: short stacking energy: -164.812 Base-Backbone interact. energy: -3.363 local terms energy: -209.418693 where: bonds (distance) C4'-P energy: -43.541 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -41.841 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -48.356 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: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -751.230830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.230830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.230830 (E_RNA) where: Base-Base interactions energy: -415.205 where: short stacking energy: -164.528 Base-Backbone interact. energy: -1.720 local terms energy: -208.305387 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -47.485 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -740.233345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.233345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433345 (E_RNA) where: Base-Base interactions energy: -402.158 where: short stacking energy: -156.068 Base-Backbone interact. energy: -3.061 local terms energy: -207.214285 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -40.440 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -32.795 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -729.619530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.619530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.819530 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -152.300 Base-Backbone interact. energy: -2.851 local terms energy: -202.907866 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -765.511620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.511620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.511620 (E_RNA) where: Base-Base interactions energy: -422.362 where: short stacking energy: -168.896 Base-Backbone interact. energy: -3.670 local terms energy: -213.479672 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -769.847726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.847726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.847726 (E_RNA) where: Base-Base interactions energy: -424.012 where: short stacking energy: -165.520 Base-Backbone interact. energy: -2.745 local terms energy: -217.091531 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -35.265 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -763.375646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.375646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.375646 (E_RNA) where: Base-Base interactions energy: -420.838 where: short stacking energy: -171.164 Base-Backbone interact. energy: -2.317 local terms energy: -214.220622 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -28.848 tors. eta vs tors. theta energy: -48.804 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: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -758.029626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.029626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.429626 (E_RNA) where: Base-Base interactions energy: -418.245 where: short stacking energy: -164.217 Base-Backbone interact. energy: -3.042 local terms energy: -207.143583 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -45.091 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -758.374230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.374230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.574230 (E_RNA) where: Base-Base interactions energy: -424.811 where: short stacking energy: -166.645 Base-Backbone interact. energy: -3.091 local terms energy: -202.672280 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -46.788 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -759.311792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.311792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.511792 (E_RNA) where: Base-Base interactions energy: -421.127 where: short stacking energy: -169.676 Base-Backbone interact. energy: -2.986 local terms energy: -207.398319 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -754.350715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.350715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.350715 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -164.569 Base-Backbone interact. energy: -2.937 local terms energy: -208.854263 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -41.572 flat angles P-C4'-P energy: -35.404 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -744.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.191817 (E_RNA) where: Base-Base interactions energy: -412.126 where: short stacking energy: -158.002 Base-Backbone interact. energy: -2.130 local terms energy: -202.935619 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -40.536 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: -127.800 (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: 214 Temperature: 1.300000 Total energy: -747.479457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.479457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.079457 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -160.421 Base-Backbone interact. energy: -2.738 local terms energy: -206.785471 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -28.749 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: 10, replica: 5 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -757.002442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.002442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.602442 (E_RNA) where: Base-Base interactions energy: -412.045 where: short stacking energy: -160.970 Base-Backbone interact. energy: -1.389 local terms energy: -212.168803 where: bonds (distance) C4'-P energy: -44.531 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -34.516 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: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -771.467629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.467629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.667629 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -169.404 Base-Backbone interact. energy: -3.103 local terms energy: -214.954937 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -45.345 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: -127.800 (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: 215 Temperature: 0.950000 Total energy: -772.292997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.292997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.492997 (E_RNA) where: Base-Base interactions energy: -426.906 where: short stacking energy: -166.434 Base-Backbone interact. energy: -2.990 local terms energy: -214.597547 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -35.974 tors. eta vs tors. theta energy: -46.575 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -759.832872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.832872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.832872 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -162.995 Base-Backbone interact. energy: -3.275 local terms energy: -212.163596 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -32.639 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -764.287550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.287550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.487550 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -168.081 Base-Backbone interact. energy: -3.009 local terms energy: -209.421991 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -41.815 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -758.195240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.195240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.195240 (E_RNA) where: Base-Base interactions energy: -419.611 where: short stacking energy: -162.131 Base-Backbone interact. energy: -1.021 local terms energy: -211.563792 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -46.367 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -754.666645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.666645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.866645 (E_RNA) where: Base-Base interactions energy: -414.081 where: short stacking energy: -162.598 Base-Backbone interact. energy: -3.033 local terms energy: -209.752359 where: bonds (distance) C4'-P energy: -43.704 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -754.340866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.340866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.540866 (E_RNA) where: Base-Base interactions energy: -410.297 where: short stacking energy: -157.922 Base-Backbone interact. energy: -3.642 local terms energy: -212.601328 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -41.528 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -45.568 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: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -754.998468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.998468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.198468 (E_RNA) where: Base-Base interactions energy: -411.656 where: short stacking energy: -164.415 Base-Backbone interact. energy: -3.011 local terms energy: -212.532275 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -755.637340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.637340 (E_RNA) where: Base-Base interactions energy: -417.935 where: short stacking energy: -168.014 Base-Backbone interact. energy: -3.073 local terms energy: -208.629214 where: bonds (distance) C4'-P energy: -41.129 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -31.071 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -742.367933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.367933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.367933 (E_RNA) where: Base-Base interactions energy: -415.379 where: short stacking energy: -162.991 Base-Backbone interact. energy: -2.469 local terms energy: -198.519950 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -42.545 flat angles C4'-P-C4' energy: -41.576 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -45.436 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -774.202931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.202931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.402931 (E_RNA) where: Base-Base interactions energy: -427.665 where: short stacking energy: -168.907 Base-Backbone interact. energy: -2.184 local terms energy: -216.553124 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -768.685532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.685532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.885532 (E_RNA) where: Base-Base interactions energy: -421.312 where: short stacking energy: -169.423 Base-Backbone interact. energy: -3.226 local terms energy: -216.347220 where: bonds (distance) C4'-P energy: -46.617 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: -127.800 (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: 216 Temperature: 1.000000 Total energy: -766.857279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.857279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.057279 (E_RNA) where: Base-Base interactions energy: -424.119 where: short stacking energy: -165.184 Base-Backbone interact. energy: -4.205 local terms energy: -210.733468 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -43.941 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -48.193 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: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -755.050518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.050518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.250518 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -161.271 Base-Backbone interact. energy: -3.442 local terms energy: -217.529708 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -47.793 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -763.923095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.923095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.123095 (E_RNA) where: Base-Base interactions energy: -421.096 where: short stacking energy: -168.349 Base-Backbone interact. energy: -2.912 local terms energy: -212.115814 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -33.311 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: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -761.079892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.079892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.279892 (E_RNA) where: Base-Base interactions energy: -420.027 where: short stacking energy: -166.655 Base-Backbone interact. energy: -2.759 local terms energy: -210.493761 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -127.800 (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: 216 Temperature: 1.200000 Total energy: -742.085019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.085019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.285019 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -164.813 Base-Backbone interact. energy: -2.974 local terms energy: -200.738407 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -752.327493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.327493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.927493 (E_RNA) where: Base-Base interactions energy: -413.479 where: short stacking energy: -159.803 Base-Backbone interact. energy: -3.057 local terms energy: -204.391145 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -41.661 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -33.872 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: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -753.870260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.870260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.870260 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -162.561 Base-Backbone interact. energy: -4.205 local terms energy: -207.898860 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -43.076 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -730.331840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.331840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.931840 (E_RNA) where: Base-Base interactions energy: -399.962 where: short stacking energy: -149.863 Base-Backbone interact. energy: -0.829 local terms energy: -198.140538 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -41.663 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: 9 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -770.470069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.470069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.670069 (E_RNA) where: Base-Base interactions energy: -427.283 where: short stacking energy: -168.892 Base-Backbone interact. energy: -2.926 local terms energy: -212.461075 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.406 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -769.845705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.845705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.045705 (E_RNA) where: Base-Base interactions energy: -424.897 where: short stacking energy: -166.695 Base-Backbone interact. energy: -3.172 local terms energy: -213.976685 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.951 flat angles P-C4'-P energy: -30.510 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -762.605545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.605545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.805545 (E_RNA) where: Base-Base interactions energy: -420.319 where: short stacking energy: -165.552 Base-Backbone interact. energy: -3.088 local terms energy: -211.398179 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -42.772 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -766.383460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.383460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.583460 (E_RNA) where: Base-Base interactions energy: -425.654 where: short stacking energy: -166.479 Base-Backbone interact. energy: -2.253 local terms energy: -210.677114 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -127.800 (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: 217 Temperature: 1.100000 Total energy: -750.143779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.143779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.143779 (E_RNA) where: Base-Base interactions energy: -414.607 where: short stacking energy: -166.884 Base-Backbone interact. energy: -3.210 local terms energy: -206.326913 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -34.024 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -766.415975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.615975 (E_RNA) where: Base-Base interactions energy: -423.847 where: short stacking energy: -166.771 Base-Backbone interact. energy: -2.492 local terms energy: -212.276909 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -43.414 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -737.996244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.996244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.196244 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -157.436 Base-Backbone interact. energy: -2.844 local terms energy: -204.700979 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -42.662 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -745.665951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.665951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.265951 (E_RNA) where: Base-Base interactions energy: -413.318 where: short stacking energy: -163.303 Base-Backbone interact. energy: -2.371 local terms energy: -198.577070 where: bonds (distance) C4'-P energy: -40.499 bonds (distance) P-C4' energy: -40.901 flat angles C4'-P-C4' energy: -42.731 flat angles P-C4'-P energy: -28.729 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: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -744.219748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.219748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.419748 (E_RNA) where: Base-Base interactions energy: -417.702 where: short stacking energy: -157.674 Base-Backbone interact. energy: -3.085 local terms energy: -195.632240 where: bonds (distance) C4'-P energy: -44.073 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -38.723 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -45.438 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: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -744.936388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.936388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.136388 (E_RNA) where: Base-Base interactions energy: -413.120 where: short stacking energy: -165.712 Base-Backbone interact. energy: -2.945 local terms energy: -201.070695 where: bonds (distance) C4'-P energy: -42.780 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -773.294044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.294044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.494044 (E_RNA) where: Base-Base interactions energy: -428.723 where: short stacking energy: -171.025 Base-Backbone interact. energy: -3.242 local terms energy: -213.528117 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -42.432 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -34.047 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: 2, replica: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -767.915420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.915420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.115420 (E_RNA) where: Base-Base interactions energy: -419.628 where: short stacking energy: -157.752 Base-Backbone interact. energy: -3.175 local terms energy: -217.312987 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -36.107 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -765.900843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.900843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.100843 (E_RNA) where: Base-Base interactions energy: -422.545 where: short stacking energy: -167.394 Base-Backbone interact. energy: -2.952 local terms energy: -212.603200 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: -127.800 (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: 218 Temperature: 1.050000 Total energy: -765.405459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.405459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.605459 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -165.559 Base-Backbone interact. energy: -3.087 local terms energy: -213.547659 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -749.559719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.559719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.559719 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -160.966 Base-Backbone interact. energy: -3.685 local terms energy: -211.811798 where: bonds (distance) C4'-P energy: -45.019 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -754.734705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.734705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.334705 (E_RNA) where: Base-Base interactions energy: -407.057 where: short stacking energy: -158.711 Base-Backbone interact. energy: -3.067 local terms energy: -213.210813 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -47.036 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -749.269363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.269363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.269363 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -166.127 Base-Backbone interact. energy: -2.948 local terms energy: -205.240207 where: bonds (distance) C4'-P energy: -44.300 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -756.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.542081 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -163.941 Base-Backbone interact. energy: -2.996 local terms energy: -209.137322 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -734.343175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.343175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943175 (E_RNA) where: Base-Base interactions energy: -395.009 where: short stacking energy: -151.272 Base-Backbone interact. energy: -3.736 local terms energy: -204.198109 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -43.698 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: -131.400 (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: 218 Temperature: 1.350000 Total energy: -726.919970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.919970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.119970 (E_RNA) where: Base-Base interactions energy: -394.678 where: short stacking energy: -147.279 Base-Backbone interact. energy: -4.743 local terms energy: -199.699233 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -41.768 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -771.970294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.970294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.170294 (E_RNA) where: Base-Base interactions energy: -429.060 where: short stacking energy: -170.175 Base-Backbone interact. energy: -3.025 local terms energy: -212.086056 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -32.831 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -769.738942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.738942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.138942 (E_RNA) where: Base-Base interactions energy: -428.062 where: short stacking energy: -163.989 Base-Backbone interact. energy: -2.918 local terms energy: -209.159016 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -32.534 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: -129.600 (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: 219 Temperature: 1.000000 Total energy: -759.595076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.595076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.795076 (E_RNA) where: Base-Base interactions energy: -427.802 where: short stacking energy: -171.838 Base-Backbone interact. energy: -2.949 local terms energy: -201.043929 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: -127.800 (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: 219 Temperature: 1.050000 Total energy: -751.764370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.764370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.964370 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -164.960 Base-Backbone interact. energy: -2.988 local terms energy: -203.892439 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -41.959 flat angles P-C4'-P energy: -32.380 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: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -748.679334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.679334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.679334 (E_RNA) where: Base-Base interactions energy: -413.834 where: short stacking energy: -160.791 Base-Backbone interact. energy: -3.360 local terms energy: -205.485846 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -754.822162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.822162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.422162 (E_RNA) where: Base-Base interactions energy: -411.032 where: short stacking energy: -160.695 Base-Backbone interact. energy: -2.972 local terms energy: -209.417747 where: bonds (distance) C4'-P energy: -47.165 bonds (distance) P-C4' energy: -40.965 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -34.431 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: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -745.370772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.370772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.770772 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -162.370 Base-Backbone interact. energy: -3.305 local terms energy: -201.306676 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -43.907 flat angles P-C4'-P energy: -28.553 tors. eta vs tors. theta energy: -45.742 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: 2 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -738.707826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.707826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.107826 (E_RNA) where: Base-Base interactions energy: -401.220 where: short stacking energy: -158.965 Base-Backbone interact. energy: -3.771 local terms energy: -204.116891 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -39.289 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: -129.600 (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: 219 Temperature: 1.300000 Total energy: -740.734691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.734691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.134691 (E_RNA) where: Base-Base interactions energy: -404.441 where: short stacking energy: -152.934 Base-Backbone interact. energy: -2.895 local terms energy: -203.799008 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -32.591 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -734.612157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.612157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.812157 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -151.155 Base-Backbone interact. energy: -3.074 local terms energy: -203.193571 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -43.352 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: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -770.469866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.469866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.669866 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -166.790 Base-Backbone interact. energy: -3.828 local terms energy: -215.261424 where: bonds (distance) C4'-P energy: -45.811 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -43.880 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -46.938 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: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -770.090833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.090833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.290833 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -163.066 Base-Backbone interact. energy: -1.860 local terms energy: -214.409458 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -43.784 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -771.672232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.672232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.872232 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -168.392 Base-Backbone interact. energy: -3.398 local terms energy: -215.617531 where: bonds (distance) C4'-P energy: -44.644 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -35.171 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -761.044418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.044418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.044418 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -170.487 Base-Backbone interact. energy: -3.046 local terms energy: -209.002126 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -45.077 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -760.560902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.560902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.760902 (E_RNA) where: Base-Base interactions energy: -418.440 where: short stacking energy: -171.231 Base-Backbone interact. energy: -3.016 local terms energy: -211.305040 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -47.278 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -742.988271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.988271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.988271 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -161.868 Base-Backbone interact. energy: -4.055 local terms energy: -209.444050 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -743.803038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.803038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.403038 (E_RNA) where: Base-Base interactions energy: -409.430 where: short stacking energy: -158.758 Base-Backbone interact. energy: -3.023 local terms energy: -199.949518 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -39.059 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -42.096 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: 8, replica: 2 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -743.077199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.077199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.877199 (E_RNA) where: Base-Base interactions energy: -407.879 where: short stacking energy: -150.650 Base-Backbone interact. energy: -1.870 local terms energy: -200.127649 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -31.041 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: 9, replica: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -748.460636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.460636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.660636 (E_RNA) where: Base-Base interactions energy: -412.884 where: short stacking energy: -168.099 Base-Backbone interact. energy: -3.087 local terms energy: -204.689612 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -36.916 flat angles C4'-P-C4' energy: -44.667 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -739.919823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.919823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.119823 (E_RNA) where: Base-Base interactions energy: -407.565 where: short stacking energy: -162.324 Base-Backbone interact. energy: -3.022 local terms energy: -201.532746 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -40.811 flat angles C4'-P-C4' energy: -44.277 flat angles P-C4'-P energy: -34.061 tors. eta vs tors. theta energy: -49.372 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: 1, replica: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -768.874472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.874472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.474472 (E_RNA) where: Base-Base interactions energy: -422.692 where: short stacking energy: -170.917 Base-Backbone interact. energy: -3.030 local terms energy: -211.752781 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -45.181 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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -771.287361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.287361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.487361 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -167.728 Base-Backbone interact. energy: -3.118 local terms energy: -218.400079 where: bonds (distance) C4'-P energy: -47.922 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -769.496617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.496617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.496617 (E_RNA) where: Base-Base interactions energy: -431.751 where: short stacking energy: -173.705 Base-Backbone interact. energy: -2.953 local terms energy: -208.792754 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -38.984 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -34.019 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -766.692512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.692512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.092512 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -166.429 Base-Backbone interact. energy: -2.932 local terms energy: -211.597678 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -32.808 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: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -752.575760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.575760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.775760 (E_RNA) where: Base-Base interactions energy: -410.025 where: short stacking energy: -159.060 Base-Backbone interact. energy: -4.114 local terms energy: -210.636378 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -30.715 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: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -750.142219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.142219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.142219 (E_RNA) where: Base-Base interactions energy: -420.533 where: short stacking energy: -168.738 Base-Backbone interact. energy: -2.124 local terms energy: -201.485802 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -30.734 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -746.349170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.349170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.549170 (E_RNA) where: Base-Base interactions energy: -407.371 where: short stacking energy: -163.263 Base-Backbone interact. energy: -2.748 local terms energy: -208.430810 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -32.491 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -751.171367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.171367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171367 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -164.452 Base-Backbone interact. energy: -2.951 local terms energy: -204.275556 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -30.350 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -743.253121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.253121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.453121 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -155.423 Base-Backbone interact. energy: -3.512 local terms energy: -209.349957 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: -127.800 (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: 221 Temperature: 1.350000 Total energy: -741.921477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.921477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.121477 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -157.838 Base-Backbone interact. energy: -3.032 local terms energy: -201.094559 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -29.192 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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -773.632184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.632184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.032184 (E_RNA) where: Base-Base interactions energy: -428.196 where: short stacking energy: -165.968 Base-Backbone interact. energy: -2.947 local terms energy: -212.889697 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -45.213 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: -129.600 (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: 222 Temperature: 0.950000 Total energy: -763.399241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.399241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.599241 (E_RNA) where: Base-Base interactions energy: -419.875 where: short stacking energy: -166.946 Base-Backbone interact. energy: -3.052 local terms energy: -212.672093 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: -127.800 (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: 222 Temperature: 1.000000 Total energy: -764.499928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.499928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.699928 (E_RNA) where: Base-Base interactions energy: -421.409 where: short stacking energy: -168.974 Base-Backbone interact. energy: -2.905 local terms energy: -212.385138 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -764.941287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.941287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.141287 (E_RNA) where: Base-Base interactions energy: -420.768 where: short stacking energy: -166.224 Base-Backbone interact. energy: -2.975 local terms energy: -213.397737 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -761.493911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.493911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.293911 (E_RNA) where: Base-Base interactions energy: -424.605 where: short stacking energy: -159.521 Base-Backbone interact. energy: -2.937 local terms energy: -209.752230 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.963 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -752.596626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.596626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.196626 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -159.749 Base-Backbone interact. energy: -3.162 local terms energy: -206.188081 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -43.074 flat angles P-C4'-P energy: -29.793 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: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -756.943821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.943821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.143821 (E_RNA) where: Base-Base interactions energy: -422.024 where: short stacking energy: -167.482 Base-Backbone interact. energy: -2.721 local terms energy: -204.398939 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -27.548 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: -127.800 (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: 222 Temperature: 1.250000 Total energy: -741.944949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.944949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.744949 (E_RNA) where: Base-Base interactions energy: -402.145 where: short stacking energy: -159.427 Base-Backbone interact. energy: -3.092 local terms energy: -203.507962 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -28.674 tors. eta vs tors. theta energy: -45.544 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: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -744.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.695238 (E_RNA) where: Base-Base interactions energy: -407.444 where: short stacking energy: -154.467 Base-Backbone interact. energy: -2.957 local terms energy: -208.294342 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -41.848 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -44.152 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -744.032677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.032677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.032677 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -160.809 Base-Backbone interact. energy: -2.922 local terms energy: -209.652591 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -775.386743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.386743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.786743 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -167.632 Base-Backbone interact. energy: -2.923 local terms energy: -211.382493 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -42.913 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: -129.600 (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: 223 Temperature: 0.950000 Total energy: -767.509381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.509381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.709381 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -166.883 Base-Backbone interact. energy: -2.296 local terms energy: -211.534660 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -769.713217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.713217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.913217 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -170.561 Base-Backbone interact. energy: -2.345 local terms energy: -210.915745 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -42.693 flat angles P-C4'-P energy: -33.441 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -769.321723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.321723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.321723 (E_RNA) where: Base-Base interactions energy: -422.825 where: short stacking energy: -167.880 Base-Backbone interact. energy: -3.234 local terms energy: -217.262222 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -44.605 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -768.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.072403 (E_RNA) where: Base-Base interactions energy: -419.918 where: short stacking energy: -170.523 Base-Backbone interact. energy: -2.956 local terms energy: -216.198264 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -42.372 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -47.752 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: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -749.093205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.093205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.293205 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -163.266 Base-Backbone interact. energy: -3.263 local terms energy: -199.843652 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -751.370257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.370257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.570257 (E_RNA) where: Base-Base interactions energy: -413.117 where: short stacking energy: -159.513 Base-Backbone interact. energy: -2.948 local terms energy: -207.505839 where: bonds (distance) C4'-P energy: -42.790 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -44.867 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -755.370154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.370154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.570154 (E_RNA) where: Base-Base interactions energy: -419.617 where: short stacking energy: -169.182 Base-Backbone interact. energy: -3.395 local terms energy: -204.557566 where: bonds (distance) C4'-P energy: -43.319 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -40.888 flat angles P-C4'-P energy: -29.749 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: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -740.886575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.886575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.086575 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -157.782 Base-Backbone interact. energy: -4.642 local terms energy: -197.249027 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -38.877 flat angles P-C4'-P energy: -34.645 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: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -738.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.282310 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -153.136 Base-Backbone interact. energy: -1.778 local terms energy: -201.343721 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -43.361 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -772.667967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.667967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.067967 (E_RNA) where: Base-Base interactions energy: -419.750 where: short stacking energy: -168.183 Base-Backbone interact. energy: -2.933 local terms energy: -220.384771 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -35.266 tors. eta vs tors. theta energy: -47.007 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: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -776.497147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.497147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.697147 (E_RNA) where: Base-Base interactions energy: -428.959 where: short stacking energy: -169.813 Base-Backbone interact. energy: -3.111 local terms energy: -216.626367 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -769.009900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.009900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.209900 (E_RNA) where: Base-Base interactions energy: -425.820 where: short stacking energy: -170.530 Base-Backbone interact. energy: -3.361 local terms energy: -212.029639 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -33.699 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: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -763.713931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.713931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.913931 (E_RNA) where: Base-Base interactions energy: -422.122 where: short stacking energy: -164.301 Base-Backbone interact. energy: -3.602 local terms energy: -210.190010 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -42.040 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: 5, replica: 9 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -767.106181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.106181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.506181 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -168.502 Base-Backbone interact. energy: -3.032 local terms energy: -211.181213 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -43.747 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -32.899 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -751.871521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.871521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.071521 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -162.573 Base-Backbone interact. energy: -2.454 local terms energy: -202.464759 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -41.331 flat angles P-C4'-P energy: -32.090 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -757.703130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.703130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.503130 (E_RNA) where: Base-Base interactions energy: -413.222 where: short stacking energy: -161.480 Base-Backbone interact. energy: -2.956 local terms energy: -208.325000 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -752.611166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.611166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.011166 (E_RNA) where: Base-Base interactions energy: -409.347 where: short stacking energy: -160.894 Base-Backbone interact. energy: -3.254 local terms energy: -210.410562 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -45.575 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -735.543395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.543395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.343395 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -154.432 Base-Backbone interact. energy: -1.732 local terms energy: -204.100796 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -757.087294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.087294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.287294 (E_RNA) where: Base-Base interactions energy: -418.551 where: short stacking energy: -165.171 Base-Backbone interact. energy: -2.949 local terms energy: -207.787198 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -39.933 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -774.311049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.311049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.511049 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -169.925 Base-Backbone interact. energy: -2.946 local terms energy: -212.720892 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -773.620845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.620845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.820845 (E_RNA) where: Base-Base interactions energy: -428.630 where: short stacking energy: -168.808 Base-Backbone interact. energy: -3.029 local terms energy: -214.162273 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -42.109 flat angles P-C4'-P energy: -36.252 tors. eta vs tors. theta energy: -44.387 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: 3, replica: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -764.544253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.544253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.744253 (E_RNA) where: Base-Base interactions energy: -424.614 where: short stacking energy: -164.606 Base-Backbone interact. energy: -3.125 local terms energy: -209.005044 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -45.479 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: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -771.326395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.326395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.526395 (E_RNA) where: Base-Base interactions energy: -426.958 where: short stacking energy: -166.803 Base-Backbone interact. energy: -4.126 local terms energy: -212.442475 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -761.457015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.457015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.657015 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -169.801 Base-Backbone interact. energy: -3.137 local terms energy: -210.204463 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -40.845 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -754.588470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.588470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.988470 (E_RNA) where: Base-Base interactions energy: -415.206 where: short stacking energy: -166.991 Base-Backbone interact. energy: -2.976 local terms energy: -206.806799 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -39.348 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -749.196735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.196735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.396735 (E_RNA) where: Base-Base interactions energy: -411.531 where: short stacking energy: -161.141 Base-Backbone interact. energy: -1.739 local terms energy: -208.126343 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -34.110 tors. eta vs tors. theta energy: -41.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -745.982151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.982151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.982151 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -161.357 Base-Backbone interact. energy: -4.004 local terms energy: -210.940642 where: bonds (distance) C4'-P energy: -45.091 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -750.369426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.369426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.569426 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -161.992 Base-Backbone interact. energy: -3.065 local terms energy: -201.720496 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -746.846019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.846019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.446019 (E_RNA) where: Base-Base interactions energy: -407.910 where: short stacking energy: -153.446 Base-Backbone interact. energy: -2.486 local terms energy: -205.049610 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -42.776 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -44.372 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: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -774.469061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.469061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.669061 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -172.299 Base-Backbone interact. energy: -2.925 local terms energy: -215.570280 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -768.761704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.761704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.161704 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -167.577 Base-Backbone interact. energy: -2.993 local terms energy: -211.091493 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -44.607 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: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -772.530683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.530683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.730683 (E_RNA) where: Base-Base interactions energy: -429.842 where: short stacking energy: -169.892 Base-Backbone interact. energy: -3.025 local terms energy: -211.863625 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -762.845046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.845046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.045046 (E_RNA) where: Base-Base interactions energy: -420.401 where: short stacking energy: -164.228 Base-Backbone interact. energy: -3.330 local terms energy: -211.314536 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -762.137761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.137761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.337761 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -161.992 Base-Backbone interact. energy: -3.038 local terms energy: -215.327114 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -33.709 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -743.967679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.967679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.967679 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -162.349 Base-Backbone interact. energy: -2.828 local terms energy: -208.053645 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -39.540 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -749.644984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.644984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.844984 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -157.192 Base-Backbone interact. energy: -2.867 local terms energy: -204.848039 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -738.469116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.469116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.869116 (E_RNA) where: Base-Base interactions energy: -404.812 where: short stacking energy: -157.883 Base-Backbone interact. energy: -2.633 local terms energy: -201.424036 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: -129.600 (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: 226 Temperature: 1.300000 Total energy: -757.219434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.219434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.419434 (E_RNA) where: Base-Base interactions energy: -415.733 where: short stacking energy: -154.967 Base-Backbone interact. energy: -3.408 local terms energy: -210.279114 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -45.691 flat angles P-C4'-P energy: -30.221 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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -749.539401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.539401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.739401 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -161.536 Base-Backbone interact. energy: -2.969 local terms energy: -205.387904 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -34.782 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -771.522700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.522700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.722700 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -167.982 Base-Backbone interact. energy: -2.943 local terms energy: -214.589902 where: bonds (distance) C4'-P energy: -47.781 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -43.905 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -772.948302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.948302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.548302 (E_RNA) where: Base-Base interactions energy: -422.416 where: short stacking energy: -171.431 Base-Backbone interact. energy: -2.953 local terms energy: -216.178951 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -35.433 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: 3, replica: 9 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -769.093402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.093402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.293402 (E_RNA) where: Base-Base interactions energy: -429.584 where: short stacking energy: -168.622 Base-Backbone interact. energy: -2.943 local terms energy: -208.766578 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -760.636201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.636201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.036201 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -166.122 Base-Backbone interact. energy: -2.782 local terms energy: -207.539612 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -44.291 flat angles P-C4'-P energy: -31.951 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: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -754.457532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.457532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.057532 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -159.635 Base-Backbone interact. energy: -2.964 local terms energy: -206.735036 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -42.004 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -758.832052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.832052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.032052 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -164.449 Base-Backbone interact. energy: -3.194 local terms energy: -208.192039 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -42.273 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -756.126126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.126126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.326126 (E_RNA) where: Base-Base interactions energy: -420.140 where: short stacking energy: -166.369 Base-Backbone interact. energy: -3.357 local terms energy: -204.829127 where: bonds (distance) C4'-P energy: -45.074 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -38.671 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -47.463 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: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -748.476543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.476543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.476543 (E_RNA) where: Base-Base interactions energy: -416.054 where: short stacking energy: -162.300 Base-Backbone interact. energy: -3.033 local terms energy: -203.389247 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -43.929 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -747.669683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.669683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.869683 (E_RNA) where: Base-Base interactions energy: -409.533 where: short stacking energy: -155.315 Base-Backbone interact. energy: -3.157 local terms energy: -207.179355 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -43.052 flat angles C4'-P-C4' energy: -37.485 flat angles P-C4'-P energy: -35.845 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -742.308457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.308457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.908457 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -153.570 Base-Backbone interact. energy: -2.917 local terms energy: -208.590399 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -45.317 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -44.627 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: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -767.859563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.859563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.059563 (E_RNA) where: Base-Base interactions energy: -421.804 where: short stacking energy: -164.148 Base-Backbone interact. energy: -3.428 local terms energy: -214.828289 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -47.318 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: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -766.142065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.142065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.342065 (E_RNA) where: Base-Base interactions energy: -425.237 where: short stacking energy: -168.530 Base-Backbone interact. energy: -2.974 local terms energy: -210.131412 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -41.363 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -768.933219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.933219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.133219 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -167.289 Base-Backbone interact. energy: -2.608 local terms energy: -214.220577 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -760.015106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.015106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.015106 (E_RNA) where: Base-Base interactions energy: -419.216 where: short stacking energy: -162.814 Base-Backbone interact. energy: -2.936 local terms energy: -211.863077 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -762.138836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.138836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.738836 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -167.506 Base-Backbone interact. energy: -3.170 local terms energy: -211.071486 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -742.841889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.841889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.841889 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -166.640 Base-Backbone interact. energy: -2.576 local terms energy: -204.774246 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -51.148 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -750.980074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.980074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.780074 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -160.197 Base-Backbone interact. energy: -3.070 local terms energy: -209.429805 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -39.763 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -747.969987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.969987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.169987 (E_RNA) where: Base-Base interactions energy: -408.203 where: short stacking energy: -163.869 Base-Backbone interact. energy: -3.219 local terms energy: -208.748210 where: bonds (distance) C4'-P energy: -46.028 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -44.192 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: -127.800 (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: 228 Temperature: 1.300000 Total energy: -743.615623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.615623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.815623 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -165.672 Base-Backbone interact. energy: -2.462 local terms energy: -199.399987 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -742.570658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.570658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.770658 (E_RNA) where: Base-Base interactions energy: -409.813 where: short stacking energy: -163.078 Base-Backbone interact. energy: -3.419 local terms energy: -201.538393 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -41.535 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -768.542046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.542046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.742046 (E_RNA) where: Base-Base interactions energy: -426.337 where: short stacking energy: -168.355 Base-Backbone interact. energy: -1.364 local terms energy: -213.041270 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -42.473 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -769.648745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.648745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.848745 (E_RNA) where: Base-Base interactions energy: -430.994 where: short stacking energy: -164.713 Base-Backbone interact. energy: -2.443 local terms energy: -208.411851 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -766.306100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.306100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.506100 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -167.392 Base-Backbone interact. energy: -2.928 local terms energy: -208.718059 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -42.605 flat angles P-C4'-P energy: -33.164 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: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -766.911377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.911377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.111377 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -164.455 Base-Backbone interact. energy: -3.291 local terms energy: -212.011725 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -757.527148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.527148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.727148 (E_RNA) where: Base-Base interactions energy: -416.272 where: short stacking energy: -167.255 Base-Backbone interact. energy: -2.994 local terms energy: -210.460973 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -754.717093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.717093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.317093 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -162.003 Base-Backbone interact. energy: -3.833 local terms energy: -211.977914 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -47.840 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: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -744.659333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.659333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.859333 (E_RNA) where: Base-Base interactions energy: -400.926 where: short stacking energy: -159.756 Base-Backbone interact. energy: -3.088 local terms energy: -212.846276 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -45.896 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -47.886 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: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -752.321711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.321711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.521711 (E_RNA) where: Base-Base interactions energy: -422.155 where: short stacking energy: -165.194 Base-Backbone interact. energy: -2.979 local terms energy: -199.387096 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -31.432 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -738.445588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.445588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.445588 (E_RNA) where: Base-Base interactions energy: -404.022 where: short stacking energy: -154.055 Base-Backbone interact. energy: -3.254 local terms energy: -205.170141 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -30.574 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -741.353616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.553616 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -145.466 Base-Backbone interact. energy: -3.129 local terms energy: -205.708866 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -29.924 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -770.007325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.007325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.607325 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -165.417 Base-Backbone interact. energy: -2.939 local terms energy: -215.623317 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.742 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -49.483 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: 2, replica: 5 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -772.823018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.823018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.023018 (E_RNA) where: Base-Base interactions energy: -425.386 where: short stacking energy: -168.865 Base-Backbone interact. energy: -3.042 local terms energy: -216.595177 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -34.363 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: 3, replica: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -759.775541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.775541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.775541 (E_RNA) where: Base-Base interactions energy: -422.010 where: short stacking energy: -164.948 Base-Backbone interact. energy: -5.254 local terms energy: -206.511339 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -45.439 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -773.721240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.721240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.921240 (E_RNA) where: Base-Base interactions energy: -430.419 where: short stacking energy: -171.076 Base-Backbone interact. energy: -2.926 local terms energy: -212.576293 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -46.899 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -763.665270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.665270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.665270 (E_RNA) where: Base-Base interactions energy: -419.525 where: short stacking energy: -163.912 Base-Backbone interact. energy: -3.568 local terms energy: -214.572263 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -41.962 flat angles P-C4'-P energy: -35.976 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -749.129526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.129526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.129526 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -163.483 Base-Backbone interact. energy: -4.034 local terms energy: -208.036135 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -41.546 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -47.559 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -744.992012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.992012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.992012 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -163.181 Base-Backbone interact. energy: -3.361 local terms energy: -202.485342 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -42.732 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -737.983306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.983306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.183306 (E_RNA) where: Base-Base interactions energy: -402.265 where: short stacking energy: -165.165 Base-Backbone interact. energy: -3.161 local terms energy: -204.757367 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -40.870 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -48.605 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: 9, replica: 7 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -751.008453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.008453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.208453 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -166.329 Base-Backbone interact. energy: -1.928 local terms energy: -204.390297 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -41.207 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -32.767 tors. eta vs tors. theta energy: -44.768 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -733.232836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.232836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.632836 (E_RNA) where: Base-Base interactions energy: -399.669 where: short stacking energy: -150.404 Base-Backbone interact. energy: -4.582 local terms energy: -199.382141 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -31.852 tors. eta vs tors. theta energy: -43.070 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: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -767.794112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.794112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.594112 (E_RNA) where: Base-Base interactions energy: -421.073 where: short stacking energy: -166.764 Base-Backbone interact. energy: -2.986 local terms energy: -210.534866 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -42.714 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -773.741696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.741696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.341696 (E_RNA) where: Base-Base interactions energy: -424.025 where: short stacking energy: -169.127 Base-Backbone interact. energy: -2.937 local terms energy: -215.379584 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -46.227 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: 3, replica: 4 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -764.524488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.524488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.924488 (E_RNA) where: Base-Base interactions energy: -424.064 where: short stacking energy: -167.095 Base-Backbone interact. energy: -3.008 local terms energy: -207.852986 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -30.504 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: -129.600 (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: 231 Temperature: 1.050000 Total energy: -769.295762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.295762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.495762 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -169.692 Base-Backbone interact. energy: -0.942 local terms energy: -212.587764 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -762.127871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.127871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.527871 (E_RNA) where: Base-Base interactions energy: -416.494 where: short stacking energy: -164.601 Base-Backbone interact. energy: -4.096 local terms energy: -211.938013 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: -129.600 (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: 231 Temperature: 1.150000 Total energy: -747.414986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.414986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.414986 (E_RNA) where: Base-Base interactions energy: -412.894 where: short stacking energy: -167.071 Base-Backbone interact. energy: -1.868 local terms energy: -206.653271 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -31.985 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -752.348530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.348530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.548530 (E_RNA) where: Base-Base interactions energy: -413.410 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.359 local terms energy: -210.779131 where: bonds (distance) C4'-P energy: -43.818 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -31.926 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: -127.800 (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: 231 Temperature: 1.250000 Total energy: -749.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.585401 (E_RNA) where: Base-Base interactions energy: -410.142 where: short stacking energy: -162.865 Base-Backbone interact. energy: -3.022 local terms energy: -210.421923 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -33.511 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -738.334794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.334794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.334794 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -162.151 Base-Backbone interact. energy: -3.040 local terms energy: -204.224349 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -42.554 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -29.615 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: 10, replica: 3 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -746.129711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.129711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.129711 (E_RNA) where: Base-Base interactions energy: -409.677 where: short stacking energy: -163.519 Base-Backbone interact. energy: -3.709 local terms energy: -206.744153 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -30.465 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -770.815798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.815798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.015798 (E_RNA) where: Base-Base interactions energy: -424.185 where: short stacking energy: -166.475 Base-Backbone interact. energy: -3.358 local terms energy: -215.472617 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -47.032 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: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -772.685964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.685964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.285964 (E_RNA) where: Base-Base interactions energy: -423.155 where: short stacking energy: -169.518 Base-Backbone interact. energy: -3.529 local terms energy: -214.602253 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -46.998 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: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -766.251450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.251450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.651450 (E_RNA) where: Base-Base interactions energy: -423.938 where: short stacking energy: -158.422 Base-Backbone interact. energy: -2.998 local terms energy: -209.715408 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -41.069 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -29.993 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: 4, replica: 4 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -759.403961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.403961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.003961 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -161.257 Base-Backbone interact. energy: -2.870 local terms energy: -207.274466 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -40.730 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -33.885 tors. eta vs tors. theta energy: -44.715 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: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -738.635392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.635392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.835392 (E_RNA) where: Base-Base interactions energy: -404.592 where: short stacking energy: -162.897 Base-Backbone interact. energy: -2.988 local terms energy: -203.255498 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -43.253 flat angles C4'-P-C4' energy: -40.850 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -756.253957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.253957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.453957 (E_RNA) where: Base-Base interactions energy: -412.690 where: short stacking energy: -165.505 Base-Backbone interact. energy: -4.416 local terms energy: -211.348336 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -39.800 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: -127.800 (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: 232 Temperature: 1.200000 Total energy: -747.695339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.695339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.695339 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -166.118 Base-Backbone interact. energy: -3.172 local terms energy: -204.860750 where: bonds (distance) C4'-P energy: -44.369 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -750.110662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.110662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.310662 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -161.349 Base-Backbone interact. energy: -2.963 local terms energy: -209.776982 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -33.468 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: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -746.848840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.848840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.448840 (E_RNA) where: Base-Base interactions energy: -414.016 where: short stacking energy: -164.576 Base-Backbone interact. energy: -2.199 local terms energy: -199.234126 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -41.108 flat angles C4'-P-C4' energy: -42.419 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -44.586 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: 10, replica: 8 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -739.138533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.138533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.138533 (E_RNA) where: Base-Base interactions energy: -405.047 where: short stacking energy: -161.812 Base-Backbone interact. energy: -3.411 local terms energy: -204.680357 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -45.883 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: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -766.439678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.439678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.639678 (E_RNA) where: Base-Base interactions energy: -424.779 where: short stacking energy: -166.312 Base-Backbone interact. energy: -3.547 local terms energy: -210.313718 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -44.420 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: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -771.176437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.176437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.376437 (E_RNA) where: Base-Base interactions energy: -429.108 where: short stacking energy: -172.075 Base-Backbone interact. energy: -3.514 local terms energy: -210.754500 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -48.770 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: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -769.943670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.943670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.343670 (E_RNA) where: Base-Base interactions energy: -420.951 where: short stacking energy: -158.348 Base-Backbone interact. energy: -3.099 local terms energy: -216.293692 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: -129.600 (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: 233 Temperature: 1.050000 Total energy: -742.251602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.251602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.251602 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -162.153 Base-Backbone interact. energy: -3.009 local terms energy: -207.130717 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -30.918 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: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -757.438779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.438779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.838779 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -164.210 Base-Backbone interact. energy: -2.952 local terms energy: -211.409633 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -750.151475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.151475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.351475 (E_RNA) where: Base-Base interactions energy: -409.209 where: short stacking energy: -162.269 Base-Backbone interact. energy: -3.044 local terms energy: -210.098343 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -41.029 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -45.762 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: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -756.585511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.585511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.385511 (E_RNA) where: Base-Base interactions energy: -413.225 where: short stacking energy: -160.492 Base-Backbone interact. energy: -2.981 local terms energy: -207.179222 where: bonds (distance) C4'-P energy: -46.677 bonds (distance) P-C4' energy: -39.563 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -45.485 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -746.650991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.650991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.250991 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -152.554 Base-Backbone interact. energy: -3.179 local terms energy: -208.593087 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -39.888 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -45.080 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -744.672002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.672002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.272002 (E_RNA) where: Base-Base interactions energy: -400.562 where: short stacking energy: -156.641 Base-Backbone interact. energy: -3.057 local terms energy: -209.653282 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -45.837 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: 10, replica: 8 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -729.986305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.986305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.986305 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -159.604 Base-Backbone interact. energy: -3.245 local terms energy: -200.746771 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -38.307 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -766.582588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.582588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.382588 (E_RNA) where: Base-Base interactions energy: -420.087 where: short stacking energy: -162.029 Base-Backbone interact. energy: -3.839 local terms energy: -209.456372 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -42.525 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -44.792 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: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -761.905964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.905964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905964 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -163.735 Base-Backbone interact. energy: -2.899 local terms energy: -212.716835 where: bonds (distance) C4'-P energy: -47.960 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -762.723144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.723144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.723144 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -157.603 Base-Backbone interact. energy: -3.212 local terms energy: -209.951751 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.529 flat angles P-C4'-P energy: -31.130 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -758.123941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.123941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.323941 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -163.962 Base-Backbone interact. energy: -3.388 local terms energy: -215.141742 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -745.798073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.798073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.198073 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -157.682 Base-Backbone interact. energy: -2.949 local terms energy: -207.362384 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -41.762 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -759.174172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.174172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.374172 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -165.983 Base-Backbone interact. energy: -3.954 local terms energy: -208.413669 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -43.320 flat angles C4'-P-C4' energy: -42.017 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -746.743339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.743339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.343339 (E_RNA) where: Base-Base interactions energy: -408.570 where: short stacking energy: -149.273 Base-Backbone interact. energy: -3.002 local terms energy: -203.770688 where: bonds (distance) C4'-P energy: -44.652 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -30.335 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -742.568519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.568519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.768519 (E_RNA) where: Base-Base interactions energy: -404.937 where: short stacking energy: -154.070 Base-Backbone interact. energy: -2.910 local terms energy: -206.920975 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -43.808 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -739.973087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.973087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.973087 (E_RNA) where: Base-Base interactions energy: -407.182 where: short stacking energy: -157.276 Base-Backbone interact. energy: -3.036 local terms energy: -203.755595 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -746.965596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.965596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.765596 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -152.020 Base-Backbone interact. energy: -3.512 local terms energy: -203.929429 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -43.195 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: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -771.545897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.545897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.945897 (E_RNA) where: Base-Base interactions energy: -425.709 where: short stacking energy: -162.144 Base-Backbone interact. energy: -3.856 local terms energy: -212.381430 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -47.420 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: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -768.904585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.904585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.304585 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -162.577 Base-Backbone interact. energy: -2.920 local terms energy: -213.120095 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -129.600 (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: 235 Temperature: 1.000000 Total energy: -769.384666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.384666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.784666 (E_RNA) where: Base-Base interactions energy: -428.365 where: short stacking energy: -163.043 Base-Backbone interact. energy: -2.126 local terms energy: -209.292857 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -35.112 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: 4, replica: 6 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -752.471067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.471067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.471067 (E_RNA) where: Base-Base interactions energy: -421.062 where: short stacking energy: -161.527 Base-Backbone interact. energy: -3.261 local terms energy: -202.148491 where: bonds (distance) C4'-P energy: -36.836 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -34.219 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -747.379183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.379183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.579183 (E_RNA) where: Base-Base interactions energy: -404.559 where: short stacking energy: -160.176 Base-Backbone interact. energy: -3.176 local terms energy: -211.844177 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -45.070 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: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -763.503633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.503633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.703633 (E_RNA) where: Base-Base interactions energy: -423.732 where: short stacking energy: -171.802 Base-Backbone interact. energy: -2.489 local terms energy: -209.483123 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -746.362148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.362148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.762148 (E_RNA) where: Base-Base interactions energy: -405.778 where: short stacking energy: -157.885 Base-Backbone interact. energy: -1.490 local terms energy: -209.494142 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -46.108 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: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -748.276373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.276373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.476373 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -160.513 Base-Backbone interact. energy: -3.171 local terms energy: -206.654565 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -41.526 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: -127.800 (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: 235 Temperature: 1.300000 Total energy: -746.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.704541 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -156.663 Base-Backbone interact. energy: -3.115 local terms energy: -211.726383 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -746.476501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.476501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.676501 (E_RNA) where: Base-Base interactions energy: -415.225 where: short stacking energy: -160.384 Base-Backbone interact. energy: -2.597 local terms energy: -200.855083 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -28.633 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: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -771.201440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.201440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.601440 (E_RNA) where: Base-Base interactions energy: -423.603 where: short stacking energy: -163.681 Base-Backbone interact. energy: -2.906 local terms energy: -215.092869 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -44.524 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -32.527 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: -129.600 (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: 236 Temperature: 0.950000 Total energy: -772.854211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.854211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.054211 (E_RNA) where: Base-Base interactions energy: -427.489 where: short stacking energy: -168.425 Base-Backbone interact. energy: -3.425 local terms energy: -214.140984 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -39.563 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -762.567559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.567559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.367559 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -165.421 Base-Backbone interact. energy: -2.936 local terms energy: -210.532298 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -45.178 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -758.214061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.214061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.414061 (E_RNA) where: Base-Base interactions energy: -413.336 where: short stacking energy: -166.899 Base-Backbone interact. energy: -1.456 local terms energy: -215.621820 where: bonds (distance) C4'-P energy: -47.658 bonds (distance) P-C4' energy: -42.214 flat angles C4'-P-C4' energy: -43.975 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -757.256039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.256039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.656039 (E_RNA) where: Base-Base interactions energy: -416.255 where: short stacking energy: -169.144 Base-Backbone interact. energy: -3.779 local terms energy: -207.621954 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: -129.600 (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: 236 Temperature: 1.150000 Total energy: -749.454836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.454836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.454836 (E_RNA) where: Base-Base interactions energy: -413.971 where: short stacking energy: -157.290 Base-Backbone interact. energy: -3.090 local terms energy: -206.393012 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -40.225 flat angles P-C4'-P energy: -34.063 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -740.617398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.617398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.417398 (E_RNA) where: Base-Base interactions energy: -402.966 where: short stacking energy: -151.746 Base-Backbone interact. energy: -2.570 local terms energy: -201.881123 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -39.886 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -42.053 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: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -739.922714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.922714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.722714 (E_RNA) where: Base-Base interactions energy: -402.358 where: short stacking energy: -157.131 Base-Backbone interact. energy: -3.089 local terms energy: -201.275654 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -43.132 Dist. restrs. and SS energy: -133.200 (S_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: 236 Temperature: 1.300000 Total energy: -745.286671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.286671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.286671 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -149.811 Base-Backbone interact. energy: -3.073 local terms energy: -201.094319 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -38.880 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -744.867054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.867054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.267054 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -149.171 Base-Backbone interact. energy: -2.879 local terms energy: -206.233927 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -41.146 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -43.921 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: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -773.807754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.807754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.207754 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -161.174 Base-Backbone interact. energy: -3.750 local terms energy: -214.931385 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.895 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -45.106 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -764.076577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.076577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.276577 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -168.551 Base-Backbone interact. energy: -3.019 local terms energy: -204.888872 where: bonds (distance) C4'-P energy: -42.552 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -43.691 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: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -747.511766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.511766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.911766 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -159.086 Base-Backbone interact. energy: -3.105 local terms energy: -211.188811 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: -129.600 (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: 237 Temperature: 1.050000 Total energy: -767.344665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.144665 (E_RNA) where: Base-Base interactions energy: -416.110 where: short stacking energy: -167.412 Base-Backbone interact. energy: -3.144 local terms energy: -214.890617 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -45.648 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -757.467195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.467195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.667195 (E_RNA) where: Base-Base interactions energy: -414.656 where: short stacking energy: -165.012 Base-Backbone interact. energy: -3.158 local terms energy: -211.853151 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -41.938 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -746.130446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.130446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.330446 (E_RNA) where: Base-Base interactions energy: -409.999 where: short stacking energy: -156.740 Base-Backbone interact. energy: -3.292 local terms energy: -205.039633 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -31.492 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -741.192047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.192047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.392047 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -164.825 Base-Backbone interact. energy: -3.169 local terms energy: -204.968652 where: bonds (distance) C4'-P energy: -41.634 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -40.202 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -736.587104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.587104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.187104 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -153.430 Base-Backbone interact. energy: -3.996 local terms energy: -193.494200 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -37.946 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -42.709 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: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -745.048329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.048329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.248329 (E_RNA) where: Base-Base interactions energy: -412.762 where: short stacking energy: -161.631 Base-Backbone interact. energy: -2.743 local terms energy: -201.742874 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -31.178 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -738.390769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.390769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.390769 (E_RNA) where: Base-Base interactions energy: -411.745 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.198 local terms energy: -200.447536 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -41.774 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -43.527 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -764.425984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.425984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.025984 (E_RNA) where: Base-Base interactions energy: -417.297 where: short stacking energy: -160.919 Base-Backbone interact. energy: -3.097 local terms energy: -212.631564 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -32.175 tors. eta vs tors. theta energy: -46.800 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: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -769.556467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.556467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.956467 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -161.257 Base-Backbone interact. energy: -3.127 local terms energy: -210.736818 where: bonds (distance) C4'-P energy: -41.530 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -34.188 tors. eta vs tors. theta energy: -45.190 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: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -766.092418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.092418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.292418 (E_RNA) where: Base-Base interactions energy: -418.684 where: short stacking energy: -174.181 Base-Backbone interact. energy: -3.207 local terms energy: -216.401347 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -44.505 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -753.284227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.284227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.884227 (E_RNA) where: Base-Base interactions energy: -412.511 where: short stacking energy: -156.351 Base-Backbone interact. energy: -2.859 local terms energy: -206.514148 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -41.284 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -44.097 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: 238 Temperature: 1.100000 Total energy: -757.852087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.852087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.852087 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -160.754 Base-Backbone interact. energy: -2.937 local terms energy: -214.865880 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -753.360658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.360658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.560658 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -161.636 Base-Backbone interact. energy: -2.987 local terms energy: -206.636816 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -43.809 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: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -751.570648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.570648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.770648 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -163.450 Base-Backbone interact. energy: -2.808 local terms energy: -203.638088 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -40.170 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -45.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -743.485914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.485914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.485914 (E_RNA) where: Base-Base interactions energy: -407.597 where: short stacking energy: -165.573 Base-Backbone interact. energy: -2.745 local terms energy: -207.143134 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -50.523 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: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -743.827647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.827647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.027647 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -152.148 Base-Backbone interact. energy: -1.747 local terms energy: -205.976289 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -30.302 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -742.232540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.232540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.232540 (E_RNA) where: Base-Base interactions energy: -403.755 where: short stacking energy: -157.626 Base-Backbone interact. energy: -3.258 local terms energy: -209.219350 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -768.718236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.718236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.918236 (E_RNA) where: Base-Base interactions energy: -422.909 where: short stacking energy: -167.523 Base-Backbone interact. energy: -3.041 local terms energy: -214.969182 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -46.935 Dist. restrs. and SS energy: -127.800 (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: 239 Temperature: 0.950000 Total energy: -754.548729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.548729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.748729 (E_RNA) where: Base-Base interactions energy: -417.064 where: short stacking energy: -166.247 Base-Backbone interact. energy: -3.325 local terms energy: -206.359229 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -41.274 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -43.667 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: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -770.189622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.189622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.389622 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -149.628 Base-Backbone interact. energy: -2.981 local terms energy: -213.415628 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -42.552 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: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -761.997839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.997839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.197839 (E_RNA) where: Base-Base interactions energy: -425.390 where: short stacking energy: -163.424 Base-Backbone interact. energy: -2.592 local terms energy: -206.215520 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -42.395 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -745.330977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.330977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.730977 (E_RNA) where: Base-Base interactions energy: -410.354 where: short stacking energy: -159.708 Base-Backbone interact. energy: -2.993 local terms energy: -202.383644 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -32.258 tors. eta vs tors. theta energy: -43.610 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -760.254689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.254689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.254689 (E_RNA) where: Base-Base interactions energy: -418.647 where: short stacking energy: -167.849 Base-Backbone interact. energy: -2.637 local terms energy: -212.970402 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -747.100934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.100934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.900934 (E_RNA) where: Base-Base interactions energy: -409.918 where: short stacking energy: -154.034 Base-Backbone interact. energy: -3.259 local terms energy: -200.724583 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -760.641205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.641205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.641205 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -162.328 Base-Backbone interact. energy: -2.947 local terms energy: -213.559754 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -43.668 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -742.496542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.496542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696542 (E_RNA) where: Base-Base interactions energy: -402.663 where: short stacking energy: -165.665 Base-Backbone interact. energy: -3.124 local terms energy: -208.909191 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -735.670920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.670920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.670920 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -153.173 Base-Backbone interact. energy: -3.777 local terms energy: -205.240372 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -41.095 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -760.221645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.221645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.421645 (E_RNA) where: Base-Base interactions energy: -411.295 where: short stacking energy: -167.624 Base-Backbone interact. energy: -2.964 local terms energy: -218.162694 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -34.916 tors. eta vs tors. theta energy: -46.756 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: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -765.242829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.242829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642829 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -164.552 Base-Backbone interact. energy: -4.433 local terms energy: -212.372343 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -35.282 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: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -769.900764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.900764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.300764 (E_RNA) where: Base-Base interactions energy: -430.619 where: short stacking energy: -154.568 Base-Backbone interact. energy: -3.218 local terms energy: -206.463338 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -42.099 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: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -755.141724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.141724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.541724 (E_RNA) where: Base-Base interactions energy: -426.199 where: short stacking energy: -162.585 Base-Backbone interact. energy: -2.587 local terms energy: -196.755973 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -40.002 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -29.378 tors. eta vs tors. theta energy: -43.075 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: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -764.334774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.334774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.734774 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -164.847 Base-Backbone interact. energy: -2.742 local terms energy: -213.001159 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -42.178 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -46.139 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: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -753.548097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.548097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.348097 (E_RNA) where: Base-Base interactions energy: -405.917 where: short stacking energy: -162.034 Base-Backbone interact. energy: -2.812 local terms energy: -211.619139 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -44.399 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: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -760.513860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.513860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.713860 (E_RNA) where: Base-Base interactions energy: -422.205 where: short stacking energy: -167.423 Base-Backbone interact. energy: -2.948 local terms energy: -207.560904 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -45.272 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: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -753.810262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.810262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.810262 (E_RNA) where: Base-Base interactions energy: -416.371 where: short stacking energy: -160.271 Base-Backbone interact. energy: -3.016 local terms energy: -208.422777 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -38.581 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -33.985 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -739.973502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.973502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.973502 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -163.411 Base-Backbone interact. energy: -3.190 local terms energy: -211.762793 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -735.242461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.242461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.242461 (E_RNA) where: Base-Base interactions energy: -405.240 where: short stacking energy: -161.182 Base-Backbone interact. energy: -2.916 local terms energy: -201.086284 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -37.997 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -763.288743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.288743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.488743 (E_RNA) where: Base-Base interactions energy: -419.026 where: short stacking energy: -167.546 Base-Backbone interact. energy: -2.866 local terms energy: -213.596613 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -770.105566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.105566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.305566 (E_RNA) where: Base-Base interactions energy: -421.920 where: short stacking energy: -164.409 Base-Backbone interact. energy: -2.987 local terms energy: -217.399135 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -770.995590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.995590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.995590 (E_RNA) where: Base-Base interactions energy: -422.520 where: short stacking energy: -165.398 Base-Backbone interact. energy: -3.276 local terms energy: -219.198826 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -42.248 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -769.877702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.877702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.077702 (E_RNA) where: Base-Base interactions energy: -422.445 where: short stacking energy: -167.809 Base-Backbone interact. energy: -3.557 local terms energy: -216.076057 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -44.059 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -47.072 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: 241 Temperature: 1.100000 Total energy: -761.139437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.139437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.539437 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -152.826 Base-Backbone interact. energy: -2.365 local terms energy: -203.039904 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -43.391 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -763.879228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.879228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.479228 (E_RNA) where: Base-Base interactions energy: -419.731 where: short stacking energy: -167.681 Base-Backbone interact. energy: -2.937 local terms energy: -209.811035 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -47.198 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -755.776685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.776685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.976685 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -162.133 Base-Backbone interact. energy: -4.013 local terms energy: -209.265859 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -45.917 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -750.967104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.967104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.567104 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -167.767 Base-Backbone interact. energy: -2.990 local terms energy: -197.087825 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -27.920 tors. eta vs tors. theta energy: -43.877 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -748.398140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.398140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.798140 (E_RNA) where: Base-Base interactions energy: -410.665 where: short stacking energy: -160.447 Base-Backbone interact. energy: -2.967 local terms energy: -205.166655 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -42.139 flat angles P-C4'-P energy: -31.206 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: -129.600 (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: 241 Temperature: 1.350000 Total energy: -739.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.302932 (E_RNA) where: Base-Base interactions energy: -407.797 where: short stacking energy: -161.592 Base-Backbone interact. energy: -3.100 local terms energy: -202.405243 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -765.978715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.978715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.178715 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -164.936 Base-Backbone interact. energy: -2.921 local terms energy: -211.386157 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.079 flat angles P-C4'-P energy: -32.032 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -769.176805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.176805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376805 (E_RNA) where: Base-Base interactions energy: -421.305 where: short stacking energy: -167.721 Base-Backbone interact. energy: -3.550 local terms energy: -216.522004 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.617 flat angles P-C4'-P energy: -32.606 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -761.624820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.624820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.624820 (E_RNA) where: Base-Base interactions energy: -423.601 where: short stacking energy: -163.349 Base-Backbone interact. energy: -3.041 local terms energy: -208.982821 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -762.569504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.569504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.969504 (E_RNA) where: Base-Base interactions energy: -417.507 where: short stacking energy: -159.114 Base-Backbone interact. energy: -3.312 local terms energy: -212.150819 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -44.874 flat angles P-C4'-P energy: -33.552 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -757.878249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.878249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.278249 (E_RNA) where: Base-Base interactions energy: -413.346 where: short stacking energy: -158.970 Base-Backbone interact. energy: -3.073 local terms energy: -211.859636 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -46.951 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -750.079137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.079137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.279137 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -166.255 Base-Backbone interact. energy: -3.098 local terms energy: -201.434441 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -44.807 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -749.628046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.628046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.628046 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -162.483 Base-Backbone interact. energy: -2.956 local terms energy: -207.454970 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -33.157 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -750.140047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.140047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.340047 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -160.502 Base-Backbone interact. energy: -2.977 local terms energy: -212.960015 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -42.650 flat angles P-C4'-P energy: -33.084 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: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -740.069832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.069832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.869832 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -152.653 Base-Backbone interact. energy: -3.096 local terms energy: -205.356447 where: bonds (distance) C4'-P energy: -45.450 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -748.366029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.366029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.566029 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -163.157 Base-Backbone interact. energy: -3.007 local terms energy: -204.521912 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -42.750 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -772.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.635230 (E_RNA) where: Base-Base interactions energy: -430.444 where: short stacking energy: -172.554 Base-Backbone interact. energy: -3.671 local terms energy: -210.520549 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -45.770 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -769.822637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.822637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.022637 (E_RNA) where: Base-Base interactions energy: -422.664 where: short stacking energy: -167.878 Base-Backbone interact. energy: -3.101 local terms energy: -216.257542 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -43.198 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -758.796490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.796490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.996490 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -166.553 Base-Backbone interact. energy: -3.434 local terms energy: -209.306709 where: bonds (distance) C4'-P energy: -45.666 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -30.999 tors. eta vs tors. theta energy: -46.869 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: 4, replica: 9 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -769.071822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.071822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.271822 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -169.140 Base-Backbone interact. energy: -3.524 local terms energy: -211.398515 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -41.078 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -754.900787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.900787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.100787 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -162.611 Base-Backbone interact. energy: -2.715 local terms energy: -214.340583 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -31.193 tors. eta vs tors. theta energy: -46.894 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: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -743.553589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.553589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.353589 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -155.682 Base-Backbone interact. energy: -2.990 local terms energy: -204.793241 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -42.247 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: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -747.687269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.687269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.087269 (E_RNA) where: Base-Base interactions energy: -414.987 where: short stacking energy: -159.221 Base-Backbone interact. energy: -2.969 local terms energy: -200.131857 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: -129.600 (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: 243 Temperature: 1.250000 Total energy: -736.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.863852 (E_RNA) where: Base-Base interactions energy: -407.446 where: short stacking energy: -161.694 Base-Backbone interact. energy: -3.321 local terms energy: -200.096714 where: bonds (distance) C4'-P energy: -39.035 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -29.450 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: 9, replica: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -742.048762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.048762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448762 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -148.092 Base-Backbone interact. energy: -2.960 local terms energy: -210.306112 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -43.415 Dist. restrs. and SS energy: -129.600 (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: 243 Temperature: 1.350000 Total energy: -738.388553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.388553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.388553 (E_RNA) where: Base-Base interactions energy: -401.982 where: short stacking energy: -156.483 Base-Backbone interact. energy: -3.534 local terms energy: -206.872445 where: bonds (distance) C4'-P energy: -40.980 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -766.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.981270 (E_RNA) where: Base-Base interactions energy: -427.715 where: short stacking energy: -168.595 Base-Backbone interact. energy: -3.043 local terms energy: -210.222756 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -44.510 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -765.520227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.520227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.720227 (E_RNA) where: Base-Base interactions energy: -426.115 where: short stacking energy: -171.721 Base-Backbone interact. energy: -2.345 local terms energy: -209.260236 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -765.877037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.877037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.077037 (E_RNA) where: Base-Base interactions energy: -421.889 where: short stacking energy: -168.167 Base-Backbone interact. energy: -2.915 local terms energy: -213.273252 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -42.076 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -767.495983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.495983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.695983 (E_RNA) where: Base-Base interactions energy: -421.593 where: short stacking energy: -165.387 Base-Backbone interact. energy: -3.553 local terms energy: -214.550222 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.421 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -748.794766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.794766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.394766 (E_RNA) where: Base-Base interactions energy: -409.779 where: short stacking energy: -159.478 Base-Backbone interact. energy: -3.035 local terms energy: -204.580449 where: bonds (distance) C4'-P energy: -40.102 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -33.615 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: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -756.297428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.297428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.697428 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -159.859 Base-Backbone interact. energy: -5.960 local terms energy: -211.424083 where: bonds (distance) C4'-P energy: -44.535 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -42.511 flat angles P-C4'-P energy: -32.583 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: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -753.999972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.999972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.199972 (E_RNA) where: Base-Base interactions energy: -417.891 where: short stacking energy: -168.553 Base-Backbone interact. energy: -3.409 local terms energy: -204.899478 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -724.922112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.922112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.122112 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -151.117 Base-Backbone interact. energy: -2.152 local terms energy: -196.339538 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -40.583 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: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -741.464073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.464073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664073 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.974 local terms energy: -207.716270 where: bonds (distance) C4'-P energy: -47.301 bonds (distance) P-C4' energy: -42.426 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: -127.800 (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: 244 Temperature: 1.350000 Total energy: -747.722987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.722987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.922987 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -152.392 Base-Backbone interact. energy: -3.947 local terms energy: -210.190379 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -43.037 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -42.487 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -769.076219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.076219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.276219 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -171.030 Base-Backbone interact. energy: -3.067 local terms energy: -216.381232 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -764.338954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.338954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.138954 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -158.864 Base-Backbone interact. energy: -3.329 local terms energy: -218.252085 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -767.006202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.006202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.206202 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -163.785 Base-Backbone interact. energy: -3.259 local terms energy: -212.826365 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -43.855 flat angles P-C4'-P energy: -35.209 tors. eta vs tors. theta energy: -44.861 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -755.955005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.955005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.555005 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -152.374 Base-Backbone interact. energy: -3.803 local terms energy: -213.238284 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -44.681 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -753.058257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.058257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.258257 (E_RNA) where: Base-Base interactions energy: -418.678 where: short stacking energy: -167.021 Base-Backbone interact. energy: -3.452 local terms energy: -203.128164 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -45.876 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -747.633412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.633412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.833412 (E_RNA) where: Base-Base interactions energy: -407.106 where: short stacking energy: -160.610 Base-Backbone interact. energy: -2.471 local terms energy: -210.255789 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -39.145 flat angles P-C4'-P energy: -31.700 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -752.819795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.819795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.619795 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -159.378 Base-Backbone interact. energy: -4.108 local terms energy: -207.772537 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -43.640 flat angles C4'-P-C4' energy: -42.058 flat angles P-C4'-P energy: -31.059 tors. eta vs tors. theta energy: -44.116 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -748.599908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.599908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.599908 (E_RNA) where: Base-Base interactions energy: -406.177 where: short stacking energy: -162.293 Base-Backbone interact. energy: -3.392 local terms energy: -213.030854 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -45.406 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -733.679857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.679857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.279857 (E_RNA) where: Base-Base interactions energy: -399.299 where: short stacking energy: -155.352 Base-Backbone interact. energy: -2.560 local terms energy: -200.421382 where: bonds (distance) C4'-P energy: -40.414 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -45.543 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: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -736.706705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.706705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.906705 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -157.987 Base-Backbone interact. energy: -3.136 local terms energy: -206.589440 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -45.123 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -44.132 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -764.346922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.346922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.146922 (E_RNA) where: Base-Base interactions energy: -412.732 where: short stacking energy: -164.711 Base-Backbone interact. energy: -4.513 local terms energy: -213.901500 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -41.760 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -762.598346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.598346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.798346 (E_RNA) where: Base-Base interactions energy: -421.542 where: short stacking energy: -166.267 Base-Backbone interact. energy: -3.275 local terms energy: -209.981190 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -127.800 (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: 246 Temperature: 1.000000 Total energy: -758.978316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.978316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.778316 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -153.251 Base-Backbone interact. energy: -3.442 local terms energy: -208.792800 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -764.149211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.149211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.149211 (E_RNA) where: Base-Base interactions energy: -424.770 where: short stacking energy: -168.241 Base-Backbone interact. energy: -2.826 local terms energy: -210.553380 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -42.491 flat angles P-C4'-P energy: -34.439 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -760.612233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.612233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.812233 (E_RNA) where: Base-Base interactions energy: -422.033 where: short stacking energy: -166.840 Base-Backbone interact. energy: -2.573 local terms energy: -208.206162 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -40.321 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -49.148 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -751.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.322212 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -163.925 Base-Backbone interact. energy: -2.962 local terms energy: -215.561162 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -44.619 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -750.525600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.525600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.925600 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -159.022 Base-Backbone interact. energy: -2.838 local terms energy: -204.645512 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: -129.600 (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: 246 Temperature: 1.250000 Total energy: -746.313994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.313994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.713994 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -160.308 Base-Backbone interact. energy: -3.069 local terms energy: -196.287506 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -38.469 flat angles P-C4'-P energy: -28.794 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -741.976633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.976633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.976633 (E_RNA) where: Base-Base interactions energy: -408.601 where: short stacking energy: -164.846 Base-Backbone interact. energy: -3.264 local terms energy: -204.112226 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -41.531 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -749.260014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.260014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.260014 (E_RNA) where: Base-Base interactions energy: -416.261 where: short stacking energy: -161.813 Base-Backbone interact. energy: -3.102 local terms energy: -203.897268 where: bonds (distance) C4'-P energy: -38.722 bonds (distance) P-C4' energy: -42.363 flat angles C4'-P-C4' energy: -43.249 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -758.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.174246 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -164.359 Base-Backbone interact. energy: -3.220 local terms energy: -206.090935 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -763.975753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.975753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.175753 (E_RNA) where: Base-Base interactions energy: -421.375 where: short stacking energy: -171.676 Base-Backbone interact. energy: -3.256 local terms energy: -211.545101 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -759.934658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.934658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.734658 (E_RNA) where: Base-Base interactions energy: -414.911 where: short stacking energy: -161.083 Base-Backbone interact. energy: -2.684 local terms energy: -209.139748 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -43.522 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -759.139213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.139213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.739213 (E_RNA) where: Base-Base interactions energy: -418.696 where: short stacking energy: -165.067 Base-Backbone interact. energy: -3.098 local terms energy: -205.945458 where: bonds (distance) C4'-P energy: -43.448 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -43.446 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -45.047 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -761.451547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.451547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.651547 (E_RNA) where: Base-Base interactions energy: -419.161 where: short stacking energy: -167.124 Base-Backbone interact. energy: -4.301 local terms energy: -210.189573 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -42.933 flat angles C4'-P-C4' energy: -40.300 flat angles P-C4'-P energy: -31.794 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: -127.800 (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: 247 Temperature: 1.150000 Total energy: -758.614570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.614570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.814570 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -163.997 Base-Backbone interact. energy: -2.925 local terms energy: -205.263760 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -127.800 (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: 247 Temperature: 1.200000 Total energy: -746.552242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.552242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.352242 (E_RNA) where: Base-Base interactions energy: -403.015 where: short stacking energy: -153.010 Base-Backbone interact. energy: -2.946 local terms energy: -207.391574 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -740.732503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.732503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.932503 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -159.486 Base-Backbone interact. energy: -2.989 local terms energy: -211.244447 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -743.949453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.949453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.349453 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -154.414 Base-Backbone interact. energy: -3.027 local terms energy: -206.364496 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.024 tors. eta vs tors. theta energy: -45.988 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -732.115103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.115103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.315103 (E_RNA) where: Base-Base interactions energy: -397.563 where: short stacking energy: -157.644 Base-Backbone interact. energy: -2.686 local terms energy: -204.065979 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -41.617 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -760.992698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.992698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.192698 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -169.786 Base-Backbone interact. energy: -3.115 local terms energy: -211.354383 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -43.163 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -48.378 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -760.918572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.918572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.718572 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -163.529 Base-Backbone interact. energy: -2.534 local terms energy: -209.853447 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -42.223 flat angles C4'-P-C4' energy: -43.482 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -770.173781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.173781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.373781 (E_RNA) where: Base-Base interactions energy: -431.948 where: short stacking energy: -172.591 Base-Backbone interact. energy: -2.893 local terms energy: -207.533142 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -42.105 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -33.534 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -759.850841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.850841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.050841 (E_RNA) where: Base-Base interactions energy: -419.633 where: short stacking energy: -164.374 Base-Backbone interact. energy: -4.112 local terms energy: -208.306235 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -44.715 flat angles C4'-P-C4' energy: -42.116 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -758.624434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.624434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.624434 (E_RNA) where: Base-Base interactions energy: -420.689 where: short stacking energy: -162.506 Base-Backbone interact. energy: -2.772 local terms energy: -209.163339 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -43.612 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -757.187307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.187307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.787307 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -162.425 Base-Backbone interact. energy: -2.985 local terms energy: -205.829793 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -43.648 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -746.221116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.221116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.421116 (E_RNA) where: Base-Base interactions energy: -412.081 where: short stacking energy: -156.484 Base-Backbone interact. energy: -3.119 local terms energy: -203.221039 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -748.219054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.219054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.219054 (E_RNA) where: Base-Base interactions energy: -414.211 where: short stacking energy: -160.216 Base-Backbone interact. energy: -3.010 local terms energy: -204.997870 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -43.159 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -744.768952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.768952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.968952 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -161.528 Base-Backbone interact. energy: -2.487 local terms energy: -210.199255 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -29.203 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: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -739.595724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.595724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.595724 (E_RNA) where: Base-Base interactions energy: -405.276 where: short stacking energy: -158.046 Base-Backbone interact. energy: -3.193 local terms energy: -205.126973 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -769.505959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.505959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.705959 (E_RNA) where: Base-Base interactions energy: -423.174 where: short stacking energy: -171.136 Base-Backbone interact. energy: -4.034 local terms energy: -214.497085 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -31.693 tors. eta vs tors. theta energy: -46.540 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -767.992872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.992872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.192872 (E_RNA) where: Base-Base interactions energy: -421.325 where: short stacking energy: -166.468 Base-Backbone interact. energy: -2.876 local terms energy: -215.992352 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -46.510 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: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -775.395929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.395929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.595929 (E_RNA) where: Base-Base interactions energy: -429.705 where: short stacking energy: -171.723 Base-Backbone interact. energy: -3.015 local terms energy: -214.875941 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.456 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -127.800 (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: 249 Temperature: 1.050000 Total energy: -767.061503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.061503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.261503 (E_RNA) where: Base-Base interactions energy: -425.124 where: short stacking energy: -171.334 Base-Backbone interact. energy: -3.094 local terms energy: -211.043838 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -42.592 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -48.849 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: 249 Temperature: 1.100000 Total energy: -761.096141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.096141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.296141 (E_RNA) where: Base-Base interactions energy: -417.945 where: short stacking energy: -163.829 Base-Backbone interact. energy: -2.915 local terms energy: -212.435984 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -44.419 flat angles C4'-P-C4' energy: -42.535 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -749.683970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.683970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.683970 (E_RNA) where: Base-Base interactions energy: -411.804 where: short stacking energy: -167.232 Base-Backbone interact. energy: -2.525 local terms energy: -209.354722 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -47.637 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -755.556066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.556066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.756066 (E_RNA) where: Base-Base interactions energy: -412.141 where: short stacking energy: -161.600 Base-Backbone interact. energy: -3.485 local terms energy: -212.130055 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -39.889 flat angles P-C4'-P energy: -34.188 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -742.517812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.517812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.517812 (E_RNA) where: Base-Base interactions energy: -408.074 where: short stacking energy: -161.382 Base-Backbone interact. energy: -2.875 local terms energy: -205.568369 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -43.661 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -42.546 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -746.335714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.335714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.535714 (E_RNA) where: Base-Base interactions energy: -409.202 where: short stacking energy: -153.764 Base-Backbone interact. energy: -1.381 local terms energy: -207.952902 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -738.895385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.895385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.095385 (E_RNA) where: Base-Base interactions energy: -403.218 where: short stacking energy: -152.396 Base-Backbone interact. energy: -3.046 local terms energy: -204.830982 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -37.930 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -772.951522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.951522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.151522 (E_RNA) where: Base-Base interactions energy: -425.103 where: short stacking energy: -165.057 Base-Backbone interact. energy: -3.108 local terms energy: -216.940299 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -44.594 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -777.921472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.921472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.121472 (E_RNA) where: Base-Base interactions energy: -430.070 where: short stacking energy: -167.688 Base-Backbone interact. energy: -3.127 local terms energy: -216.924674 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -45.208 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -34.547 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: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -768.417349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.417349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.817349 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -164.521 Base-Backbone interact. energy: -3.655 local terms energy: -212.906987 where: bonds (distance) C4'-P energy: -47.815 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -34.654 tors. eta vs tors. theta energy: -45.896 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -757.919506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.919506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.919506 (E_RNA) where: Base-Base interactions energy: -419.786 where: short stacking energy: -156.330 Base-Backbone interact. energy: -3.130 local terms energy: -209.003712 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -34.983 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -761.058715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.058715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.058715 (E_RNA) where: Base-Base interactions energy: -423.240 where: short stacking energy: -170.998 Base-Backbone interact. energy: -3.771 local terms energy: -208.047645 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -39.551 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -44.492 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -759.191941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.191941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.391941 (E_RNA) where: Base-Base interactions energy: -414.197 where: short stacking energy: -160.470 Base-Backbone interact. energy: -3.593 local terms energy: -213.602226 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -43.732 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -757.085512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.085512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.285512 (E_RNA) where: Base-Base interactions energy: -417.675 where: short stacking energy: -166.305 Base-Backbone interact. energy: -3.136 local terms energy: -208.474063 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -748.369763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.369763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.769763 (E_RNA) where: Base-Base interactions energy: -413.674 where: short stacking energy: -163.242 Base-Backbone interact. energy: -2.525 local terms energy: -202.570927 where: bonds (distance) C4'-P energy: -41.216 bonds (distance) P-C4' energy: -40.905 flat angles C4'-P-C4' energy: -44.556 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: -129.600 (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: 250 Temperature: 1.300000 Total energy: -755.979880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.979880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.979880 (E_RNA) where: Base-Base interactions energy: -420.400 where: short stacking energy: -163.852 Base-Backbone interact. energy: -3.245 local terms energy: -206.335004 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -43.112 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -745.700796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.700796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.100796 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -161.689 Base-Backbone interact. energy: -2.953 local terms energy: -204.283400 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -42.397 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -129.600 (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: 251 Temperature: 0.900000 Total energy: -769.978720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.978720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.178720 (E_RNA) where: Base-Base interactions energy: -430.700 where: short stacking energy: -170.263 Base-Backbone interact. energy: -2.953 local terms energy: -208.525447 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -41.676 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -772.359952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.359952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.559952 (E_RNA) where: Base-Base interactions energy: -425.636 where: short stacking energy: -164.908 Base-Backbone interact. energy: -2.919 local terms energy: -216.005484 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -771.715545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.715545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.915545 (E_RNA) where: Base-Base interactions energy: -426.167 where: short stacking energy: -167.678 Base-Backbone interact. energy: -2.162 local terms energy: -215.586373 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -33.668 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -766.712817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.712817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.712817 (E_RNA) where: Base-Base interactions energy: -431.708 where: short stacking energy: -171.991 Base-Backbone interact. energy: -3.041 local terms energy: -205.963232 where: bonds (distance) C4'-P energy: -40.557 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -756.810895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.810895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.810895 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -163.132 Base-Backbone interact. energy: -3.012 local terms energy: -211.105594 where: bonds (distance) C4'-P energy: -42.375 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -43.106 flat angles P-C4'-P energy: -34.560 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -756.069023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.069023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.269023 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.953 local terms energy: -212.799913 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -40.353 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -50.004 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: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -757.103817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.103817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.703817 (E_RNA) where: Base-Base interactions energy: -415.159 where: short stacking energy: -161.032 Base-Backbone interact. energy: -3.564 local terms energy: -206.981297 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -45.524 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -754.868535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.868535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.068535 (E_RNA) where: Base-Base interactions energy: -415.913 where: short stacking energy: -161.560 Base-Backbone interact. energy: -3.046 local terms energy: -208.109262 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -48.215 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -743.535200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.535200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.535200 (E_RNA) where: Base-Base interactions energy: -410.484 where: short stacking energy: -158.970 Base-Backbone interact. energy: -3.005 local terms energy: -204.045940 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -40.874 flat angles C4'-P-C4' energy: -43.091 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -44.095 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -748.857670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.857670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.657670 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -160.280 Base-Backbone interact. energy: -3.020 local terms energy: -207.214611 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -42.663 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -44.335 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -775.317395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.317395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.517395 (E_RNA) where: Base-Base interactions energy: -432.150 where: short stacking energy: -168.595 Base-Backbone interact. energy: -0.556 local terms energy: -214.811714 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -767.720454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.720454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.320454 (E_RNA) where: Base-Base interactions energy: -420.594 where: short stacking energy: -168.005 Base-Backbone interact. energy: -4.073 local terms energy: -211.653514 where: bonds (distance) C4'-P energy: -48.092 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -45.247 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: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -766.062649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.062649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.262649 (E_RNA) where: Base-Base interactions energy: -422.713 where: short stacking energy: -167.480 Base-Backbone interact. energy: -3.063 local terms energy: -212.486601 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -767.291803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.291803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.891803 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -164.903 Base-Backbone interact. energy: -2.965 local terms energy: -214.153144 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -35.443 tors. eta vs tors. theta energy: -45.363 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -751.575144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.575144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.775144 (E_RNA) where: Base-Base interactions energy: -410.701 where: short stacking energy: -155.766 Base-Backbone interact. energy: -3.536 local terms energy: -209.538327 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -46.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -726.581856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.581856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.781856 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -152.325 Base-Backbone interact. energy: -2.662 local terms energy: -202.626952 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -39.885 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -756.604006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.604006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.804006 (E_RNA) where: Base-Base interactions energy: -426.786 where: short stacking energy: -169.197 Base-Backbone interact. energy: -2.046 local terms energy: -199.971746 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -41.851 flat angles C4'-P-C4' energy: -38.685 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -44.532 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: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -748.109087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.109087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.709087 (E_RNA) where: Base-Base interactions energy: -408.769 where: short stacking energy: -156.551 Base-Backbone interact. energy: -2.980 local terms energy: -204.960179 where: bonds (distance) C4'-P energy: -43.183 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: -131.400 (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: 252 Temperature: 1.300000 Total energy: -751.796616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.796616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.996616 (E_RNA) where: Base-Base interactions energy: -412.539 where: short stacking energy: -165.039 Base-Backbone interact. energy: -3.095 local terms energy: -208.362473 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -33.479 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -127.800 (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: 252 Temperature: 1.350000 Total energy: -744.203179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.203179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.803179 (E_RNA) where: Base-Base interactions energy: -409.769 where: short stacking energy: -161.058 Base-Backbone interact. energy: -3.099 local terms energy: -199.935684 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -44.503 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -32.476 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -771.402516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.402516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.602516 (E_RNA) where: Base-Base interactions energy: -429.443 where: short stacking energy: -167.189 Base-Backbone interact. energy: -2.758 local terms energy: -211.402120 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -32.788 tors. eta vs tors. theta energy: -46.407 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -754.652546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.652546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.852546 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -168.246 Base-Backbone interact. energy: -3.191 local terms energy: -209.101589 where: bonds (distance) C4'-P energy: -41.318 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -49.190 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -763.546788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.546788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.546788 (E_RNA) where: Base-Base interactions energy: -422.106 where: short stacking energy: -169.199 Base-Backbone interact. energy: -3.043 local terms energy: -212.397354 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -769.114124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.114124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.314124 (E_RNA) where: Base-Base interactions energy: -422.332 where: short stacking energy: -164.509 Base-Backbone interact. energy: -3.403 local terms energy: -215.578249 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -753.487678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.487678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.887678 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -159.481 Base-Backbone interact. energy: -4.073 local terms energy: -211.344871 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -41.237 flat angles P-C4'-P energy: -35.469 tors. eta vs tors. theta energy: -45.094 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: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -740.236099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.236099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.436099 (E_RNA) where: Base-Base interactions energy: -396.993 where: short stacking energy: -156.718 Base-Backbone interact. energy: -3.092 local terms energy: -212.351310 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.857 flat angles P-C4'-P energy: -35.081 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: -127.800 (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: 253 Temperature: 1.200000 Total energy: -743.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.243602 (E_RNA) where: Base-Base interactions energy: -406.180 where: short stacking energy: -159.913 Base-Backbone interact. energy: -3.420 local terms energy: -207.643632 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -31.659 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -740.826234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.826234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.026234 (E_RNA) where: Base-Base interactions energy: -409.085 where: short stacking energy: -160.090 Base-Backbone interact. energy: -3.033 local terms energy: -200.908644 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -40.679 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -32.784 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -748.457203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.457203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.657203 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -160.910 Base-Backbone interact. energy: -0.145 local terms energy: -205.467622 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -748.012065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.012065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.012065 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -165.380 Base-Backbone interact. energy: -2.425 local terms energy: -205.966510 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -41.931 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -765.206546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.206546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.406546 (E_RNA) where: Base-Base interactions energy: -420.696 where: short stacking energy: -171.477 Base-Backbone interact. energy: -3.148 local terms energy: -213.562268 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -47.657 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: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -771.994608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.994608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.194608 (E_RNA) where: Base-Base interactions energy: -422.668 where: short stacking energy: -169.185 Base-Backbone interact. energy: -3.351 local terms energy: -218.175841 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -35.029 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -771.815838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.815838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.015838 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -167.272 Base-Backbone interact. energy: -2.954 local terms energy: -214.631791 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -47.586 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -754.280097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.280097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480097 (E_RNA) where: Base-Base interactions energy: -418.199 where: short stacking energy: -166.636 Base-Backbone interact. energy: -2.958 local terms energy: -205.322815 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -43.876 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -764.231610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.231610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.431610 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -167.470 Base-Backbone interact. energy: -3.098 local terms energy: -209.457440 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -752.161059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.161059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.761059 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -158.857 Base-Backbone interact. energy: -3.017 local terms energy: -199.241804 where: bonds (distance) C4'-P energy: -42.206 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -29.350 tors. eta vs tors. theta energy: -43.307 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: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -756.879251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.879251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.079251 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -158.392 Base-Backbone interact. energy: -4.133 local terms energy: -210.392760 where: bonds (distance) C4'-P energy: -46.089 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -43.963 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -748.444651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.444651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.644651 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -160.696 Base-Backbone interact. energy: -3.139 local terms energy: -212.049821 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -41.155 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -748.114708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.114708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.914708 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -159.354 Base-Backbone interact. energy: -3.368 local terms energy: -203.898806 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -31.709 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -746.229107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.229107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.629107 (E_RNA) where: Base-Base interactions energy: -409.502 where: short stacking energy: -163.104 Base-Backbone interact. energy: -3.027 local terms energy: -204.100255 where: bonds (distance) C4'-P energy: -43.861 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -39.503 flat angles P-C4'-P energy: -31.637 tors. eta vs tors. theta energy: -45.877 Dist. restrs. and SS energy: -129.600 (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: 255 Temperature: 0.900000 Total energy: -768.889422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.889422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.089422 (E_RNA) where: Base-Base interactions energy: -427.788 where: short stacking energy: -167.209 Base-Backbone interact. energy: -3.001 local terms energy: -210.300720 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -41.799 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -769.793525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.793525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.993525 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -167.813 Base-Backbone interact. energy: -2.923 local terms energy: -211.555562 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: -127.800 (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: 255 Temperature: 1.000000 Total energy: -764.860687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.860687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.060687 (E_RNA) where: Base-Base interactions energy: -427.954 where: short stacking energy: -168.673 Base-Backbone interact. energy: -2.986 local terms energy: -206.120110 where: bonds (distance) C4'-P energy: -39.382 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -44.653 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -768.424088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.424088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.624088 (E_RNA) where: Base-Base interactions energy: -422.939 where: short stacking energy: -166.723 Base-Backbone interact. energy: -3.409 local terms energy: -214.276244 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -757.016800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.016800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.016800 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -168.768 Base-Backbone interact. energy: -2.890 local terms energy: -210.881094 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -761.704695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.704695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.104695 (E_RNA) where: Base-Base interactions energy: -416.392 where: short stacking energy: -158.310 Base-Backbone interact. energy: -3.894 local terms energy: -211.818600 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -45.167 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: -129.600 (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: 255 Temperature: 1.200000 Total energy: -756.423818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.423818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.823818 (E_RNA) where: Base-Base interactions energy: -415.358 where: short stacking energy: -156.685 Base-Backbone interact. energy: -1.779 local terms energy: -209.686630 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -755.744888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.744888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.944888 (E_RNA) where: Base-Base interactions energy: -414.823 where: short stacking energy: -164.430 Base-Backbone interact. energy: -1.329 local terms energy: -211.792971 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -45.594 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: 3 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -737.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.982374 (E_RNA) where: Base-Base interactions energy: -397.443 where: short stacking energy: -150.110 Base-Backbone interact. energy: -2.260 local terms energy: -204.278678 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -33.203 tors. eta vs tors. theta energy: -40.772 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -740.699896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.699896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.699896 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -161.283 Base-Backbone interact. energy: -3.615 local terms energy: -205.733864 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -767.915971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.915971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.315971 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -160.493 Base-Backbone interact. energy: -3.904 local terms energy: -209.505065 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -129.600 (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: 256 Temperature: 0.950000 Total energy: -769.521979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.521979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.721979 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -170.147 Base-Backbone interact. energy: -2.724 local terms energy: -213.691745 where: bonds (distance) C4'-P energy: -46.296 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -45.303 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: -127.800 (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: 256 Temperature: 1.000000 Total energy: -765.704154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.704154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.104154 (E_RNA) where: Base-Base interactions energy: -421.433 where: short stacking energy: -154.582 Base-Backbone interact. energy: -3.012 local terms energy: -211.659253 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -45.215 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: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -766.313271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.313271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.513271 (E_RNA) where: Base-Base interactions energy: -419.497 where: short stacking energy: -162.559 Base-Backbone interact. energy: -2.897 local terms energy: -216.118414 where: bonds (distance) C4'-P energy: -45.662 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -765.053224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.053224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.653224 (E_RNA) where: Base-Base interactions energy: -415.392 where: short stacking energy: -165.316 Base-Backbone interact. energy: -2.924 local terms energy: -215.337323 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.645 flat angles P-C4'-P energy: -33.236 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -749.835061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.835061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.835061 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -165.243 Base-Backbone interact. energy: -3.013 local terms energy: -210.593954 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -760.252166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.252166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.452166 (E_RNA) where: Base-Base interactions energy: -419.144 where: short stacking energy: -165.141 Base-Backbone interact. energy: -2.066 local terms energy: -211.242473 where: bonds (distance) C4'-P energy: -45.683 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -46.445 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: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -756.901792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.901792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.101792 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -167.400 Base-Backbone interact. energy: -2.976 local terms energy: -208.204733 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -33.199 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -738.254092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.254092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.454092 (E_RNA) where: Base-Base interactions energy: -401.066 where: short stacking energy: -159.313 Base-Backbone interact. energy: -3.018 local terms energy: -206.369466 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -42.311 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -741.848520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.848520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.448520 (E_RNA) where: Base-Base interactions energy: -407.014 where: short stacking energy: -145.541 Base-Backbone interact. energy: -3.664 local terms energy: -199.770816 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: -131.400 (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: 257 Temperature: 0.900000 Total energy: -770.957913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.957913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.357913 (E_RNA) where: Base-Base interactions energy: -420.370 where: short stacking energy: -165.493 Base-Backbone interact. energy: -2.975 local terms energy: -218.012873 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: -129.600 (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: 257 Temperature: 0.950000 Total energy: -766.213646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.213646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.413646 (E_RNA) where: Base-Base interactions energy: -416.947 where: short stacking energy: -168.959 Base-Backbone interact. energy: -3.052 local terms energy: -218.414165 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -755.063171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.063171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.263171 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -162.131 Base-Backbone interact. energy: -3.023 local terms energy: -206.267630 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -760.703090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.703090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.703090 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -169.530 Base-Backbone interact. energy: -2.914 local terms energy: -214.913289 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -757.242656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.242656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.242656 (E_RNA) where: Base-Base interactions energy: -423.160 where: short stacking energy: -166.173 Base-Backbone interact. energy: -2.937 local terms energy: -205.145326 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -42.731 flat angles C4'-P-C4' energy: -43.196 flat angles P-C4'-P energy: -29.473 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -756.779423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.779423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.779423 (E_RNA) where: Base-Base interactions energy: -418.908 where: short stacking energy: -165.218 Base-Backbone interact. energy: -3.404 local terms energy: -208.466981 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -43.778 flat angles P-C4'-P energy: -34.915 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -754.784611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.784611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.384611 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -161.044 Base-Backbone interact. energy: -3.252 local terms energy: -211.892069 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -35.518 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: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -747.043840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.043840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.243840 (E_RNA) where: Base-Base interactions energy: -409.653 where: short stacking energy: -166.775 Base-Backbone interact. energy: -3.379 local terms energy: -206.211740 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -41.547 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -32.513 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: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -740.039144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.039144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.839144 (E_RNA) where: Base-Base interactions energy: -397.922 where: short stacking energy: -155.151 Base-Backbone interact. energy: -2.907 local terms energy: -206.010003 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -31.379 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -750.360566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.360566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.560566 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -160.008 Base-Backbone interact. energy: -3.068 local terms energy: -202.947980 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -28.614 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -767.674013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.674013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.274013 (E_RNA) where: Base-Base interactions energy: -422.476 where: short stacking energy: -166.756 Base-Backbone interact. energy: -2.988 local terms energy: -210.809770 where: bonds (distance) C4'-P energy: -43.816 bonds (distance) P-C4' energy: -43.125 flat angles C4'-P-C4' energy: -45.241 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -778.487705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.487705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.687705 (E_RNA) where: Base-Base interactions energy: -429.282 where: short stacking energy: -168.703 Base-Backbone interact. energy: -4.160 local terms energy: -217.245842 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -759.332902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.332902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.932902 (E_RNA) where: Base-Base interactions energy: -417.030 where: short stacking energy: -160.866 Base-Backbone interact. energy: -2.994 local terms energy: -207.909794 where: bonds (distance) C4'-P energy: -46.067 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -757.484166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.484166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.484166 (E_RNA) where: Base-Base interactions energy: -418.771 where: short stacking energy: -164.982 Base-Backbone interact. energy: -3.239 local terms energy: -209.473303 where: bonds (distance) C4'-P energy: -44.888 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -46.365 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -755.068067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.068067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.268067 (E_RNA) where: Base-Base interactions energy: -419.028 where: short stacking energy: -163.538 Base-Backbone interact. energy: -3.007 local terms energy: -205.233216 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -45.211 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: 6, replica: 7 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -757.071529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.071529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.671529 (E_RNA) where: Base-Base interactions energy: -415.411 where: short stacking energy: -162.819 Base-Backbone interact. energy: -2.963 local terms energy: -207.297274 where: bonds (distance) C4'-P energy: -46.349 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -45.186 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -755.398532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.398532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.798532 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -151.204 Base-Backbone interact. energy: -3.916 local terms energy: -209.930348 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -40.190 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -33.547 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: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -752.962565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.962565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.562565 (E_RNA) where: Base-Base interactions energy: -405.366 where: short stacking energy: -159.131 Base-Backbone interact. energy: -4.370 local terms energy: -211.826735 where: bonds (distance) C4'-P energy: -46.212 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -33.881 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: 9, replica: 3 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -747.078720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.078720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.278720 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -169.314 Base-Backbone interact. energy: -3.041 local terms energy: -201.360148 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -41.389 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -742.587325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.587325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.787325 (E_RNA) where: Base-Base interactions energy: -408.530 where: short stacking energy: -151.726 Base-Backbone interact. energy: -3.310 local terms energy: -202.948046 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -42.780 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -39.574 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: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -767.869818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.869818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.469818 (E_RNA) where: Base-Base interactions energy: -419.289 where: short stacking energy: -162.918 Base-Backbone interact. energy: -3.736 local terms energy: -213.445275 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -774.026176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.026176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.226176 (E_RNA) where: Base-Base interactions energy: -430.763 where: short stacking energy: -170.533 Base-Backbone interact. energy: -3.334 local terms energy: -212.129202 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -40.291 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -34.045 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: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -767.263195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.263195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.263195 (E_RNA) where: Base-Base interactions energy: -426.492 where: short stacking energy: -167.803 Base-Backbone interact. energy: -2.954 local terms energy: -211.817145 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -43.253 flat angles P-C4'-P energy: -32.901 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: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -760.439232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.439232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.639232 (E_RNA) where: Base-Base interactions energy: -425.904 where: short stacking energy: -167.252 Base-Backbone interact. energy: -2.987 local terms energy: -203.747866 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -39.739 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -760.763764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.763764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.763764 (E_RNA) where: Base-Base interactions energy: -423.994 where: short stacking energy: -168.416 Base-Backbone interact. energy: -0.911 local terms energy: -209.858076 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -40.330 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -45.235 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -754.485006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.485006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.085006 (E_RNA) where: Base-Base interactions energy: -415.236 where: short stacking energy: -167.244 Base-Backbone interact. energy: -2.921 local terms energy: -204.928145 where: bonds (distance) C4'-P energy: -43.762 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -40.183 flat angles P-C4'-P energy: -30.675 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -768.530741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.530741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.730741 (E_RNA) where: Base-Base interactions energy: -426.406 where: short stacking energy: -167.216 Base-Backbone interact. energy: -1.641 local terms energy: -212.683846 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -43.515 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -747.196689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.196689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.196689 (E_RNA) where: Base-Base interactions energy: -410.682 where: short stacking energy: -161.194 Base-Backbone interact. energy: -3.877 local terms energy: -206.638144 where: bonds (distance) C4'-P energy: -44.858 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -754.961436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.961436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.161436 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -163.637 Base-Backbone interact. energy: -3.337 local terms energy: -210.760490 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -43.974 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -127.800 (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: 259 Temperature: 1.350000 Total energy: -740.386608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.386608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.986608 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -147.239 Base-Backbone interact. energy: -2.750 local terms energy: -206.254522 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -41.721 flat angles C4'-P-C4' energy: -40.656 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -774.674651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.674651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.874651 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -172.590 Base-Backbone interact. energy: -3.113 local terms energy: -215.742210 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -43.631 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: -127.800 (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: 260 Temperature: 0.950000 Total energy: -767.857020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.857020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.257020 (E_RNA) where: Base-Base interactions energy: -420.871 where: short stacking energy: -166.150 Base-Backbone interact. energy: -2.474 local terms energy: -214.911621 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -45.243 flat angles P-C4'-P energy: -34.922 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -764.464308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.464308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.664308 (E_RNA) where: Base-Base interactions energy: -425.584 where: short stacking energy: -168.751 Base-Backbone interact. energy: -2.875 local terms energy: -208.205467 where: bonds (distance) C4'-P energy: -43.326 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -43.972 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: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -763.144784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.144784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.344784 (E_RNA) where: Base-Base interactions energy: -422.197 where: short stacking energy: -167.202 Base-Backbone interact. energy: -1.633 local terms energy: -211.514781 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -44.133 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -127.800 (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: 260 Temperature: 1.100000 Total energy: -752.955655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.955655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.555655 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -161.757 Base-Backbone interact. energy: -1.689 local terms energy: -205.264569 where: bonds (distance) C4'-P energy: -44.052 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -44.858 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -754.516803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.516803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.316803 (E_RNA) where: Base-Base interactions energy: -419.681 where: short stacking energy: -168.412 Base-Backbone interact. energy: -2.604 local terms energy: -199.031828 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -38.877 flat angles C4'-P-C4' energy: -41.537 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -45.038 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -748.106143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.106143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.106143 (E_RNA) where: Base-Base interactions energy: -407.404 where: short stacking energy: -162.239 Base-Backbone interact. energy: -3.091 local terms energy: -211.611439 where: bonds (distance) C4'-P energy: -43.932 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -46.740 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -754.693167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.693167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.893167 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -154.805 Base-Backbone interact. energy: -3.130 local terms energy: -211.179648 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -744.482971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.482971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.482971 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -171.275 Base-Backbone interact. energy: -2.941 local terms energy: -203.019782 where: bonds (distance) C4'-P energy: -39.402 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -752.757838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.757838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.357838 (E_RNA) where: Base-Base interactions energy: -413.274 where: short stacking energy: -160.816 Base-Backbone interact. energy: -3.220 local terms energy: -204.863656 where: bonds (distance) C4'-P energy: -41.663 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -30.043 tors. eta vs tors. theta energy: -43.707 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: 1, replica: 5 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -770.508935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.508935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.708935 (E_RNA) where: Base-Base interactions energy: -423.333 where: short stacking energy: -169.112 Base-Backbone interact. energy: -2.887 local terms energy: -216.488545 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -47.703 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -760.591987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.591987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.991987 (E_RNA) where: Base-Base interactions energy: -421.992 where: short stacking energy: -167.208 Base-Backbone interact. energy: -1.526 local terms energy: -207.474975 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -33.766 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: -129.600 (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: 261 Temperature: 1.000000 Total energy: -760.226436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.226436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.426436 (E_RNA) where: Base-Base interactions energy: -416.154 where: short stacking energy: -164.906 Base-Backbone interact. energy: -3.293 local terms energy: -212.979349 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -44.503 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -745.568441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.568441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.768441 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -161.974 Base-Backbone interact. energy: -3.202 local terms energy: -210.230051 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -31.258 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -761.638168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.638168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.838168 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -161.086 Base-Backbone interact. energy: -3.643 local terms energy: -212.635288 where: bonds (distance) C4'-P energy: -43.642 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -753.885631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.885631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.885631 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -166.661 Base-Backbone interact. energy: -3.063 local terms energy: -210.226588 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -759.455667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.455667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.655667 (E_RNA) where: Base-Base interactions energy: -414.837 where: short stacking energy: -165.001 Base-Backbone interact. energy: -2.911 local terms energy: -213.907625 where: bonds (distance) C4'-P energy: -44.662 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -45.615 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -735.222141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.222141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.222141 (E_RNA) where: Base-Base interactions energy: -395.514 where: short stacking energy: -156.910 Base-Backbone interact. energy: -3.233 local terms energy: -210.474499 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -43.481 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -758.528391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.528391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.728391 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -162.108 Base-Backbone interact. energy: -2.983 local terms energy: -207.783875 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: -127.800 (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: 261 Temperature: 1.350000 Total energy: -747.206910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.206910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.406910 (E_RNA) where: Base-Base interactions energy: -414.734 where: short stacking energy: -162.496 Base-Backbone interact. energy: -3.006 local terms energy: -201.666326 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -42.220 flat angles C4'-P-C4' energy: -41.491 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -43.950 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: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -776.522455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.522455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.722455 (E_RNA) where: Base-Base interactions energy: -428.627 where: short stacking energy: -170.918 Base-Backbone interact. energy: -2.981 local terms energy: -217.114749 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -43.093 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -772.531510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.531510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.731510 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -168.141 Base-Backbone interact. energy: -2.963 local terms energy: -209.197249 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -768.778207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.778207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.978207 (E_RNA) where: Base-Base interactions energy: -423.858 where: short stacking energy: -172.094 Base-Backbone interact. energy: -3.004 local terms energy: -214.115996 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -761.489217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.489217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.689217 (E_RNA) where: Base-Base interactions energy: -421.837 where: short stacking energy: -167.348 Base-Backbone interact. energy: -2.944 local terms energy: -208.908218 where: bonds (distance) C4'-P energy: -43.356 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -760.093154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.093154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.693154 (E_RNA) where: Base-Base interactions energy: -423.493 where: short stacking energy: -160.524 Base-Backbone interact. energy: -2.961 local terms energy: -202.238579 where: bonds (distance) C4'-P energy: -41.262 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -42.253 flat angles P-C4'-P energy: -29.244 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -754.847919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.847919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.047919 (E_RNA) where: Base-Base interactions energy: -414.630 where: short stacking energy: -164.868 Base-Backbone interact. energy: -3.635 local terms energy: -208.782875 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -39.984 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -47.377 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: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -747.506440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.506440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.306440 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -156.395 Base-Backbone interact. energy: -2.989 local terms energy: -204.752571 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -42.193 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -755.175569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.175569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.375569 (E_RNA) where: Base-Base interactions energy: -420.271 where: short stacking energy: -165.454 Base-Backbone interact. energy: -3.231 local terms energy: -203.873352 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -40.979 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -750.101825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.101825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.301825 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -162.047 Base-Backbone interact. energy: -3.039 local terms energy: -205.800214 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: -127.800 (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: 262 Temperature: 1.350000 Total energy: -735.932332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.932332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.932332 (E_RNA) where: Base-Base interactions energy: -398.992 where: short stacking energy: -162.740 Base-Backbone interact. energy: -3.165 local terms energy: -207.775080 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -28.492 tors. eta vs tors. theta energy: -48.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -774.347484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.347484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.547484 (E_RNA) where: Base-Base interactions energy: -429.632 where: short stacking energy: -172.718 Base-Backbone interact. energy: -3.346 local terms energy: -213.570211 where: bonds (distance) C4'-P energy: -47.169 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -43.753 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: -127.800 (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: 263 Temperature: 0.950000 Total energy: -764.910690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.910690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.910690 (E_RNA) where: Base-Base interactions energy: -418.649 where: short stacking energy: -168.125 Base-Backbone interact. energy: -3.569 local terms energy: -216.692486 where: bonds (distance) C4'-P energy: -44.163 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -44.953 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -48.246 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: 3, replica: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -763.682015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.682015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.282015 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -154.554 Base-Backbone interact. energy: -1.794 local terms energy: -212.781271 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -43.464 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -765.385962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.385962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.585962 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -161.656 Base-Backbone interact. energy: -2.723 local terms energy: -215.046231 where: bonds (distance) C4'-P energy: -46.623 bonds (distance) P-C4' energy: -41.827 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -758.288623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.288623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.888623 (E_RNA) where: Base-Base interactions energy: -416.608 where: short stacking energy: -160.999 Base-Backbone interact. energy: -3.596 local terms energy: -206.684686 where: bonds (distance) C4'-P energy: -43.901 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -752.807688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.807688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.007688 (E_RNA) where: Base-Base interactions energy: -415.645 where: short stacking energy: -160.822 Base-Backbone interact. energy: -2.999 local terms energy: -206.363676 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -33.759 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -754.368742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.368742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.568742 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -165.631 Base-Backbone interact. energy: -2.922 local terms energy: -200.436205 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -40.244 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -742.995382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.995382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.795382 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -157.669 Base-Backbone interact. energy: -2.004 local terms energy: -206.101375 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -751.239202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.239202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.439202 (E_RNA) where: Base-Base interactions energy: -414.054 where: short stacking energy: -157.133 Base-Backbone interact. energy: -2.490 local terms energy: -206.895690 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -49.204 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: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -744.902365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.902365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.102365 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -157.922 Base-Backbone interact. energy: -5.266 local terms energy: -209.349634 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -41.599 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -769.232460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.232460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.432460 (E_RNA) where: Base-Base interactions energy: -421.569 where: short stacking energy: -169.477 Base-Backbone interact. energy: -3.126 local terms energy: -216.737912 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -34.218 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -766.160200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.160200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.360200 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -164.863 Base-Backbone interact. energy: -1.704 local terms energy: -214.083346 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -33.191 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: -127.800 (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: 264 Temperature: 1.000000 Total energy: -768.124978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.124978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.324978 (E_RNA) where: Base-Base interactions energy: -424.135 where: short stacking energy: -165.119 Base-Backbone interact. energy: -3.130 local terms energy: -213.059198 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -766.056537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.056537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.456537 (E_RNA) where: Base-Base interactions energy: -416.481 where: short stacking energy: -163.358 Base-Backbone interact. energy: -3.002 local terms energy: -216.973150 where: bonds (distance) C4'-P energy: -45.673 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: -129.600 (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: 264 Temperature: 1.100000 Total energy: -760.115233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.115233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.115233 (E_RNA) where: Base-Base interactions energy: -421.924 where: short stacking energy: -163.500 Base-Backbone interact. energy: -2.968 local terms energy: -209.223242 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -759.732140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.732140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.132140 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -169.022 Base-Backbone interact. energy: -2.840 local terms energy: -206.504442 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -31.109 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: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -760.813046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.813046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.013046 (E_RNA) where: Base-Base interactions energy: -419.885 where: short stacking energy: -164.562 Base-Backbone interact. energy: -1.605 local terms energy: -211.523004 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -43.349 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -736.079856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.079856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.479856 (E_RNA) where: Base-Base interactions energy: -404.703 where: short stacking energy: -159.419 Base-Backbone interact. energy: -1.788 local terms energy: -199.988619 where: bonds (distance) C4'-P energy: -41.224 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -42.583 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -43.328 Dist. restrs. and SS energy: -129.600 (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: 264 Temperature: 1.300000 Total energy: -741.973297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.973297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.573297 (E_RNA) where: Base-Base interactions energy: -396.037 where: short stacking energy: -148.374 Base-Backbone interact. energy: -3.701 local terms energy: -210.835711 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -32.684 tors. eta vs tors. theta energy: -45.823 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -736.209749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.209749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.209749 (E_RNA) where: Base-Base interactions energy: -400.844 where: short stacking energy: -160.142 Base-Backbone interact. energy: -3.072 local terms energy: -206.293565 where: bonds (distance) C4'-P energy: -44.475 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -45.542 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -43.762 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -770.419240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.419240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.619240 (E_RNA) where: Base-Base interactions energy: -421.372 where: short stacking energy: -169.992 Base-Backbone interact. energy: -2.948 local terms energy: -218.299506 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -33.581 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -777.726422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.726422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.726422 (E_RNA) where: Base-Base interactions energy: -430.252 where: short stacking energy: -170.749 Base-Backbone interact. energy: -3.845 local terms energy: -217.629594 where: bonds (distance) C4'-P energy: -47.532 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -770.161523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.161523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.361523 (E_RNA) where: Base-Base interactions energy: -427.887 where: short stacking energy: -169.801 Base-Backbone interact. energy: -3.055 local terms energy: -211.419249 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -41.447 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -48.397 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -764.558092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.558092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.758092 (E_RNA) where: Base-Base interactions energy: -420.731 where: short stacking energy: -168.434 Base-Backbone interact. energy: -3.007 local terms energy: -213.020472 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: -127.800 (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: 265 Temperature: 1.100000 Total energy: -764.254675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.254675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.454675 (E_RNA) where: Base-Base interactions energy: -424.096 where: short stacking energy: -165.688 Base-Backbone interact. energy: -2.918 local terms energy: -209.440580 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -42.373 flat angles C4'-P-C4' energy: -43.371 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -45.933 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: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -752.846367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.846367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.046367 (E_RNA) where: Base-Base interactions energy: -421.464 where: short stacking energy: -165.048 Base-Backbone interact. energy: -3.088 local terms energy: -200.494165 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -43.441 Dist. restrs. and SS energy: -127.800 (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: 265 Temperature: 1.200000 Total energy: -746.314299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.314299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.714299 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -158.163 Base-Backbone interact. energy: -3.009 local terms energy: -204.658306 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -43.656 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -752.080330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.080330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.880330 (E_RNA) where: Base-Base interactions energy: -407.950 where: short stacking energy: -160.926 Base-Backbone interact. energy: -2.932 local terms energy: -207.998875 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -42.963 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: 9, replica: 3 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -743.965631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.965631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.565631 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -161.037 Base-Backbone interact. energy: -3.412 local terms energy: -200.498369 where: bonds (distance) C4'-P energy: -42.386 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -28.527 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: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -732.784366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.784366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.584366 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -164.041 Base-Backbone interact. energy: -3.299 local terms energy: -200.915015 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -42.114 Dist. restrs. and SS energy: -124.200 (S_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: -773.862709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.862709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.062709 (E_RNA) where: Base-Base interactions energy: -426.675 where: short stacking energy: -169.507 Base-Backbone interact. energy: -3.256 local terms energy: -216.131232 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -47.708 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: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -770.327955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.327955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.527955 (E_RNA) where: Base-Base interactions energy: -424.673 where: short stacking energy: -174.029 Base-Backbone interact. energy: -3.941 local terms energy: -213.913601 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -36.540 tors. eta vs tors. theta energy: -47.445 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: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -770.484957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.484957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.684957 (E_RNA) where: Base-Base interactions energy: -422.779 where: short stacking energy: -165.178 Base-Backbone interact. energy: -3.737 local terms energy: -216.169217 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -768.672595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.672595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.872595 (E_RNA) where: Base-Base interactions energy: -422.812 where: short stacking energy: -169.251 Base-Backbone interact. energy: -3.092 local terms energy: -214.967716 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -40.677 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -34.881 tors. eta vs tors. theta energy: -47.443 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: 5, replica: 6 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -757.917429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.917429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.117429 (E_RNA) where: Base-Base interactions energy: -415.671 where: short stacking energy: -164.043 Base-Backbone interact. energy: -2.255 local terms energy: -212.192133 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -44.105 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -47.512 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -744.936655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.936655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.936655 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -161.118 Base-Backbone interact. energy: -3.033 local terms energy: -204.990979 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -40.996 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -759.769069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.769069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.969069 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -162.137 Base-Backbone interact. energy: -4.013 local terms energy: -209.700999 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -42.143 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: -127.800 (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: 266 Temperature: 1.250000 Total energy: -739.986866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.986866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.986866 (E_RNA) where: Base-Base interactions energy: -403.188 where: short stacking energy: -159.668 Base-Backbone interact. energy: -2.994 local terms energy: -207.805367 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -39.010 flat angles P-C4'-P energy: -32.597 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -756.666344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.666344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.666344 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -163.308 Base-Backbone interact. energy: -2.459 local terms energy: -206.171860 where: bonds (distance) C4'-P energy: -43.262 bonds (distance) P-C4' energy: -41.344 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -757.948892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.948892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.148892 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -163.771 Base-Backbone interact. energy: -3.220 local terms energy: -207.159135 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -771.514101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.514101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.714101 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -169.263 Base-Backbone interact. energy: -2.927 local terms energy: -213.412517 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -32.984 tors. eta vs tors. theta energy: -46.702 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -762.660254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.660254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.860254 (E_RNA) where: Base-Base interactions energy: -420.076 where: short stacking energy: -170.750 Base-Backbone interact. energy: -2.984 local terms energy: -211.800010 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -48.707 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: 3, replica: 5 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -761.839065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.839065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.839065 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -165.308 Base-Backbone interact. energy: -2.547 local terms energy: -213.534321 where: bonds (distance) C4'-P energy: -47.607 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -764.391664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.391664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.591664 (E_RNA) where: Base-Base interactions energy: -424.118 where: short stacking energy: -165.476 Base-Backbone interact. energy: -2.565 local terms energy: -209.908783 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: -127.800 (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: 267 Temperature: 1.100000 Total energy: -759.688978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.688978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.888978 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -167.521 Base-Backbone interact. energy: -3.500 local terms energy: -203.303159 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -40.949 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -46.555 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -749.477589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.477589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.077589 (E_RNA) where: Base-Base interactions energy: -407.232 where: short stacking energy: -147.737 Base-Backbone interact. energy: -2.964 local terms energy: -207.881343 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -39.756 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -42.711 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: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -744.709356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.709356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.509356 (E_RNA) where: Base-Base interactions energy: -401.735 where: short stacking energy: -153.224 Base-Backbone interact. energy: -2.358 local terms energy: -207.416646 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -42.057 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -44.056 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: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -744.330812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.330812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.530812 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -153.213 Base-Backbone interact. energy: -1.077 local terms energy: -205.050211 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.046 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -30.516 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: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -725.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.773153 (E_RNA) where: Base-Base interactions energy: -389.259 where: short stacking energy: -148.146 Base-Backbone interact. energy: -3.115 local terms energy: -205.399777 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: -127.800 (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: 267 Temperature: 1.350000 Total energy: -742.875001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.875001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.075001 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -146.958 Base-Backbone interact. energy: -3.564 local terms energy: -208.334894 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -40.637 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -768.945704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.945704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.145704 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -168.684 Base-Backbone interact. energy: -3.541 local terms energy: -216.257352 where: bonds (distance) C4'-P energy: -47.645 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -44.882 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -47.781 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: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -770.043329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.043329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.043329 (E_RNA) where: Base-Base interactions energy: -426.678 where: short stacking energy: -168.464 Base-Backbone interact. energy: -3.052 local terms energy: -214.313247 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -44.609 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -763.731988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.731988 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -171.973 Base-Backbone interact. energy: -3.477 local terms energy: -203.370927 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -41.652 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -27.531 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -761.255630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.255630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.455630 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -164.369 Base-Backbone interact. energy: -2.939 local terms energy: -208.290538 where: bonds (distance) C4'-P energy: -46.275 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -29.691 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -766.239667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.239667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.439667 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -167.348 Base-Backbone interact. energy: -2.947 local terms energy: -211.912231 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -43.611 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -33.541 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -752.419992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.419992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.419992 (E_RNA) where: Base-Base interactions energy: -410.763 where: short stacking energy: -164.723 Base-Backbone interact. energy: -3.285 local terms energy: -212.371520 where: bonds (distance) C4'-P energy: -44.395 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -753.206294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.206294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.206294 (E_RNA) where: Base-Base interactions energy: -418.728 where: short stacking energy: -161.941 Base-Backbone interact. energy: -3.277 local terms energy: -205.201081 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -39.744 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -743.771169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.771169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.771169 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -156.564 Base-Backbone interact. energy: -3.526 local terms energy: -207.186106 where: bonds (distance) C4'-P energy: -46.920 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -746.688606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.688606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.688606 (E_RNA) where: Base-Base interactions energy: -408.792 where: short stacking energy: -163.044 Base-Backbone interact. energy: -2.894 local terms energy: -209.002116 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -729.308369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.308369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.308369 (E_RNA) where: Base-Base interactions energy: -404.949 where: short stacking energy: -161.322 Base-Backbone interact. energy: -2.910 local terms energy: -195.448972 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -32.077 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -773.474536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.474536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.674536 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -170.715 Base-Backbone interact. energy: -2.980 local terms energy: -214.699535 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -41.805 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -769.548212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.548212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.748212 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -166.321 Base-Backbone interact. energy: -3.259 local terms energy: -214.005842 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -47.229 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: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -761.831478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.831478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.031478 (E_RNA) where: Base-Base interactions energy: -417.622 where: short stacking energy: -163.311 Base-Backbone interact. energy: -2.946 local terms energy: -213.463000 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -45.245 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -764.294309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.294309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.494309 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -169.778 Base-Backbone interact. energy: -4.252 local terms energy: -207.315497 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -29.738 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -756.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.908596 (E_RNA) where: Base-Base interactions energy: -412.848 where: short stacking energy: -166.652 Base-Backbone interact. energy: -3.331 local terms energy: -206.729789 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -46.831 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: 6, replica: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -752.829732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.829732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029732 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -162.944 Base-Backbone interact. energy: -1.482 local terms energy: -216.329653 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -47.797 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -752.701719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.901719 (E_RNA) where: Base-Base interactions energy: -415.762 where: short stacking energy: -161.529 Base-Backbone interact. energy: -2.981 local terms energy: -206.158321 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -43.332 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -45.532 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: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -740.182719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.182719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.182719 (E_RNA) where: Base-Base interactions energy: -400.367 where: short stacking energy: -154.235 Base-Backbone interact. energy: -2.973 local terms energy: -210.842269 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -44.276 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -747.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.097864 (E_RNA) where: Base-Base interactions energy: -409.510 where: short stacking energy: -166.455 Base-Backbone interact. energy: -3.041 local terms energy: -208.547207 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -32.512 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -739.519746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.519746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.719746 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -147.313 Base-Backbone interact. energy: -3.285 local terms energy: -205.269596 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -775.567609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.567609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.767609 (E_RNA) where: Base-Base interactions energy: -428.993 where: short stacking energy: -169.294 Base-Backbone interact. energy: -2.932 local terms energy: -215.841963 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -48.555 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: 2, replica: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -767.642474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.642474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.842474 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -166.370 Base-Backbone interact. energy: -2.626 local terms energy: -209.794073 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -43.891 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: 3, replica: 7 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -762.652533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.652533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.852533 (E_RNA) where: Base-Base interactions energy: -420.018 where: short stacking energy: -168.171 Base-Backbone interact. energy: -3.610 local terms energy: -211.224110 where: bonds (distance) C4'-P energy: -45.282 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -48.217 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -766.884363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.884363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.084363 (E_RNA) where: Base-Base interactions energy: -428.225 where: short stacking energy: -168.585 Base-Backbone interact. energy: -3.007 local terms energy: -207.851738 where: bonds (distance) C4'-P energy: -46.262 bonds (distance) P-C4' energy: -40.849 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -45.075 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: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -755.143439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.143439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.743439 (E_RNA) where: Base-Base interactions energy: -416.501 where: short stacking energy: -158.055 Base-Backbone interact. energy: -2.980 local terms energy: -204.262179 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -38.910 flat angles C4'-P-C4' energy: -42.884 flat angles P-C4'-P energy: -34.199 tors. eta vs tors. theta energy: -45.344 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: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -762.790309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.790309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.990309 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -167.589 Base-Backbone interact. energy: -2.932 local terms energy: -208.627505 where: bonds (distance) C4'-P energy: -43.046 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: -127.800 (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: 270 Temperature: 1.200000 Total energy: -742.156408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.156408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.156408 (E_RNA) where: Base-Base interactions energy: -410.748 where: short stacking energy: -163.805 Base-Backbone interact. energy: -2.913 local terms energy: -202.495198 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -740.042025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.042025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.042025 (E_RNA) where: Base-Base interactions energy: -402.785 where: short stacking energy: -156.349 Base-Backbone interact. energy: -3.082 local terms energy: -208.175808 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -746.068251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.068251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268251 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -147.212 Base-Backbone interact. energy: -3.262 local terms energy: -206.234203 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -40.894 flat angles C4'-P-C4' energy: -43.809 flat angles P-C4'-P energy: -33.930 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -734.798274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.798274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998274 (E_RNA) where: Base-Base interactions energy: -406.458 where: short stacking energy: -154.450 Base-Backbone interact. energy: -3.769 local terms energy: -196.771366 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -41.838 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -29.782 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -776.766299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.766299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.966299 (E_RNA) where: Base-Base interactions energy: -431.059 where: short stacking energy: -169.539 Base-Backbone interact. energy: -3.343 local terms energy: -214.564030 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -41.776 flat angles P-C4'-P energy: -33.989 tors. eta vs tors. theta energy: -47.588 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -774.771846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.771846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.971846 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -169.536 Base-Backbone interact. energy: -2.697 local terms energy: -216.262758 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -766.660907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.660907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.860907 (E_RNA) where: Base-Base interactions energy: -425.639 where: short stacking energy: -160.786 Base-Backbone interact. energy: -2.938 local terms energy: -210.284620 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -30.234 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -753.092989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.092989 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -163.540 Base-Backbone interact. energy: -3.115 local terms energy: -211.490778 where: bonds (distance) C4'-P energy: -47.690 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -766.625006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.625006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.825006 (E_RNA) where: Base-Base interactions energy: -424.176 where: short stacking energy: -170.533 Base-Backbone interact. energy: -3.130 local terms energy: -211.519148 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -42.392 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: -127.800 (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: 271 Temperature: 1.150000 Total energy: -754.129189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.129189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.329189 (E_RNA) where: Base-Base interactions energy: -411.636 where: short stacking energy: -166.301 Base-Backbone interact. energy: -2.992 local terms energy: -211.701138 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.049 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -45.562 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -760.521296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.521296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.921296 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -162.344 Base-Backbone interact. energy: -2.531 local terms energy: -209.773556 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -41.665 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: -129.600 (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: 271 Temperature: 1.250000 Total energy: -751.142494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.142494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.342494 (E_RNA) where: Base-Base interactions energy: -418.837 where: short stacking energy: -161.734 Base-Backbone interact. energy: -3.033 local terms energy: -201.472673 where: bonds (distance) C4'-P energy: -40.871 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -42.321 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -743.281481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.281481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.881481 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -155.852 Base-Backbone interact. energy: -2.699 local terms energy: -204.371480 where: bonds (distance) C4'-P energy: -45.012 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -42.297 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -748.403628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.403628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.803628 (E_RNA) where: Base-Base interactions energy: -414.342 where: short stacking energy: -155.806 Base-Backbone interact. energy: -2.391 local terms energy: -202.070405 where: bonds (distance) C4'-P energy: -41.108 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -41.997 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -43.870 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: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -772.215705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.215705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.415705 (E_RNA) where: Base-Base interactions energy: -426.907 where: short stacking energy: -166.508 Base-Backbone interact. energy: -2.103 local terms energy: -215.405284 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: -127.800 (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: 272 Temperature: 0.950000 Total energy: -771.329346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.329346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.529346 (E_RNA) where: Base-Base interactions energy: -426.540 where: short stacking energy: -165.435 Base-Backbone interact. energy: -2.934 local terms energy: -214.055112 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -42.480 flat angles P-C4'-P energy: -33.907 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: -127.800 (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: 272 Temperature: 1.000000 Total energy: -758.102859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.102859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.302859 (E_RNA) where: Base-Base interactions energy: -410.929 where: short stacking energy: -167.867 Base-Backbone interact. energy: -2.964 local terms energy: -216.409830 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -42.648 flat angles C4'-P-C4' energy: -45.404 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -760.197625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.197625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.797625 (E_RNA) where: Base-Base interactions energy: -419.652 where: short stacking energy: -167.388 Base-Backbone interact. energy: -3.183 local terms energy: -205.962583 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -44.620 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -756.522189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.522189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322189 (E_RNA) where: Base-Base interactions energy: -417.802 where: short stacking energy: -159.451 Base-Backbone interact. energy: -1.908 local terms energy: -203.611823 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -42.338 flat angles C4'-P-C4' energy: -42.137 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -44.184 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -752.385821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.385821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.585821 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -163.562 Base-Backbone interact. energy: -2.732 local terms energy: -208.667876 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -32.839 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: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -756.039693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.039693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.039693 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -164.646 Base-Backbone interact. energy: -3.504 local terms energy: -211.402971 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -44.363 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -46.517 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: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -762.568732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.568732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.768732 (E_RNA) where: Base-Base interactions energy: -419.024 where: short stacking energy: -161.669 Base-Backbone interact. energy: -2.425 local terms energy: -213.319986 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -741.286705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.286705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.886705 (E_RNA) where: Base-Base interactions energy: -407.514 where: short stacking energy: -153.296 Base-Backbone interact. energy: -2.979 local terms energy: -199.393984 where: bonds (distance) C4'-P energy: -41.096 bonds (distance) P-C4' energy: -40.935 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -42.165 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -738.003977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.003977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.603977 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -155.108 Base-Backbone interact. energy: -3.142 local terms energy: -203.789513 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -40.313 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -34.006 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: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -771.276047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.276047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.476047 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -167.766 Base-Backbone interact. energy: -3.090 local terms energy: -216.617315 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -49.629 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: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -753.748067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.748067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.948067 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -164.431 Base-Backbone interact. energy: -4.080 local terms energy: -204.758754 where: bonds (distance) C4'-P energy: -43.808 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -33.419 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -765.248426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.248426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.248426 (E_RNA) where: Base-Base interactions energy: -426.457 where: short stacking energy: -166.278 Base-Backbone interact. energy: -3.382 local terms energy: -209.409230 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -44.303 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -44.160 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -762.699535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.699535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.099535 (E_RNA) where: Base-Base interactions energy: -415.754 where: short stacking energy: -168.903 Base-Backbone interact. energy: -3.330 local terms energy: -214.015110 where: bonds (distance) C4'-P energy: -44.342 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -44.310 flat angles P-C4'-P energy: -33.509 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -752.511871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.511871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.711871 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -164.539 Base-Backbone interact. energy: -3.101 local terms energy: -202.800824 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: -127.800 (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: 273 Temperature: 1.150000 Total energy: -758.936855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.936855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.136855 (E_RNA) where: Base-Base interactions energy: -415.188 where: short stacking energy: -164.459 Base-Backbone interact. energy: -1.647 local terms energy: -214.301951 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -41.750 flat angles P-C4'-P energy: -35.020 tors. eta vs tors. theta energy: -48.475 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: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -754.970893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.970893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.570893 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -153.954 Base-Backbone interact. energy: -3.134 local terms energy: -208.197314 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -40.650 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -46.376 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: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -749.960248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.960248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.960248 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -162.868 Base-Backbone interact. energy: -3.730 local terms energy: -213.009157 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -34.117 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -745.988885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.988885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.588885 (E_RNA) where: Base-Base interactions energy: -406.202 where: short stacking energy: -148.291 Base-Backbone interact. energy: -3.060 local terms energy: -205.326305 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -38.776 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -745.803920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.803920 (E_RNA) where: Base-Base interactions energy: -414.824 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.561 local terms energy: -204.418417 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -761.687742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.687742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.287742 (E_RNA) where: Base-Base interactions energy: -412.681 where: short stacking energy: -159.872 Base-Backbone interact. energy: -3.043 local terms energy: -214.563520 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -33.860 tors. eta vs tors. theta energy: -45.296 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: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -769.328374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.328374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.528374 (E_RNA) where: Base-Base interactions energy: -427.750 where: short stacking energy: -172.237 Base-Backbone interact. energy: -3.049 local terms energy: -210.730045 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -44.104 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -127.800 (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: 274 Temperature: 1.000000 Total energy: -766.312341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.312341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.512341 (E_RNA) where: Base-Base interactions energy: -424.477 where: short stacking energy: -166.796 Base-Backbone interact. energy: -3.287 local terms energy: -210.748542 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -767.390035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.390035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.590035 (E_RNA) where: Base-Base interactions energy: -423.590 where: short stacking energy: -168.285 Base-Backbone interact. energy: -3.203 local terms energy: -212.796660 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -759.410640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.410640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.610640 (E_RNA) where: Base-Base interactions energy: -416.970 where: short stacking energy: -165.406 Base-Backbone interact. energy: -4.066 local terms energy: -210.574480 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: -127.800 (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: 274 Temperature: 1.150000 Total energy: -759.287239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.287239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.487239 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -169.386 Base-Backbone interact. energy: -2.352 local terms energy: -208.736906 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -40.839 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -753.967529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.967529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.967529 (E_RNA) where: Base-Base interactions energy: -417.887 where: short stacking energy: -166.279 Base-Backbone interact. energy: -2.100 local terms energy: -207.980382 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -39.098 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -33.136 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -750.707052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.707052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.107052 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.140 local terms energy: -203.973722 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -40.203 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -44.941 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: 9, replica: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -741.384411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.384411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.984411 (E_RNA) where: Base-Base interactions energy: -404.103 where: short stacking energy: -148.050 Base-Backbone interact. energy: -2.947 local terms energy: -202.934546 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -39.511 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: 274 Temperature: 1.350000 Total energy: -755.308148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.308148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.308148 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -157.589 Base-Backbone interact. energy: -3.033 local terms energy: -214.092423 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -34.909 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -763.174441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.174441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.774441 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -164.563 Base-Backbone interact. energy: -2.795 local terms energy: -211.078096 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -46.078 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: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -759.857448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.857448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.857448 (E_RNA) where: Base-Base interactions energy: -414.175 where: short stacking energy: -165.656 Base-Backbone interact. energy: -4.578 local terms energy: -215.104423 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -35.034 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -755.952857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.952857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.152857 (E_RNA) where: Base-Base interactions energy: -412.809 where: short stacking energy: -157.218 Base-Backbone interact. energy: -3.059 local terms energy: -212.284905 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -43.029 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -765.713701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.713701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.313701 (E_RNA) where: Base-Base interactions energy: -415.251 where: short stacking energy: -162.077 Base-Backbone interact. energy: -2.954 local terms energy: -216.108888 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -34.912 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -757.676823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.676823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.876823 (E_RNA) where: Base-Base interactions energy: -423.236 where: short stacking energy: -167.186 Base-Backbone interact. energy: -3.166 local terms energy: -203.474786 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -28.248 tors. eta vs tors. theta energy: -43.921 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: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -754.700706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.700706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.700706 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -162.650 Base-Backbone interact. energy: -3.006 local terms energy: -207.840986 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -29.893 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -751.826268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.826268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.026268 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -162.563 Base-Backbone interact. energy: -2.975 local terms energy: -205.992332 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -752.678876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.678876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.878876 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -165.315 Base-Backbone interact. energy: -3.182 local terms energy: -204.569236 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -40.384 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -43.994 Dist. restrs. and SS energy: -127.800 (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: 275 Temperature: 1.300000 Total energy: -745.519197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.519197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.119197 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -157.319 Base-Backbone interact. energy: -2.986 local terms energy: -208.982663 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -46.260 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -730.598960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.598960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.398960 (E_RNA) where: Base-Base interactions energy: -398.704 where: short stacking energy: -156.448 Base-Backbone interact. energy: -2.844 local terms energy: -195.850909 where: bonds (distance) C4'-P energy: -36.915 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -767.107811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.107811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.707811 (E_RNA) where: Base-Base interactions energy: -419.698 where: short stacking energy: -167.101 Base-Backbone interact. energy: -3.473 local terms energy: -212.537250 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -29.380 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: -131.400 (S_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: 276 Temperature: 0.950000 Total energy: -764.450404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.450404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.250404 (E_RNA) where: Base-Base interactions energy: -417.535 where: short stacking energy: -160.698 Base-Backbone interact. energy: -3.208 local terms energy: -210.507551 where: bonds (distance) C4'-P energy: -47.222 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -46.430 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: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -755.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.441589 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -163.234 Base-Backbone interact. energy: -2.953 local terms energy: -208.460850 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -43.521 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: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -757.762482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.762482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.762482 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -167.526 Base-Backbone interact. energy: -2.963 local terms energy: -207.464580 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -32.205 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -747.502156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.502156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.102156 (E_RNA) where: Base-Base interactions energy: -407.533 where: short stacking energy: -164.670 Base-Backbone interact. energy: -3.418 local terms energy: -205.150782 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -27.984 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: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -756.947327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.947327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.947327 (E_RNA) where: Base-Base interactions energy: -423.751 where: short stacking energy: -169.723 Base-Backbone interact. energy: -2.967 local terms energy: -204.229376 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -30.390 tors. eta vs tors. theta energy: -45.773 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: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -745.819545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.819545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.019545 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -155.893 Base-Backbone interact. energy: -2.990 local terms energy: -208.008599 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -42.257 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -758.029118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.029118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.229118 (E_RNA) where: Base-Base interactions energy: -416.870 where: short stacking energy: -161.653 Base-Backbone interact. energy: -3.064 local terms energy: -210.294254 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -740.193529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.193529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.193529 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -160.761 Base-Backbone interact. energy: -2.912 local terms energy: -204.752818 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -41.740 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -747.851862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.851862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.451862 (E_RNA) where: Base-Base interactions energy: -409.257 where: short stacking energy: -161.712 Base-Backbone interact. energy: -3.688 local terms energy: -203.506604 where: bonds (distance) C4'-P energy: -41.038 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -35.171 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: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -772.054219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.054219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.054219 (E_RNA) where: Base-Base interactions energy: -429.659 where: short stacking energy: -171.879 Base-Backbone interact. energy: -3.540 local terms energy: -212.854873 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -43.223 flat angles C4'-P-C4' energy: -42.003 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -760.339850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.339850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.539850 (E_RNA) where: Base-Base interactions energy: -418.413 where: short stacking energy: -165.493 Base-Backbone interact. energy: -2.991 local terms energy: -211.136372 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -36.097 tors. eta vs tors. theta energy: -46.309 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -753.520615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.520615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.920615 (E_RNA) where: Base-Base interactions energy: -412.522 where: short stacking energy: -148.110 Base-Backbone interact. energy: -0.906 local terms energy: -210.492486 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -32.718 tors. eta vs tors. theta energy: -45.185 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: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -758.466055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.466055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.866055 (E_RNA) where: Base-Base interactions energy: -419.471 where: short stacking energy: -168.359 Base-Backbone interact. energy: -3.035 local terms energy: -206.360298 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -38.521 flat angles P-C4'-P energy: -30.867 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: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -763.217967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.217967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.217967 (E_RNA) where: Base-Base interactions energy: -425.383 where: short stacking energy: -171.164 Base-Backbone interact. energy: -3.733 local terms energy: -208.102076 where: bonds (distance) C4'-P energy: -45.290 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -755.579793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.579793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.179793 (E_RNA) where: Base-Base interactions energy: -414.520 where: short stacking energy: -164.405 Base-Backbone interact. energy: -3.379 local terms energy: -206.280742 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -40.832 flat angles C4'-P-C4' energy: -39.135 flat angles P-C4'-P energy: -33.456 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: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -751.936730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.936730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.136730 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -164.040 Base-Backbone interact. energy: -2.747 local terms energy: -204.554855 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -43.585 flat angles C4'-P-C4' energy: -38.766 flat angles P-C4'-P energy: -33.561 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: -127.800 (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: 277 Temperature: 1.250000 Total energy: -746.880357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.880357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.880357 (E_RNA) where: Base-Base interactions energy: -408.453 where: short stacking energy: -163.864 Base-Backbone interact. energy: -2.888 local terms energy: -209.538415 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -31.890 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -747.817129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.817129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.017129 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -160.258 Base-Backbone interact. energy: -2.181 local terms energy: -206.027056 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -42.041 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -45.083 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -746.768641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.768641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.968641 (E_RNA) where: Base-Base interactions energy: -404.370 where: short stacking energy: -155.543 Base-Backbone interact. energy: -3.250 local terms energy: -211.348236 where: bonds (distance) C4'-P energy: -46.138 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -43.302 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -771.175093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.175093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.375093 (E_RNA) where: Base-Base interactions energy: -425.919 where: short stacking energy: -170.050 Base-Backbone interact. energy: -3.013 local terms energy: -214.442986 where: bonds (distance) C4'-P energy: -46.701 bonds (distance) P-C4' energy: -44.208 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: -127.800 (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: 278 Temperature: 0.950000 Total energy: -763.407977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.407977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.407977 (E_RNA) where: Base-Base interactions energy: -423.511 where: short stacking energy: -167.285 Base-Backbone interact. energy: -0.078 local terms energy: -213.818885 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -43.749 flat angles P-C4'-P energy: -34.063 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: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -771.347564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.347564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.947564 (E_RNA) where: Base-Base interactions energy: -425.354 where: short stacking energy: -171.126 Base-Backbone interact. energy: -3.052 local terms energy: -211.541683 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -41.442 flat angles C4'-P-C4' energy: -44.590 flat angles P-C4'-P energy: -31.154 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -759.128551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.128551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.528551 (E_RNA) where: Base-Base interactions energy: -415.377 where: short stacking energy: -159.021 Base-Backbone interact. energy: -3.088 local terms energy: -211.063107 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -47.365 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -762.410144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.410144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.610144 (E_RNA) where: Base-Base interactions energy: -417.529 where: short stacking energy: -166.367 Base-Backbone interact. energy: -3.131 local terms energy: -213.949828 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -44.060 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -33.109 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -754.515809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.515809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.715809 (E_RNA) where: Base-Base interactions energy: -413.477 where: short stacking energy: -162.609 Base-Backbone interact. energy: -3.557 local terms energy: -209.681469 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -45.220 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: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -744.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.919470 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -160.655 Base-Backbone interact. energy: -3.050 local terms energy: -201.420653 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -41.392 flat angles P-C4'-P energy: -33.289 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -127.800 (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: 278 Temperature: 1.250000 Total energy: -744.979195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.979195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.179195 (E_RNA) where: Base-Base interactions energy: -410.203 where: short stacking energy: -161.331 Base-Backbone interact. energy: -3.312 local terms energy: -203.664124 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -39.140 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: -127.800 (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: 278 Temperature: 1.300000 Total energy: -748.702658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.702658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.902658 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -160.176 Base-Backbone interact. energy: -4.060 local terms energy: -211.471587 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -48.228 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -740.397105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.397105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.597105 (E_RNA) where: Base-Base interactions energy: -402.861 where: short stacking energy: -157.404 Base-Backbone interact. energy: -3.189 local terms energy: -206.547191 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -766.602268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.602268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.802268 (E_RNA) where: Base-Base interactions energy: -426.684 where: short stacking energy: -167.546 Base-Backbone interact. energy: -2.381 local terms energy: -209.737081 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -33.174 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -769.950510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.950510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.150510 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -169.053 Base-Backbone interact. energy: -1.980 local terms energy: -213.862420 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -34.472 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -760.095802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.095802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.295802 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -169.829 Base-Backbone interact. energy: -3.078 local terms energy: -211.319381 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -48.314 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -754.758443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.758443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.958443 (E_RNA) where: Base-Base interactions energy: -411.677 where: short stacking energy: -166.017 Base-Backbone interact. energy: -3.134 local terms energy: -212.147565 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -41.419 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -753.621494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.621494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.221494 (E_RNA) where: Base-Base interactions energy: -409.412 where: short stacking energy: -158.779 Base-Backbone interact. energy: -3.254 local terms energy: -209.555599 where: bonds (distance) C4'-P energy: -45.898 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -44.798 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -755.219697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.219697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.819697 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -159.300 Base-Backbone interact. energy: -3.167 local terms energy: -212.766393 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -41.122 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -46.544 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: 7, replica: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -747.564843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.564843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.564843 (E_RNA) where: Base-Base interactions energy: -409.316 where: short stacking energy: -164.492 Base-Backbone interact. energy: -2.895 local terms energy: -209.353525 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -746.551864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.551864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.551864 (E_RNA) where: Base-Base interactions energy: -406.066 where: short stacking energy: -156.604 Base-Backbone interact. energy: -2.966 local terms energy: -211.520509 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -33.718 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -738.898687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.898687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.298687 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -157.253 Base-Backbone interact. energy: -3.048 local terms energy: -201.561551 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -47.004 Dist. restrs. and SS energy: -129.600 (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: 279 Temperature: 1.350000 Total energy: -751.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.238683 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -159.554 Base-Backbone interact. energy: -3.017 local terms energy: -213.523282 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -774.975167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.975167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.175167 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -169.929 Base-Backbone interact. energy: -3.657 local terms energy: -217.038314 where: bonds (distance) C4'-P energy: -46.106 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -771.399294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.399294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.599294 (E_RNA) where: Base-Base interactions energy: -425.318 where: short stacking energy: -168.685 Base-Backbone interact. energy: -2.555 local terms energy: -215.726171 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -45.518 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -757.529983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.729983 (E_RNA) where: Base-Base interactions energy: -410.160 where: short stacking energy: -160.194 Base-Backbone interact. energy: -3.019 local terms energy: -216.551081 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -127.800 (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: 280 Temperature: 1.050000 Total energy: -762.571427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.571427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.771427 (E_RNA) where: Base-Base interactions energy: -424.106 where: short stacking energy: -171.475 Base-Backbone interact. energy: -2.825 local terms energy: -207.840254 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -43.735 flat angles C4'-P-C4' energy: -37.056 flat angles P-C4'-P energy: -32.968 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: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -755.911057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.911057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.311057 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -165.049 Base-Backbone interact. energy: -3.844 local terms energy: -206.543395 where: bonds (distance) C4'-P energy: -44.912 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -40.645 flat angles P-C4'-P energy: -33.125 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: -129.600 (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: 280 Temperature: 1.150000 Total energy: -748.986420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.986420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.586420 (E_RNA) where: Base-Base interactions energy: -408.229 where: short stacking energy: -165.794 Base-Backbone interact. energy: -4.591 local terms energy: -204.767227 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -38.419 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -749.216596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.216596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.416596 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -158.584 Base-Backbone interact. energy: -3.951 local terms energy: -207.728574 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -750.915779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.915779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.915779 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -158.473 Base-Backbone interact. energy: -3.862 local terms energy: -204.215425 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -44.025 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -746.680628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.680628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.680628 (E_RNA) where: Base-Base interactions energy: -410.258 where: short stacking energy: -160.260 Base-Backbone interact. energy: -3.110 local terms energy: -207.312619 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -45.503 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -739.658364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.658364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.858364 (E_RNA) where: Base-Base interactions energy: -406.521 where: short stacking energy: -151.532 Base-Backbone interact. energy: -3.016 local terms energy: -202.321891 where: bonds (distance) C4'-P energy: -43.765 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -39.349 flat angles P-C4'-P energy: -32.678 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Theta5_G39-G44_v11_U-2610eb4a_01 ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -770.161013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.161013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.161013 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -168.494 Base-Backbone interact. energy: -2.688 local terms energy: -215.227857 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -765.696547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.696547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.896547 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -166.660 Base-Backbone interact. energy: -3.147 local terms energy: -214.330486 where: bonds (distance) C4'-P energy: -47.930 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -40.098 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -766.520744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.520744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.720744 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -170.200 Base-Backbone interact. energy: -0.982 local terms energy: -210.564321 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.481 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -32.695 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -756.668893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.668893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.268893 (E_RNA) where: Base-Base interactions energy: -410.729 where: short stacking energy: -154.370 Base-Backbone interact. energy: -2.631 local terms energy: -211.909059 where: bonds (distance) C4'-P energy: -43.360 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -35.074 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -751.121132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.121132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.321132 (E_RNA) where: Base-Base interactions energy: -409.154 where: short stacking energy: -162.748 Base-Backbone interact. energy: -2.920 local terms energy: -211.247261 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -33.405 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -127.800 (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: 281 Temperature: 1.150000 Total energy: -757.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.879486 (E_RNA) where: Base-Base interactions energy: -415.115 where: short stacking energy: -165.499 Base-Backbone interact. energy: -3.131 local terms energy: -211.633125 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -45.786 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -742.485368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.485368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.085368 (E_RNA) where: Base-Base interactions energy: -405.029 where: short stacking energy: -153.747 Base-Backbone interact. energy: -3.062 local terms energy: -202.993778 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -747.118421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.118421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.318421 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -163.948 Base-Backbone interact. energy: -2.727 local terms energy: -206.978106 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -744.506830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.506830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.306830 (E_RNA) where: Base-Base interactions energy: -406.899 where: short stacking energy: -156.105 Base-Backbone interact. energy: -4.134 local terms energy: -209.273714 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: -124.200 (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: 281 Temperature: 1.350000 Total energy: -736.191536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.191536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.191536 (E_RNA) where: Base-Base interactions energy: -408.635 where: short stacking energy: -164.518 Base-Backbone interact. energy: -2.430 local terms energy: -199.126359 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -776.713749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.713749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.913749 (E_RNA) where: Base-Base interactions energy: -427.783 where: short stacking energy: -170.357 Base-Backbone interact. energy: -2.893 local terms energy: -218.237443 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -768.788924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.788924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.988924 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -173.496 Base-Backbone interact. energy: -3.290 local terms energy: -211.804700 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -47.917 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -766.043677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.043677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.843677 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -164.523 Base-Backbone interact. energy: -3.136 local terms energy: -209.642261 where: bonds (distance) C4'-P energy: -41.306 bonds (distance) P-C4' energy: -43.217 flat angles C4'-P-C4' energy: -39.360 flat angles P-C4'-P energy: -35.686 tors. eta vs tors. theta energy: -50.074 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: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -760.332972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.332972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.532972 (E_RNA) where: Base-Base interactions energy: -420.971 where: short stacking energy: -163.298 Base-Backbone interact. energy: -3.123 local terms energy: -208.439745 where: bonds (distance) C4'-P energy: -42.834 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -43.924 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -757.681494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.681494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.481494 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -162.591 Base-Backbone interact. energy: -2.725 local terms energy: -211.452979 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -44.086 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -34.398 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: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -756.785785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.785785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.985785 (E_RNA) where: Base-Base interactions energy: -420.874 where: short stacking energy: -168.979 Base-Backbone interact. energy: -2.960 local terms energy: -205.152410 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -43.663 flat angles C4'-P-C4' energy: -39.228 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: -127.800 (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: 282 Temperature: 1.200000 Total energy: -747.497921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.497921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.497921 (E_RNA) where: Base-Base interactions energy: -416.720 where: short stacking energy: -162.995 Base-Backbone interact. energy: -3.209 local terms energy: -201.568360 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -38.155 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -740.661674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.661674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.861674 (E_RNA) where: Base-Base interactions energy: -412.019 where: short stacking energy: -150.524 Base-Backbone interact. energy: -3.058 local terms energy: -197.784707 where: bonds (distance) C4'-P energy: -39.778 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -40.308 flat angles P-C4'-P energy: -31.258 tors. eta vs tors. theta energy: -44.040 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: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -742.676977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.676977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.476977 (E_RNA) where: Base-Base interactions energy: -402.071 where: short stacking energy: -158.031 Base-Backbone interact. energy: -3.021 local terms energy: -213.385114 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -44.248 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: -124.200 (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: 282 Temperature: 1.350000 Total energy: -745.488154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.488154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.488154 (E_RNA) where: Base-Base interactions energy: -409.408 where: short stacking energy: -155.129 Base-Backbone interact. energy: -2.996 local terms energy: -207.084625 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -41.086 flat angles P-C4'-P energy: -33.541 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: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -775.732517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.732517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.932517 (E_RNA) where: Base-Base interactions energy: -431.336 where: short stacking energy: -171.558 Base-Backbone interact. energy: -3.660 local terms energy: -212.935794 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -34.634 tors. eta vs tors. theta energy: -49.216 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: 2, replica: 7 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -761.499607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.499607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.299607 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -161.176 Base-Backbone interact. energy: -2.807 local terms energy: -208.685917 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -41.894 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -32.035 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -759.283275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.283275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.883275 (E_RNA) where: Base-Base interactions energy: -412.449 where: short stacking energy: -158.891 Base-Backbone interact. energy: -2.991 local terms energy: -212.442837 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -44.798 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: 4, replica: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -765.221025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.221025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.421025 (E_RNA) where: Base-Base interactions energy: -427.273 where: short stacking energy: -168.908 Base-Backbone interact. energy: -1.037 local terms energy: -209.110985 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -42.932 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -46.426 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -759.799612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.799612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.399612 (E_RNA) where: Base-Base interactions energy: -413.745 where: short stacking energy: -163.492 Base-Backbone interact. energy: -2.945 local terms energy: -211.709641 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -30.825 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: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -755.068799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.068799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.868799 (E_RNA) where: Base-Base interactions energy: -412.618 where: short stacking energy: -153.561 Base-Backbone interact. energy: -3.625 local terms energy: -205.625979 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -30.784 tors. eta vs tors. theta energy: -45.810 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: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -759.953176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.953176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.353176 (E_RNA) where: Base-Base interactions energy: -417.468 where: short stacking energy: -168.891 Base-Backbone interact. energy: -3.234 local terms energy: -209.651428 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -40.619 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: -129.600 (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: 283 Temperature: 1.250000 Total energy: -756.902561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.902561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.502561 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -162.676 Base-Backbone interact. energy: -2.929 local terms energy: -207.388063 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -42.943 flat angles P-C4'-P energy: -31.702 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -752.168741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.168741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.368741 (E_RNA) where: Base-Base interactions energy: -409.913 where: short stacking energy: -160.167 Base-Backbone interact. energy: -3.130 local terms energy: -211.325303 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -44.383 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -741.730407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.330407 (E_RNA) where: Base-Base interactions energy: -404.462 where: short stacking energy: -161.712 Base-Backbone interact. energy: -2.967 local terms energy: -202.901592 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -29.383 tors. eta vs tors. theta energy: -46.050 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: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -755.940018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.940018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.940018 (E_RNA) where: Base-Base interactions energy: -414.748 where: short stacking energy: -162.764 Base-Backbone interact. energy: -4.313 local terms energy: -210.878596 where: bonds (distance) C4'-P energy: -45.105 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -42.824 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -767.529498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.529498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.529498 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -170.321 Base-Backbone interact. energy: -3.161 local terms energy: -218.629822 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -45.145 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -762.036863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.036863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.236863 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -164.009 Base-Backbone interact. energy: -3.061 local terms energy: -213.542134 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -44.225 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -32.214 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -760.480856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.480856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.080856 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -163.458 Base-Backbone interact. energy: -3.293 local terms energy: -212.404232 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -43.983 flat angles P-C4'-P energy: -33.662 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -755.336175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.336175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.536175 (E_RNA) where: Base-Base interactions energy: -416.844 where: short stacking energy: -159.928 Base-Backbone interact. energy: -3.052 local terms energy: -207.640429 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -43.428 flat angles P-C4'-P energy: -34.277 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -759.200739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.200739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.400739 (E_RNA) where: Base-Base interactions energy: -422.500 where: short stacking energy: -164.745 Base-Backbone interact. energy: -2.994 local terms energy: -205.907347 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -46.747 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -758.297630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.297630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.497630 (E_RNA) where: Base-Base interactions energy: -419.835 where: short stacking energy: -168.702 Base-Backbone interact. energy: -2.986 local terms energy: -207.676382 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -40.224 flat angles P-C4'-P energy: -28.891 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: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -755.752871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.752871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.952871 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -162.309 Base-Backbone interact. energy: -2.947 local terms energy: -207.113728 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -45.060 Dist. restrs. and SS energy: -127.800 (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: 284 Temperature: 1.300000 Total energy: -748.839287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.839287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.039287 (E_RNA) where: Base-Base interactions energy: -412.382 where: short stacking energy: -160.973 Base-Backbone interact. energy: -3.102 local terms energy: -205.554461 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -31.835 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: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -757.041486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.041486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.241486 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -161.082 Base-Backbone interact. energy: -2.292 local terms energy: -209.356377 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.634 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -34.145 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -761.580431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.580431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.780431 (E_RNA) where: Base-Base interactions energy: -421.475 where: short stacking energy: -159.984 Base-Backbone interact. energy: -3.067 local terms energy: -209.239031 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -29.477 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -763.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.237690 (E_RNA) where: Base-Base interactions energy: -418.632 where: short stacking energy: -166.521 Base-Backbone interact. energy: -3.241 local terms energy: -213.364514 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -47.244 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -763.277985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.277985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.477985 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -158.943 Base-Backbone interact. energy: -3.273 local terms energy: -214.982686 where: bonds (distance) C4'-P energy: -45.480 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -44.483 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -760.171939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.171939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.571939 (E_RNA) where: Base-Base interactions energy: -418.577 where: short stacking energy: -167.348 Base-Backbone interact. energy: -3.133 local terms energy: -208.861958 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -32.793 tors. eta vs tors. theta energy: -44.154 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -753.241316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.241316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.441316 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -162.654 Base-Backbone interact. energy: -1.278 local terms energy: -207.277813 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -42.206 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -47.272 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: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -761.548016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.548016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.948016 (E_RNA) where: Base-Base interactions energy: -420.290 where: short stacking energy: -162.955 Base-Backbone interact. energy: -2.941 local terms energy: -208.716854 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -45.278 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -754.770186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.770186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.970186 (E_RNA) where: Base-Base interactions energy: -416.386 where: short stacking energy: -164.051 Base-Backbone interact. energy: -2.935 local terms energy: -207.648340 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -44.837 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: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -748.828884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.828884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.828884 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -164.608 Base-Backbone interact. energy: 1.426 local terms energy: -211.210017 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -43.778 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -744.672095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.672095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.672095 (E_RNA) where: Base-Base interactions energy: -409.395 where: short stacking energy: -155.099 Base-Backbone interact. energy: -1.221 local terms energy: -208.055367 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -33.894 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -748.807244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.807244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.407244 (E_RNA) where: Base-Base interactions energy: -402.667 where: short stacking energy: -157.675 Base-Backbone interact. energy: -4.108 local terms energy: -210.632101 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -42.813 flat angles C4'-P-C4' energy: -42.920 flat angles P-C4'-P energy: -34.393 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: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -760.124800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.124800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.324800 (E_RNA) where: Base-Base interactions energy: -421.166 where: short stacking energy: -162.078 Base-Backbone interact. energy: -3.134 local terms energy: -208.025258 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -43.041 flat angles P-C4'-P energy: -28.963 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -760.048648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.048648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.848648 (E_RNA) where: Base-Base interactions energy: -416.731 where: short stacking energy: -150.460 Base-Backbone interact. energy: -3.088 local terms energy: -207.029633 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -42.017 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: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -761.774757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.774757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.974757 (E_RNA) where: Base-Base interactions energy: -419.182 where: short stacking energy: -166.522 Base-Backbone interact. energy: -2.956 local terms energy: -211.836984 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -766.393706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.393706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.793706 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -165.039 Base-Backbone interact. energy: -3.019 local terms energy: -211.003167 where: bonds (distance) C4'-P energy: -47.227 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -34.311 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: -129.600 (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: 286 Temperature: 1.100000 Total energy: -750.691094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.891094 (E_RNA) where: Base-Base interactions energy: -408.913 where: short stacking energy: -161.650 Base-Backbone interact. energy: -3.047 local terms energy: -210.930328 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -751.746897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.746897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.546897 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -161.094 Base-Backbone interact. energy: -3.130 local terms energy: -208.827494 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -44.727 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: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -761.515709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.515709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.115709 (E_RNA) where: Base-Base interactions energy: -419.462 where: short stacking energy: -165.042 Base-Backbone interact. energy: -3.184 local terms energy: -207.469578 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -42.174 flat angles P-C4'-P energy: -31.760 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -747.642595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.642595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.642595 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -162.428 Base-Backbone interact. energy: -2.687 local terms energy: -203.866513 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -33.068 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -740.737016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.737016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.937016 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -158.109 Base-Backbone interact. energy: -2.358 local terms energy: -201.566002 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -42.414 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -738.296822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.296822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.696822 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -148.880 Base-Backbone interact. energy: -3.343 local terms energy: -202.132147 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -42.457 flat angles P-C4'-P energy: -29.354 tors. eta vs tors. theta energy: -43.765 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: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -773.612861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.612861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.812861 (E_RNA) where: Base-Base interactions energy: -425.118 where: short stacking energy: -167.293 Base-Backbone interact. energy: -2.893 local terms energy: -217.801853 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -45.078 flat angles P-C4'-P energy: -36.656 tors. eta vs tors. theta energy: -47.440 Dist. restrs. and SS energy: -127.800 (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: 287 Temperature: 0.950000 Total energy: -765.470868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.470868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.070868 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -171.793 Base-Backbone interact. energy: -2.474 local terms energy: -208.975565 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -32.305 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -765.262015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.262015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.462015 (E_RNA) where: Base-Base interactions energy: -424.802 where: short stacking energy: -166.014 Base-Backbone interact. energy: -2.920 local terms energy: -209.740214 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -756.452866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.452866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.652866 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -167.604 Base-Backbone interact. energy: -2.988 local terms energy: -214.178337 where: bonds (distance) C4'-P energy: -45.253 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -43.670 flat angles P-C4'-P energy: -32.978 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: -127.800 (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: 287 Temperature: 1.100000 Total energy: -763.996810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.996810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.196810 (E_RNA) where: Base-Base interactions energy: -425.771 where: short stacking energy: -170.030 Base-Backbone interact. energy: -3.045 local terms energy: -207.381400 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -47.205 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -762.755499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.755499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.355499 (E_RNA) where: Base-Base interactions energy: -422.229 where: short stacking energy: -164.820 Base-Backbone interact. energy: -3.102 local terms energy: -206.024326 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -42.181 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -46.518 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: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -753.015553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.015553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.615553 (E_RNA) where: Base-Base interactions energy: -406.124 where: short stacking energy: -160.566 Base-Backbone interact. energy: -3.904 local terms energy: -211.587212 where: bonds (distance) C4'-P energy: -44.085 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -43.559 flat angles P-C4'-P energy: -32.637 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: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -744.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.874906 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -159.729 Base-Backbone interact. energy: -3.244 local terms energy: -205.686324 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -40.781 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -735.370929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.370929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.570929 (E_RNA) where: Base-Base interactions energy: -399.772 where: short stacking energy: -157.746 Base-Backbone interact. energy: -3.178 local terms energy: -204.621034 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -43.431 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -738.665008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.665008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865008 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -148.144 Base-Backbone interact. energy: -3.086 local terms energy: -201.615615 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -41.664 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -770.604628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.604628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.804628 (E_RNA) where: Base-Base interactions energy: -423.532 where: short stacking energy: -165.656 Base-Backbone interact. energy: -3.967 local terms energy: -215.306182 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.523 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -764.701562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.701562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.901562 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.220 local terms energy: -211.742801 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -763.033327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.033327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.233327 (E_RNA) where: Base-Base interactions energy: -418.426 where: short stacking energy: -167.967 Base-Backbone interact. energy: -4.269 local terms energy: -212.538666 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.193 flat angles P-C4'-P energy: -30.795 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: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -768.462041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.462041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.662041 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -166.856 Base-Backbone interact. energy: -3.190 local terms energy: -216.048784 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -32.235 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -759.677002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.677002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.077002 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -159.230 Base-Backbone interact. energy: -3.127 local terms energy: -214.973501 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -35.350 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -754.281566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.281566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.281566 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -165.820 Base-Backbone interact. energy: -2.078 local terms energy: -209.216392 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -41.404 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -751.324554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.324554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.924554 (E_RNA) where: Base-Base interactions energy: -412.626 where: short stacking energy: -161.449 Base-Backbone interact. energy: -1.782 local terms energy: -205.517225 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -29.703 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -743.823781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.823781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.823781 (E_RNA) where: Base-Base interactions energy: -408.002 where: short stacking energy: -155.917 Base-Backbone interact. energy: -3.084 local terms energy: -206.738002 where: bonds (distance) C4'-P energy: -42.300 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.681 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -754.595540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.595540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.795540 (E_RNA) where: Base-Base interactions energy: -410.021 where: short stacking energy: -163.327 Base-Backbone interact. energy: -4.181 local terms energy: -212.593381 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -735.853797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.853797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.853797 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -157.074 Base-Backbone interact. energy: -3.056 local terms energy: -204.645311 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -40.184 flat angles P-C4'-P energy: -31.281 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -772.628192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.628192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.828192 (E_RNA) where: Base-Base interactions energy: -432.285 where: short stacking energy: -171.560 Base-Backbone interact. energy: -3.401 local terms energy: -209.142388 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -42.068 flat angles C4'-P-C4' energy: -43.535 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -762.869754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.869754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.869754 (E_RNA) where: Base-Base interactions energy: -425.814 where: short stacking energy: -169.485 Base-Backbone interact. energy: -3.960 local terms energy: -207.096001 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -764.290512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.290512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.490512 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -170.360 Base-Backbone interact. energy: -2.941 local terms energy: -211.060017 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.118 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: -127.800 (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: 289 Temperature: 1.050000 Total energy: -764.054596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.054596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.254596 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -164.426 Base-Backbone interact. energy: -3.188 local terms energy: -214.459477 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -48.246 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: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -763.440318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.440318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.640318 (E_RNA) where: Base-Base interactions energy: -423.604 where: short stacking energy: -167.813 Base-Backbone interact. energy: -3.076 local terms energy: -208.960559 where: bonds (distance) C4'-P energy: -43.527 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -749.975400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.975400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.175400 (E_RNA) where: Base-Base interactions energy: -409.319 where: short stacking energy: -158.537 Base-Backbone interact. energy: -2.970 local terms energy: -209.886932 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -45.369 Dist. restrs. and SS energy: -127.800 (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: 289 Temperature: 1.200000 Total energy: -753.947661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.947661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.147661 (E_RNA) where: Base-Base interactions energy: -416.977 where: short stacking energy: -161.942 Base-Backbone interact. energy: -3.697 local terms energy: -205.473628 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -39.970 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -44.907 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -750.385565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.385565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.385565 (E_RNA) where: Base-Base interactions energy: -415.076 where: short stacking energy: -160.918 Base-Backbone interact. energy: -2.959 local terms energy: -206.350327 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -740.842896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.842896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.842896 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -169.110 Base-Backbone interact. energy: -2.932 local terms energy: -206.105473 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -740.298377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.298377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.298377 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -162.087 Base-Backbone interact. energy: -3.432 local terms energy: -201.416771 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -40.799 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -47.112 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -774.031384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.031384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.231384 (E_RNA) where: Base-Base interactions energy: -429.427 where: short stacking energy: -171.361 Base-Backbone interact. energy: -2.913 local terms energy: -213.891821 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -46.718 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -761.937644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.937644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.937644 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -170.219 Base-Backbone interact. energy: -2.962 local terms energy: -208.038817 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -764.095063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.095063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.095063 (E_RNA) where: Base-Base interactions energy: -424.184 where: short stacking energy: -164.852 Base-Backbone interact. energy: -3.173 local terms energy: -210.738027 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -756.839990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.839990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.039990 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -161.303 Base-Backbone interact. energy: -3.122 local terms energy: -213.038096 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -41.165 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -760.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.652821 (E_RNA) where: Base-Base interactions energy: -415.562 where: short stacking energy: -164.930 Base-Backbone interact. energy: -2.966 local terms energy: -214.124421 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -44.731 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: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -755.219658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.219658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.419658 (E_RNA) where: Base-Base interactions energy: -418.356 where: short stacking energy: -165.335 Base-Backbone interact. energy: -2.849 local terms energy: -206.213908 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -43.492 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -41.083 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -743.559983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.559983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.959983 (E_RNA) where: Base-Base interactions energy: -409.006 where: short stacking energy: -157.358 Base-Backbone interact. energy: -2.515 local terms energy: -202.438945 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -38.895 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -46.556 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: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -749.323257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.323257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.523257 (E_RNA) where: Base-Base interactions energy: -419.515 where: short stacking energy: -167.075 Base-Backbone interact. energy: -2.752 local terms energy: -199.255975 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -45.017 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -741.108531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.108531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.108531 (E_RNA) where: Base-Base interactions energy: -417.205 where: short stacking energy: -165.459 Base-Backbone interact. energy: -3.031 local terms energy: -194.872964 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -40.706 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -48.212 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: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -738.837096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.837096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.037096 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -157.201 Base-Backbone interact. energy: -3.151 local terms energy: -201.301784 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -40.809 flat angles P-C4'-P energy: -31.299 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -774.701664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.701664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.701664 (E_RNA) where: Base-Base interactions energy: -432.962 where: short stacking energy: -172.056 Base-Backbone interact. energy: -2.930 local terms energy: -212.809981 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -41.196 flat angles P-C4'-P energy: -33.097 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -776.913922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.913922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.113922 (E_RNA) where: Base-Base interactions energy: -430.033 where: short stacking energy: -172.463 Base-Backbone interact. energy: -3.227 local terms energy: -215.853371 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -44.908 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -760.812902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.812902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.212902 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -153.194 Base-Backbone interact. energy: -3.551 local terms energy: -209.027884 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -44.550 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: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -757.525131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.525131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125131 (E_RNA) where: Base-Base interactions energy: -415.471 where: short stacking energy: -161.719 Base-Backbone interact. energy: -2.792 local terms energy: -207.861545 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -44.575 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -735.044999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.044999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.244999 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -156.344 Base-Backbone interact. energy: -3.372 local terms energy: -203.214420 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: -127.800 (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: 291 Temperature: 1.150000 Total energy: -759.707169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.707169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.907169 (E_RNA) where: Base-Base interactions energy: -419.292 where: short stacking energy: -161.822 Base-Backbone interact. energy: -3.223 local terms energy: -209.391971 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -41.412 flat angles C4'-P-C4' energy: -42.380 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: -127.800 (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: 291 Temperature: 1.200000 Total energy: -738.539599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.539599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.539599 (E_RNA) where: Base-Base interactions energy: -404.916 where: short stacking energy: -162.275 Base-Backbone interact. energy: -3.206 local terms energy: -204.418115 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -42.925 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -746.028872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.028872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.028872 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -162.095 Base-Backbone interact. energy: -4.990 local terms energy: -211.639506 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -45.750 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -49.107 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -757.155163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.155163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.355163 (E_RNA) where: Base-Base interactions energy: -417.154 where: short stacking energy: -154.393 Base-Backbone interact. energy: -2.962 local terms energy: -209.239566 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -43.113 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -750.485125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.485125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.685125 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -168.525 Base-Backbone interact. energy: -3.012 local terms energy: -208.103364 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -40.256 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -49.634 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: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -772.118503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.118503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.318503 (E_RNA) where: Base-Base interactions energy: -428.086 where: short stacking energy: -170.326 Base-Backbone interact. energy: -3.615 local terms energy: -212.617268 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: -127.800 (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: 292 Temperature: 0.950000 Total energy: -763.357700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.357700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.557700 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -163.735 Base-Backbone interact. energy: -2.940 local terms energy: -212.929361 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -767.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.184992 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -159.810 Base-Backbone interact. energy: -2.952 local terms energy: -214.379119 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.644 flat angles P-C4'-P energy: -35.246 tors. eta vs tors. theta energy: -45.284 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: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -763.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.914835 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -158.599 Base-Backbone interact. energy: -1.536 local terms energy: -213.460743 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -33.757 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -765.278295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.278295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.478295 (E_RNA) where: Base-Base interactions energy: -424.216 where: short stacking energy: -170.421 Base-Backbone interact. energy: -1.914 local terms energy: -211.349216 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -46.899 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -746.972190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.972190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.172190 (E_RNA) where: Base-Base interactions energy: -409.303 where: short stacking energy: -161.140 Base-Backbone interact. energy: -3.367 local terms energy: -206.501418 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -46.207 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -749.111956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.111956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.711956 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -159.871 Base-Backbone interact. energy: -2.462 local terms energy: -209.395491 where: bonds (distance) C4'-P energy: -43.919 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -34.032 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: 292 Temperature: 1.250000 Total energy: -741.237886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.237886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.437886 (E_RNA) where: Base-Base interactions energy: -406.168 where: short stacking energy: -160.357 Base-Backbone interact. energy: -2.746 local terms energy: -204.524278 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -43.149 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: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -746.813576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.813576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.813576 (E_RNA) where: Base-Base interactions energy: -416.715 where: short stacking energy: -163.380 Base-Backbone interact. energy: -2.375 local terms energy: -201.723354 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -32.045 tors. eta vs tors. theta energy: -44.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -732.621812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.621812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.621812 (E_RNA) where: Base-Base interactions energy: -394.758 where: short stacking energy: -152.585 Base-Backbone interact. energy: -4.260 local terms energy: -207.603302 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -771.182943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.182943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.382943 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -170.912 Base-Backbone interact. energy: -3.232 local terms energy: -212.099948 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -43.467 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -774.674665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.674665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.874665 (E_RNA) where: Base-Base interactions energy: -429.029 where: short stacking energy: -170.067 Base-Backbone interact. energy: -3.475 local terms energy: -214.370017 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -44.083 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -766.210230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.210230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.410230 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -165.836 Base-Backbone interact. energy: -2.876 local terms energy: -203.652049 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -40.119 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -771.506660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.506660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.506660 (E_RNA) where: Base-Base interactions energy: -429.638 where: short stacking energy: -169.227 Base-Backbone interact. energy: -2.595 local terms energy: -213.273621 where: bonds (distance) C4'-P energy: -42.639 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -755.615190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.615190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.215190 (E_RNA) where: Base-Base interactions energy: -418.437 where: short stacking energy: -155.627 Base-Backbone interact. energy: -3.031 local terms energy: -202.747530 where: bonds (distance) C4'-P energy: -42.454 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -30.907 tors. eta vs tors. theta energy: -45.579 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: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -756.878562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.878562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.278562 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -165.764 Base-Backbone interact. energy: -2.941 local terms energy: -206.597505 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -41.798 flat angles P-C4'-P energy: -31.273 tors. eta vs tors. theta energy: -45.546 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: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -739.794717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.794717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.994717 (E_RNA) where: Base-Base interactions energy: -401.847 where: short stacking energy: -158.771 Base-Backbone interact. energy: -3.515 local terms energy: -206.632407 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -47.155 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -754.565432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.565432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.765432 (E_RNA) where: Base-Base interactions energy: -410.453 where: short stacking energy: -159.621 Base-Backbone interact. energy: -2.950 local terms energy: -213.362624 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -43.773 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: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -745.573111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.573111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.173111 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -154.465 Base-Backbone interact. energy: -1.870 local terms energy: -200.960504 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -40.464 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -43.858 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -726.395143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.395143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.395143 (E_RNA) where: Base-Base interactions energy: -393.317 where: short stacking energy: -152.426 Base-Backbone interact. energy: -2.649 local terms energy: -204.428562 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -40.275 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -772.239174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.239174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.439174 (E_RNA) where: Base-Base interactions energy: -425.627 where: short stacking energy: -167.699 Base-Backbone interact. energy: -3.094 local terms energy: -215.717993 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -765.358574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.358574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.958574 (E_RNA) where: Base-Base interactions energy: -417.359 where: short stacking energy: -165.953 Base-Backbone interact. energy: -2.797 local terms energy: -213.802612 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -46.298 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: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -763.073300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.073300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.473300 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -164.146 Base-Backbone interact. energy: -3.066 local terms energy: -205.864794 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -43.516 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: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -770.224184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.224184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.424184 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -170.661 Base-Backbone interact. energy: -2.981 local terms energy: -211.639358 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -40.329 flat angles C4'-P-C4' energy: -44.006 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -750.063708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.063708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.663708 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -155.004 Base-Backbone interact. energy: -2.631 local terms energy: -205.925135 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -41.496 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -43.711 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -748.619852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.619852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.619852 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -165.279 Base-Backbone interact. energy: -2.984 local terms energy: -204.266295 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -747.922904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.922904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.722904 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -154.435 Base-Backbone interact. energy: -2.882 local terms energy: -205.675746 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -39.720 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -746.743946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.743946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.943946 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -162.080 Base-Backbone interact. energy: -3.189 local terms energy: -203.270601 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -41.214 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -44.230 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -739.593417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.593417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.793417 (E_RNA) where: Base-Base interactions energy: -404.539 where: short stacking energy: -155.769 Base-Backbone interact. energy: -3.139 local terms energy: -204.114541 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -728.087224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.087224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.687224 (E_RNA) where: Base-Base interactions energy: -391.507 where: short stacking energy: -145.182 Base-Backbone interact. energy: -3.133 local terms energy: -202.047230 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -42.228 flat angles P-C4'-P energy: -29.986 tors. eta vs tors. theta energy: -42.115 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: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -769.125410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.125410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.125410 (E_RNA) where: Base-Base interactions energy: -425.885 where: short stacking energy: -169.797 Base-Backbone interact. energy: -2.980 local terms energy: -214.260851 where: bonds (distance) C4'-P energy: -48.062 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -768.650593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.650593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.850593 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -164.690 Base-Backbone interact. energy: -3.949 local terms energy: -208.403823 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -34.388 tors. eta vs tors. theta energy: -44.280 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -760.802867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.802867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.002867 (E_RNA) where: Base-Base interactions energy: -418.704 where: short stacking energy: -167.117 Base-Backbone interact. energy: -2.948 local terms energy: -211.350872 where: bonds (distance) C4'-P energy: -45.542 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -770.315310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.315310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.515310 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -168.270 Base-Backbone interact. energy: -2.939 local terms energy: -213.834478 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -748.377294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.377294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.977294 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -157.116 Base-Backbone interact. energy: -3.090 local terms energy: -208.475495 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -40.565 flat angles P-C4'-P energy: -31.868 tors. eta vs tors. theta energy: -45.131 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: 6, replica: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -744.852133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.852133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.852133 (E_RNA) where: Base-Base interactions energy: -406.682 where: short stacking energy: -157.547 Base-Backbone interact. energy: -3.101 local terms energy: -209.068801 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -750.792513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.792513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.992513 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -153.776 Base-Backbone interact. energy: -3.026 local terms energy: -209.714241 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -31.624 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -743.979704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.979704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.179704 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -161.641 Base-Backbone interact. energy: -2.490 local terms energy: -205.897259 where: bonds (distance) C4'-P energy: -44.349 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -744.130305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.130305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.130305 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -160.041 Base-Backbone interact. energy: -3.021 local terms energy: -208.852284 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -40.648 flat angles P-C4'-P energy: -34.901 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -738.034946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.034946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.234946 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -163.982 Base-Backbone interact. energy: -2.972 local terms energy: -195.813123 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -28.971 tors. eta vs tors. theta energy: -45.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -769.017939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.017939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.417939 (E_RNA) where: Base-Base interactions energy: -426.472 where: short stacking energy: -164.296 Base-Backbone interact. energy: -1.904 local terms energy: -211.042056 where: bonds (distance) C4'-P energy: -47.893 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -39.531 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -768.216594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.216594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.416594 (E_RNA) where: Base-Base interactions energy: -424.930 where: short stacking energy: -169.367 Base-Backbone interact. energy: -3.020 local terms energy: -212.466877 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: -127.800 (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: 296 Temperature: 1.000000 Total energy: -765.469882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.469882 (E_RNA) where: Base-Base interactions energy: -422.454 where: short stacking energy: -163.979 Base-Backbone interact. energy: -3.227 local terms energy: -213.789211 where: bonds (distance) C4'-P energy: -47.069 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -763.379668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.379668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.379668 (E_RNA) where: Base-Base interactions energy: -425.516 where: short stacking energy: -165.913 Base-Backbone interact. energy: -2.546 local terms energy: -209.318222 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -28.518 tors. eta vs tors. theta energy: -46.410 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -750.544150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.544150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.944150 (E_RNA) where: Base-Base interactions energy: -409.383 where: short stacking energy: -161.908 Base-Backbone interact. energy: -1.941 local terms energy: -209.619335 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -44.336 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -754.931590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.931590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.331590 (E_RNA) where: Base-Base interactions energy: -409.715 where: short stacking energy: -160.030 Base-Backbone interact. energy: -3.716 local terms energy: -211.900648 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -40.054 flat angles C4'-P-C4' energy: -42.089 flat angles P-C4'-P energy: -35.299 tors. eta vs tors. theta energy: -47.471 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: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -759.749859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.749859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.949859 (E_RNA) where: Base-Base interactions energy: -421.886 where: short stacking energy: -165.607 Base-Backbone interact. energy: -2.919 local terms energy: -207.145116 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -31.420 tors. eta vs tors. theta energy: -46.230 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: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -743.145035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.145035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.545035 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -151.559 Base-Backbone interact. energy: -3.100 local terms energy: -201.595517 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -44.742 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: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -746.968786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.968786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.368786 (E_RNA) where: Base-Base interactions energy: -411.691 where: short stacking energy: -159.473 Base-Backbone interact. energy: -3.094 local terms energy: -202.583544 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -39.500 flat angles C4'-P-C4' energy: -41.836 flat angles P-C4'-P energy: -33.092 tors. eta vs tors. theta energy: -43.653 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: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -752.316583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.316583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.516583 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -159.067 Base-Backbone interact. energy: -3.001 local terms energy: -208.294906 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -32.510 tors. eta vs tors. theta energy: -46.296 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -769.940654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.940654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.340654 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -161.471 Base-Backbone interact. energy: -3.276 local terms energy: -214.903661 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -46.266 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: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -767.231268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.231268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.431268 (E_RNA) where: Base-Base interactions energy: -425.894 where: short stacking energy: -167.838 Base-Backbone interact. energy: -2.955 local terms energy: -210.582076 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.813 flat angles P-C4'-P energy: -34.261 tors. eta vs tors. theta energy: -43.155 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: 3, replica: 9 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -766.120190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.120190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.320190 (E_RNA) where: Base-Base interactions energy: -424.674 where: short stacking energy: -171.430 Base-Backbone interact. energy: -2.877 local terms energy: -210.769579 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -44.908 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: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -759.680116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.680116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.680116 (E_RNA) where: Base-Base interactions energy: -419.381 where: short stacking energy: -160.378 Base-Backbone interact. energy: -3.968 local terms energy: -210.330971 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -40.857 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -762.085878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.085878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.685878 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -159.699 Base-Backbone interact. energy: -3.244 local terms energy: -212.041110 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -45.559 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -765.328272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.328272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.328272 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -164.919 Base-Backbone interact. energy: -3.146 local terms energy: -213.801291 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -42.825 flat angles P-C4'-P energy: -34.044 tors. eta vs tors. theta energy: -45.105 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -758.255610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.255610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.855610 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -167.795 Base-Backbone interact. energy: -3.025 local terms energy: -203.081780 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -40.323 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -756.509666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.509666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.509666 (E_RNA) where: Base-Base interactions energy: -415.425 where: short stacking energy: -155.200 Base-Backbone interact. energy: -2.919 local terms energy: -212.165624 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -722.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.524010 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -155.305 Base-Backbone interact. energy: -3.371 local terms energy: -190.009435 where: bonds (distance) C4'-P energy: -40.718 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -38.431 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -735.730400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.730400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.930400 (E_RNA) where: Base-Base interactions energy: -404.177 where: short stacking energy: -154.186 Base-Backbone interact. energy: -3.180 local terms energy: -200.573101 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -43.527 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -45.629 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -772.410158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.410158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.610158 (E_RNA) where: Base-Base interactions energy: -423.116 where: short stacking energy: -169.308 Base-Backbone interact. energy: -2.938 local terms energy: -218.555613 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -127.800 (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: 298 Temperature: 0.950000 Total energy: -768.749782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.749782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.149782 (E_RNA) where: Base-Base interactions energy: -426.641 where: short stacking energy: -164.546 Base-Backbone interact. energy: -2.955 local terms energy: -209.553788 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -39.869 flat angles P-C4'-P energy: -32.538 tors. eta vs tors. theta energy: -46.458 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: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -766.591797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.591797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.791797 (E_RNA) where: Base-Base interactions energy: -424.370 where: short stacking energy: -167.956 Base-Backbone interact. energy: -3.180 local terms energy: -211.242503 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -42.674 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: -127.800 (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: -762.664990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.664990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.664990 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -155.688 Base-Backbone interact. energy: -2.826 local terms energy: -206.403434 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -763.918852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.918852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.118852 (E_RNA) where: Base-Base interactions energy: -422.357 where: short stacking energy: -167.794 Base-Backbone interact. energy: -2.954 local terms energy: -210.808146 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -41.328 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -47.112 Dist. restrs. and SS energy: -127.800 (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: 298 Temperature: 1.150000 Total energy: -746.651659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.651659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.851659 (E_RNA) where: Base-Base interactions energy: -409.608 where: short stacking energy: -163.598 Base-Backbone interact. energy: -5.882 local terms energy: -203.361962 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: -127.800 (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: 298 Temperature: 1.200000 Total energy: -742.269738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.269738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.869738 (E_RNA) where: Base-Base interactions energy: -402.029 where: short stacking energy: -149.311 Base-Backbone interact. energy: -3.577 local terms energy: -205.263729 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -41.968 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -35.271 tors. eta vs tors. theta energy: -41.534 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -751.087191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.087191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.287191 (E_RNA) where: Base-Base interactions energy: -420.934 where: short stacking energy: -166.856 Base-Backbone interact. energy: -2.956 local terms energy: -199.397282 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -743.659960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.659960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.859960 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -155.652 Base-Backbone interact. energy: -2.941 local terms energy: -201.300571 where: bonds (distance) C4'-P energy: -45.156 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -44.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -739.354832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.354832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.354832 (E_RNA) where: Base-Base interactions energy: -408.498 where: short stacking energy: -159.732 Base-Backbone interact. energy: -3.014 local terms energy: -201.843356 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -772.393438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.393438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.593438 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -170.806 Base-Backbone interact. energy: -2.951 local terms energy: -212.474372 where: bonds (distance) C4'-P energy: -41.456 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -43.762 flat angles P-C4'-P energy: -35.718 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -762.947187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.547187 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -162.418 Base-Backbone interact. energy: -2.912 local terms energy: -210.114911 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -42.027 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -43.707 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -766.188065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.188065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.388065 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -162.867 Base-Backbone interact. energy: -3.059 local terms energy: -214.356232 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -42.946 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -768.260328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.260328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.460328 (E_RNA) where: Base-Base interactions energy: -420.167 where: short stacking energy: -166.429 Base-Backbone interact. energy: -3.947 local terms energy: -216.346532 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -44.944 flat angles P-C4'-P energy: -36.564 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -759.885180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.885180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.885180 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -167.956 Base-Backbone interact. energy: -2.881 local terms energy: -209.752063 where: bonds (distance) C4'-P energy: -43.911 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -33.812 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -755.677425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.677425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.077425 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -156.433 Base-Backbone interact. energy: -1.866 local terms energy: -212.873990 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -43.634 Dist. restrs. and SS energy: -129.600 (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: -740.069541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.669541 (E_RNA) where: Base-Base interactions energy: -398.521 where: short stacking energy: -160.199 Base-Backbone interact. energy: -2.855 local terms energy: -207.294215 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -746.249823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.249823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.449823 (E_RNA) where: Base-Base interactions energy: -408.859 where: short stacking energy: -150.413 Base-Backbone interact. energy: -3.029 local terms energy: -206.561943 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -41.193 flat angles P-C4'-P energy: -33.409 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -738.800659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.800659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400659 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -154.134 Base-Backbone interact. energy: -3.015 local terms energy: -207.027826 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -40.804 flat angles C4'-P-C4' energy: -44.619 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -44.774 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -741.785637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.785637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.985637 (E_RNA) where: Base-Base interactions energy: -411.684 where: short stacking energy: -159.124 Base-Backbone interact. energy: -2.136 local terms energy: -200.165519 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -37.112 flat angles P-C4'-P energy: -33.406 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -769.864966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.264966 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -167.048 Base-Backbone interact. energy: -3.021 local terms energy: -211.667197 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -771.167176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.167176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.167176 (E_RNA) where: Base-Base interactions energy: -431.102 where: short stacking energy: -172.356 Base-Backbone interact. energy: -3.285 local terms energy: -210.779735 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -32.394 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: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -764.144081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.144081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.344081 (E_RNA) where: Base-Base interactions energy: -422.720 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.059 local terms energy: -213.565485 where: bonds (distance) C4'-P energy: -45.773 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -35.228 tors. eta vs tors. theta energy: -45.821 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: 4, replica: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -762.151966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.151966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.351966 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -162.894 Base-Backbone interact. energy: -3.578 local terms energy: -211.306500 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -40.168 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -765.334904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.334904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.534904 (E_RNA) where: Base-Base interactions energy: -422.633 where: short stacking energy: -163.421 Base-Backbone interact. energy: -3.606 local terms energy: -211.295444 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -44.321 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -758.151952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.151952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.951952 (E_RNA) where: Base-Base interactions energy: -413.596 where: short stacking energy: -166.086 Base-Backbone interact. energy: -3.008 local terms energy: -208.348291 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -32.041 tors. eta vs tors. theta energy: -47.005 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -761.027487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.027487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.427487 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -160.236 Base-Backbone interact. energy: -2.427 local terms energy: -212.483336 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -39.824 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -47.131 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: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -739.573568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.573568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.573568 (E_RNA) where: Base-Base interactions energy: -404.404 where: short stacking energy: -152.688 Base-Backbone interact. energy: -3.159 local terms energy: -206.011073 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -41.210 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -743.239590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.239590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.439590 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -156.985 Base-Backbone interact. energy: -3.091 local terms energy: -203.019920 where: bonds (distance) C4'-P energy: -42.680 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -42.603 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: -127.800 (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: 300 Temperature: 1.350000 Total energy: -732.991096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.991096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.191096 (E_RNA) where: Base-Base interactions energy: -394.495 where: short stacking energy: -155.390 Base-Backbone interact. energy: -3.145 local terms energy: -207.550655 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -33.747 tors. eta vs tors. theta energy: -44.230 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -771.528155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.528155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.728155 (E_RNA) where: Base-Base interactions energy: -424.964 where: short stacking energy: -169.193 Base-Backbone interact. energy: -2.914 local terms energy: -215.850181 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -46.285 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -772.204381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.204381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.204381 (E_RNA) where: Base-Base interactions energy: -426.700 where: short stacking energy: -168.225 Base-Backbone interact. energy: -2.726 local terms energy: -216.777790 where: bonds (distance) C4'-P energy: -44.704 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -45.047 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -771.896356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.896356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.096356 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -172.269 Base-Backbone interact. energy: -2.671 local terms energy: -213.089225 where: bonds (distance) C4'-P energy: -44.063 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -753.807790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.807790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.607790 (E_RNA) where: Base-Base interactions energy: -410.997 where: short stacking energy: -167.916 Base-Backbone interact. energy: -2.509 local terms energy: -207.102241 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -31.667 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -760.660435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.660435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.860435 (E_RNA) where: Base-Base interactions energy: -419.259 where: short stacking energy: -160.297 Base-Backbone interact. energy: -2.327 local terms energy: -211.274083 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -42.284 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -44.113 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -755.606672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.606672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.206672 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -162.940 Base-Backbone interact. energy: -3.079 local terms energy: -213.589081 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -43.484 flat angles P-C4'-P energy: -33.854 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: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -753.224780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.224780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.424780 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -158.385 Base-Backbone interact. energy: -2.958 local terms energy: -209.078394 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -45.294 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: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -745.396468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.396468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.396468 (E_RNA) where: Base-Base interactions energy: -413.135 where: short stacking energy: -159.991 Base-Backbone interact. energy: -4.222 local terms energy: -202.039442 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -43.742 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -732.520857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.520857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.720857 (E_RNA) where: Base-Base interactions energy: -403.246 where: short stacking energy: -163.088 Base-Backbone interact. energy: -3.253 local terms energy: -198.221402 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -41.809 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -30.697 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: 10, replica: 1 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -729.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303594 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -155.600 Base-Backbone interact. energy: -3.029 local terms energy: -196.754244 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -29.038 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -766.338557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.338557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.138557 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -168.993 Base-Backbone interact. energy: -3.285 local terms energy: -207.516224 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: -133.200 (S_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: -768.175358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.175358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.375358 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -165.985 Base-Backbone interact. energy: -3.127 local terms energy: -213.889946 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -764.550968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.550968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.950968 (E_RNA) where: Base-Base interactions energy: -422.832 where: short stacking energy: -164.625 Base-Backbone interact. energy: -2.780 local terms energy: -209.339084 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -34.400 tors. eta vs tors. theta energy: -44.048 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -764.446286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.446286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.646286 (E_RNA) where: Base-Base interactions energy: -421.957 where: short stacking energy: -168.200 Base-Backbone interact. energy: -3.014 local terms energy: -211.675267 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -41.846 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -759.649610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.649610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.849610 (E_RNA) where: Base-Base interactions energy: -421.722 where: short stacking energy: -173.174 Base-Backbone interact. energy: -3.008 local terms energy: -207.120371 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -41.621 flat angles C4'-P-C4' energy: -40.615 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: -127.800 (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: 302 Temperature: 1.150000 Total energy: -756.372002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.372002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.372002 (E_RNA) where: Base-Base interactions energy: -415.974 where: short stacking energy: -164.105 Base-Backbone interact. energy: -2.934 local terms energy: -211.463838 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -43.842 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -47.578 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: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -738.791026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.791026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.791026 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -160.299 Base-Backbone interact. energy: -3.947 local terms energy: -204.747647 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -745.576539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.576539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.776539 (E_RNA) where: Base-Base interactions energy: -409.845 where: short stacking energy: -160.281 Base-Backbone interact. energy: -3.442 local terms energy: -204.489839 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -28.659 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -746.380661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.380661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.980661 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -154.825 Base-Backbone interact. energy: -1.726 local terms energy: -203.498024 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.770 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -44.417 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: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -739.339326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.339326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.139326 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -149.834 Base-Backbone interact. energy: -3.195 local terms energy: -205.104980 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -40.011 flat angles P-C4'-P energy: -30.342 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -766.047969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.047969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.847969 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -160.678 Base-Backbone interact. energy: -3.256 local terms energy: -213.571110 where: bonds (distance) C4'-P energy: -47.057 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -770.094692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.094692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.294692 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -168.455 Base-Backbone interact. energy: -2.980 local terms energy: -212.294349 where: bonds (distance) C4'-P energy: -45.107 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -44.197 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -47.863 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -765.126211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.126211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.326211 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -165.100 Base-Backbone interact. energy: -2.998 local terms energy: -212.741637 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: -127.800 (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: 303 Temperature: 1.050000 Total energy: -766.591177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.591177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.791177 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -169.612 Base-Backbone interact. energy: -2.930 local terms energy: -212.593892 where: bonds (distance) C4'-P energy: -45.935 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -42.459 flat angles P-C4'-P energy: -35.429 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: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -762.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.192218 (E_RNA) where: Base-Base interactions energy: -419.295 where: short stacking energy: -163.941 Base-Backbone interact. energy: -2.892 local terms energy: -213.005689 where: bonds (distance) C4'-P energy: -46.751 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -32.107 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: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -759.115602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.115602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.315602 (E_RNA) where: Base-Base interactions energy: -420.236 where: short stacking energy: -167.103 Base-Backbone interact. energy: -2.818 local terms energy: -208.261125 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -33.840 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -745.881150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.881150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.081150 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -155.375 Base-Backbone interact. energy: -2.963 local terms energy: -206.770600 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -41.227 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: -127.800 (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: 303 Temperature: 1.250000 Total energy: -743.370511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.370511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.170511 (E_RNA) where: Base-Base interactions energy: -401.986 where: short stacking energy: -157.429 Base-Backbone interact. energy: -2.920 local terms energy: -205.264585 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.559 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -34.007 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: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -743.913134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.913134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.113134 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -166.140 Base-Backbone interact. energy: -3.374 local terms energy: -199.415686 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -38.836 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -43.947 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -740.959445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.959445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.959445 (E_RNA) where: Base-Base interactions energy: -404.041 where: short stacking energy: -160.684 Base-Backbone interact. energy: -3.234 local terms energy: -207.683727 where: bonds (distance) C4'-P energy: -45.782 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -40.896 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -47.213 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -771.470313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.470313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.470313 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -172.155 Base-Backbone interact. energy: -3.666 local terms energy: -212.289903 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -42.474 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -765.712766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.712766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.912766 (E_RNA) where: Base-Base interactions energy: -423.472 where: short stacking energy: -171.045 Base-Backbone interact. energy: -2.969 local terms energy: -211.472186 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -45.338 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -762.692252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.692252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.892252 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -169.847 Base-Backbone interact. energy: -2.890 local terms energy: -209.441064 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -40.666 flat angles P-C4'-P energy: -35.008 tors. eta vs tors. theta energy: -46.722 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -767.675276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.675276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.875276 (E_RNA) where: Base-Base interactions energy: -424.911 where: short stacking energy: -165.887 Base-Backbone interact. energy: -3.025 local terms energy: -211.940011 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -749.258735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.258735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.458735 (E_RNA) where: Base-Base interactions energy: -412.461 where: short stacking energy: -162.195 Base-Backbone interact. energy: -3.199 local terms energy: -205.799057 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -40.266 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -43.837 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: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -749.763798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.763798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.363798 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -154.462 Base-Backbone interact. energy: -2.947 local terms energy: -208.519266 where: bonds (distance) C4'-P energy: -44.431 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -43.376 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: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -754.487748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.487748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.687748 (E_RNA) where: Base-Base interactions energy: -415.766 where: short stacking energy: -168.554 Base-Backbone interact. energy: -2.528 local terms energy: -208.394134 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -42.560 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -33.166 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -742.055207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.055207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.255207 (E_RNA) where: Base-Base interactions energy: -405.011 where: short stacking energy: -159.777 Base-Backbone interact. energy: -3.739 local terms energy: -205.505670 where: bonds (distance) C4'-P energy: -44.034 bonds (distance) P-C4' energy: -42.063 flat angles C4'-P-C4' energy: -41.099 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -751.579377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.579377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.979377 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -164.268 Base-Backbone interact. energy: -3.093 local terms energy: -204.725459 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -41.004 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -43.055 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: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -754.819734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.819734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.019734 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -167.677 Base-Backbone interact. energy: -3.026 local terms energy: -205.947521 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -40.083 flat angles P-C4'-P energy: -31.976 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -771.656722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.656722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.856722 (E_RNA) where: Base-Base interactions energy: -426.811 where: short stacking energy: -167.371 Base-Backbone interact. energy: -1.783 local terms energy: -215.262922 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -41.456 flat angles P-C4'-P energy: -35.848 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -766.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.064393 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -168.270 Base-Backbone interact. energy: -2.941 local terms energy: -212.256432 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -767.579616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.579616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.979616 (E_RNA) where: Base-Base interactions energy: -421.137 where: short stacking energy: -166.183 Base-Backbone interact. energy: -3.087 local terms energy: -213.756210 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -42.981 flat angles C4'-P-C4' energy: -43.769 flat angles P-C4'-P energy: -33.032 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: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -763.340092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.340092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.140092 (E_RNA) where: Base-Base interactions energy: -416.886 where: short stacking energy: -165.614 Base-Backbone interact. energy: -2.934 local terms energy: -210.320023 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -760.441785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.441785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.841785 (E_RNA) where: Base-Base interactions energy: -417.012 where: short stacking energy: -158.172 Base-Backbone interact. energy: -2.935 local terms energy: -210.894681 where: bonds (distance) C4'-P energy: -45.534 bonds (distance) P-C4' energy: -40.509 flat angles C4'-P-C4' energy: -45.151 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -46.649 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: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -761.010590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.010590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.210590 (E_RNA) where: Base-Base interactions energy: -419.499 where: short stacking energy: -160.732 Base-Backbone interact. energy: -3.011 local terms energy: -210.700161 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.359 flat angles P-C4'-P energy: -32.097 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: -127.800 (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: 305 Temperature: 1.200000 Total energy: -750.297225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.297225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.497225 (E_RNA) where: Base-Base interactions energy: -412.948 where: short stacking energy: -166.487 Base-Backbone interact. energy: -3.153 local terms energy: -206.396363 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -40.483 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: -127.800 (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: 305 Temperature: 1.250000 Total energy: -752.692101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.692101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.292101 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -162.167 Base-Backbone interact. energy: -3.154 local terms energy: -209.268449 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -44.139 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: 9, replica: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -730.074421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.074421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.274421 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -151.905 Base-Backbone interact. energy: -4.155 local terms energy: -206.992998 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -42.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -741.360865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.360865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.960865 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -161.161 Base-Backbone interact. energy: -3.096 local terms energy: -199.822845 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -40.673 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -30.227 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: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -772.909783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.909783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.909783 (E_RNA) where: Base-Base interactions energy: -429.628 where: short stacking energy: -171.763 Base-Backbone interact. energy: -3.617 local terms energy: -213.664700 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -768.582671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.582671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.782671 (E_RNA) where: Base-Base interactions energy: -425.832 where: short stacking energy: -168.754 Base-Backbone interact. energy: -1.946 local terms energy: -213.004697 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -34.934 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -762.621916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.621916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.021916 (E_RNA) where: Base-Base interactions energy: -417.112 where: short stacking energy: -161.791 Base-Backbone interact. energy: -3.329 local terms energy: -212.581073 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -45.187 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: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -757.931420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.931420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.731420 (E_RNA) where: Base-Base interactions energy: -413.023 where: short stacking energy: -161.760 Base-Backbone interact. energy: -3.353 local terms energy: -208.355152 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -45.038 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: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -761.436951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.436951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.636951 (E_RNA) where: Base-Base interactions energy: -421.629 where: short stacking energy: -172.059 Base-Backbone interact. energy: -3.002 local terms energy: -209.006329 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -41.438 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -756.768768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.768768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.768768 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -155.728 Base-Backbone interact. energy: -4.144 local terms energy: -210.840181 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -44.197 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -32.071 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -753.498824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.498824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.298824 (E_RNA) where: Base-Base interactions energy: -405.179 where: short stacking energy: -159.453 Base-Backbone interact. energy: -3.123 local terms energy: -211.996378 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -43.232 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -44.279 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -747.257180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.257180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.857180 (E_RNA) where: Base-Base interactions energy: -409.652 where: short stacking energy: -158.475 Base-Backbone interact. energy: -2.428 local terms energy: -203.777224 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -43.142 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: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -742.982853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.982853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.182853 (E_RNA) where: Base-Base interactions energy: -403.387 where: short stacking energy: -157.221 Base-Backbone interact. energy: -3.044 local terms energy: -208.751777 where: bonds (distance) C4'-P energy: -45.255 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -127.800 (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: 306 Temperature: 1.350000 Total energy: -729.295825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.295825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.495825 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -150.122 Base-Backbone interact. energy: -2.927 local terms energy: -200.957178 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -39.574 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: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -773.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.209031 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -169.351 Base-Backbone interact. energy: -3.540 local terms energy: -213.310491 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -43.419 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: -127.800 (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: 307 Temperature: 0.950000 Total energy: -767.576410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.576410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.776410 (E_RNA) where: Base-Base interactions energy: -427.397 where: short stacking energy: -165.984 Base-Backbone interact. energy: -2.921 local terms energy: -209.458687 where: bonds (distance) C4'-P energy: -44.353 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: -127.800 (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: 307 Temperature: 1.000000 Total energy: -772.304103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.304103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.504103 (E_RNA) where: Base-Base interactions energy: -422.546 where: short stacking energy: -164.884 Base-Backbone interact. energy: -2.925 local terms energy: -219.033141 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -43.621 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -758.530634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.530634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.730634 (E_RNA) where: Base-Base interactions energy: -415.180 where: short stacking energy: -161.349 Base-Backbone interact. energy: -3.029 local terms energy: -212.521898 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -44.142 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: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -752.002838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.002838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.002838 (E_RNA) where: Base-Base interactions energy: -413.500 where: short stacking energy: -163.658 Base-Backbone interact. energy: -2.986 local terms energy: -209.517138 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -753.937323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.937323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.137323 (E_RNA) where: Base-Base interactions energy: -423.949 where: short stacking energy: -165.667 Base-Backbone interact. energy: -0.372 local terms energy: -201.816579 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -749.701041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.701041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.501041 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -154.964 Base-Backbone interact. energy: -2.974 local terms energy: -211.615490 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: -124.200 (S_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: 307 Temperature: 1.250000 Total energy: -742.998578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.998578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.998578 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -157.384 Base-Backbone interact. energy: -2.731 local terms energy: -210.343142 where: bonds (distance) C4'-P energy: -46.331 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -46.204 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -756.058613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.058613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.658613 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -160.277 Base-Backbone interact. energy: -2.994 local terms energy: -213.115240 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -32.520 tors. eta vs tors. theta energy: -46.375 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: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -737.463211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.463211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.263211 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -151.744 Base-Backbone interact. energy: -2.978 local terms energy: -202.373380 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -770.841363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.841363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.041363 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -165.601 Base-Backbone interact. energy: -3.803 local terms energy: -210.163822 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -41.845 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -46.731 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: 2, replica: 9 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -768.437210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.437210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.637210 (E_RNA) where: Base-Base interactions energy: -427.911 where: short stacking energy: -170.178 Base-Backbone interact. energy: -1.758 local terms energy: -210.968661 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -772.487546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.487546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.687546 (E_RNA) where: Base-Base interactions energy: -427.672 where: short stacking energy: -169.847 Base-Backbone interact. energy: -3.661 local terms energy: -213.355024 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -40.837 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -46.411 Dist. restrs. and SS energy: -127.800 (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: 308 Temperature: 1.050000 Total energy: -759.263502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.263502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.663502 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -162.476 Base-Backbone interact. energy: -2.860 local terms energy: -206.666908 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -33.386 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -758.345758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.345758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.545758 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -171.257 Base-Backbone interact. energy: -2.689 local terms energy: -213.966780 where: bonds (distance) C4'-P energy: -46.903 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -42.319 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -45.742 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -749.392791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.392791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.592791 (E_RNA) where: Base-Base interactions energy: -408.882 where: short stacking energy: -165.070 Base-Backbone interact. energy: -2.862 local terms energy: -209.848829 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -42.234 flat angles C4'-P-C4' energy: -43.802 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -738.909894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.909894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.109894 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -153.279 Base-Backbone interact. energy: -2.957 local terms energy: -207.177482 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -42.308 flat angles C4'-P-C4' energy: -42.609 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -729.357153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.357153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.557153 (E_RNA) where: Base-Base interactions energy: -389.687 where: short stacking energy: -158.362 Base-Backbone interact. energy: -3.163 local terms energy: -208.706502 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -33.075 tors. eta vs tors. theta energy: -42.016 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -753.354043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.354043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.554043 (E_RNA) where: Base-Base interactions energy: -415.757 where: short stacking energy: -165.800 Base-Backbone interact. energy: -3.903 local terms energy: -205.894026 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -41.557 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -45.648 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -747.722442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.722442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.322442 (E_RNA) where: Base-Base interactions energy: -406.034 where: short stacking energy: -153.319 Base-Backbone interact. energy: -2.988 local terms energy: -207.299778 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -42.587 flat angles P-C4'-P energy: -34.700 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: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -768.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.054543 (E_RNA) where: Base-Base interactions energy: -425.803 where: short stacking energy: -164.797 Base-Backbone interact. energy: -3.372 local terms energy: -212.879608 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -34.536 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -770.684992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.684992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.884992 (E_RNA) where: Base-Base interactions energy: -428.523 where: short stacking energy: -169.923 Base-Backbone interact. energy: 0.357 local terms energy: -214.718160 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -43.356 flat angles P-C4'-P energy: -34.488 tors. eta vs tors. theta energy: -48.303 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -769.787653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.787653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.987653 (E_RNA) where: Base-Base interactions energy: -422.116 where: short stacking energy: -166.295 Base-Backbone interact. energy: -3.194 local terms energy: -216.677400 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -42.449 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -48.934 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: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -748.953735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.953735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.153735 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -162.349 Base-Backbone interact. energy: -2.520 local terms energy: -207.550617 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -41.355 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -46.775 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -758.826459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.826459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.026459 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -167.707 Base-Backbone interact. energy: -2.979 local terms energy: -203.596571 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -747.272605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.272605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.072605 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -153.170 Base-Backbone interact. energy: -3.112 local terms energy: -204.617373 where: bonds (distance) C4'-P energy: -46.098 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -40.631 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -746.944564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.944564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.944564 (E_RNA) where: Base-Base interactions energy: -408.406 where: short stacking energy: -164.511 Base-Backbone interact. energy: -2.463 local terms energy: -210.076022 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -41.009 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -45.057 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -745.603115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.603115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.803115 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -170.212 Base-Backbone interact. energy: -3.239 local terms energy: -200.745206 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -41.166 flat angles P-C4'-P energy: -30.881 tors. eta vs tors. theta energy: -44.375 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: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -734.971396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.971396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571396 (E_RNA) where: Base-Base interactions energy: -395.030 where: short stacking energy: -149.072 Base-Backbone interact. energy: -2.936 local terms energy: -205.605772 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -44.301 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -739.705690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.705690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.905690 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -153.873 Base-Backbone interact. energy: -3.096 local terms energy: -209.495670 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -34.047 tors. eta vs tors. theta energy: -43.447 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -773.667739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.667739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.867739 (E_RNA) where: Base-Base interactions energy: -424.257 where: short stacking energy: -164.993 Base-Backbone interact. energy: -3.534 local terms energy: -218.076289 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: -127.800 (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: 310 Temperature: 0.950000 Total energy: -765.986175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.986175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.186175 (E_RNA) where: Base-Base interactions energy: -423.244 where: short stacking energy: -161.671 Base-Backbone interact. energy: -3.221 local terms energy: -211.721400 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -32.445 tors. eta vs tors. theta energy: -45.511 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -755.058163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.058163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.058163 (E_RNA) where: Base-Base interactions energy: -407.461 where: short stacking energy: -170.148 Base-Backbone interact. energy: -3.050 local terms energy: -218.547126 where: bonds (distance) C4'-P energy: -46.369 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -43.579 flat angles P-C4'-P energy: -35.841 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -774.668773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.668773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.868773 (E_RNA) where: Base-Base interactions energy: -431.942 where: short stacking energy: -172.035 Base-Backbone interact. energy: -2.317 local terms energy: -212.609834 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -44.211 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -45.943 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: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -757.793091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.393091 (E_RNA) where: Base-Base interactions energy: -415.187 where: short stacking energy: -168.666 Base-Backbone interact. energy: -2.581 local terms energy: -208.624704 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -47.902 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: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -743.281781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.281781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.481781 (E_RNA) where: Base-Base interactions energy: -401.646 where: short stacking energy: -155.114 Base-Backbone interact. energy: -2.845 local terms energy: -210.991329 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -42.352 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -46.161 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: 2 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -746.722534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.722534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.922534 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -166.289 Base-Backbone interact. energy: -2.927 local terms energy: -205.171369 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -40.667 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: -127.800 (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: 310 Temperature: 1.250000 Total energy: -743.376492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.376492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.976492 (E_RNA) where: Base-Base interactions energy: -404.800 where: short stacking energy: -157.593 Base-Backbone interact. energy: -3.002 local terms energy: -204.174419 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -30.935 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -753.461923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.461923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.661923 (E_RNA) where: Base-Base interactions energy: -414.878 where: short stacking energy: -167.041 Base-Backbone interact. energy: -3.129 local terms energy: -207.654679 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -33.810 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: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -732.376381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.376381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376381 (E_RNA) where: Base-Base interactions energy: -400.557 where: short stacking energy: -160.655 Base-Backbone interact. energy: -3.139 local terms energy: -202.679967 where: bonds (distance) C4'-P energy: -41.294 bonds (distance) P-C4' energy: -42.036 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -773.811580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.811580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.011580 (E_RNA) where: Base-Base interactions energy: -430.303 where: short stacking energy: -170.152 Base-Backbone interact. energy: -2.933 local terms energy: -212.775326 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -40.860 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -46.622 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: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -772.605519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.605519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.805519 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -171.317 Base-Backbone interact. energy: -3.037 local terms energy: -212.490117 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -33.189 tors. eta vs tors. theta energy: -48.739 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: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -753.383236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.383236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.583236 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -167.271 Base-Backbone interact. energy: -3.339 local terms energy: -208.913865 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -41.622 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -765.695342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.695342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.895342 (E_RNA) where: Base-Base interactions energy: -425.692 where: short stacking energy: -170.091 Base-Backbone interact. energy: -2.708 local terms energy: -209.495288 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -40.883 flat angles P-C4'-P energy: -33.556 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: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -770.536801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.536801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.736801 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -166.201 Base-Backbone interact. energy: -2.668 local terms energy: -212.132101 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -746.602432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.602432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.002432 (E_RNA) where: Base-Base interactions energy: -407.396 where: short stacking energy: -158.632 Base-Backbone interact. energy: -3.236 local terms energy: -206.369812 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -41.608 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: 7, replica: 2 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -760.931159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.931159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.131159 (E_RNA) where: Base-Base interactions energy: -424.017 where: short stacking energy: -168.645 Base-Backbone interact. energy: -2.773 local terms energy: -206.341092 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -42.833 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -31.181 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: -127.800 (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: 311 Temperature: 1.250000 Total energy: -745.269678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.269678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.669678 (E_RNA) where: Base-Base interactions energy: -410.413 where: short stacking energy: -161.725 Base-Backbone interact. energy: -2.169 local terms energy: -203.087488 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -39.888 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -30.899 tors. eta vs tors. theta energy: -47.604 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -756.701325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.701325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.901325 (E_RNA) where: Base-Base interactions energy: -414.315 where: short stacking energy: -163.978 Base-Backbone interact. energy: -2.991 local terms energy: -211.596079 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -29.855 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -741.935725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.935725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.535725 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -160.710 Base-Backbone interact. energy: -2.993 local terms energy: -205.326252 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -44.002 flat angles C4'-P-C4' energy: -45.744 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -42.120 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: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -774.858569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.858569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.058569 (E_RNA) where: Base-Base interactions energy: -424.792 where: short stacking energy: -164.782 Base-Backbone interact. energy: -2.936 local terms energy: -219.330242 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -43.596 flat angles P-C4'-P energy: -34.227 tors. eta vs tors. theta energy: -48.211 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: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -776.717216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.717216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.917216 (E_RNA) where: Base-Base interactions energy: -430.046 where: short stacking energy: -171.149 Base-Backbone interact. energy: -3.595 local terms energy: -215.276226 where: bonds (distance) C4'-P energy: -46.075 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -45.023 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -766.875400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.875400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.075400 (E_RNA) where: Base-Base interactions energy: -421.428 where: short stacking energy: -167.090 Base-Backbone interact. energy: -3.069 local terms energy: -214.578005 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -46.216 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: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -756.817571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.817571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.017571 (E_RNA) where: Base-Base interactions energy: -413.893 where: short stacking energy: -166.214 Base-Backbone interact. energy: -3.109 local terms energy: -212.016365 where: bonds (distance) C4'-P energy: -42.934 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.128 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -753.225026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.225026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.425026 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -162.081 Base-Backbone interact. energy: -2.322 local terms energy: -205.566977 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -32.693 tors. eta vs tors. theta energy: -45.865 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -762.613514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.613514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.813514 (E_RNA) where: Base-Base interactions energy: -424.985 where: short stacking energy: -170.622 Base-Backbone interact. energy: -0.892 local terms energy: -208.936289 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -40.047 flat angles C4'-P-C4' energy: -41.590 flat angles P-C4'-P energy: -34.403 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -760.677442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.677442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.877442 (E_RNA) where: Base-Base interactions energy: -424.091 where: short stacking energy: -168.790 Base-Backbone interact. energy: -2.096 local terms energy: -206.691336 where: bonds (distance) C4'-P energy: -41.660 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -41.434 flat angles P-C4'-P energy: -31.749 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -749.681187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.681187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.881187 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -160.813 Base-Backbone interact. energy: -3.001 local terms energy: -206.004823 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -42.066 flat angles C4'-P-C4' energy: -40.717 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -44.445 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: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -751.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.369653 (E_RNA) where: Base-Base interactions energy: -413.520 where: short stacking energy: -160.468 Base-Backbone interact. energy: -3.152 local terms energy: -206.697924 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -39.909 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -744.988601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.988601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.188601 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -153.717 Base-Backbone interact. energy: -3.470 local terms energy: -203.678990 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -39.850 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.333 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: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -775.050898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.050898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.250898 (E_RNA) where: Base-Base interactions energy: -427.924 where: short stacking energy: -168.935 Base-Backbone interact. energy: -3.324 local terms energy: -216.003048 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -42.100 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -776.172388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.172388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.372388 (E_RNA) where: Base-Base interactions energy: -425.324 where: short stacking energy: -171.207 Base-Backbone interact. energy: -3.930 local terms energy: -219.118996 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -45.271 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -767.691865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.691865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.891865 (E_RNA) where: Base-Base interactions energy: -424.391 where: short stacking energy: -168.968 Base-Backbone interact. energy: -3.180 local terms energy: -212.321449 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -40.943 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -32.986 tors. eta vs tors. theta energy: -47.549 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: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -747.432465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.432465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.432465 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -159.104 Base-Backbone interact. energy: -2.887 local terms energy: -209.734343 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -761.377516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.377516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.577516 (E_RNA) where: Base-Base interactions energy: -420.919 where: short stacking energy: -166.979 Base-Backbone interact. energy: -2.958 local terms energy: -209.699997 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -758.464635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.464635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.464635 (E_RNA) where: Base-Base interactions energy: -419.849 where: short stacking energy: -164.119 Base-Backbone interact. energy: -2.407 local terms energy: -210.208266 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -749.573369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.573369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.573369 (E_RNA) where: Base-Base interactions energy: -408.848 where: short stacking energy: -165.945 Base-Backbone interact. energy: -2.992 local terms energy: -211.732765 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -44.664 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -738.071647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.071647 (E_RNA) where: Base-Base interactions energy: -404.742 where: short stacking energy: -163.049 Base-Backbone interact. energy: -2.413 local terms energy: -204.916101 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -738.753672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.753672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753672 (E_RNA) where: Base-Base interactions energy: -413.786 where: short stacking energy: -156.978 Base-Backbone interact. energy: -3.087 local terms energy: -195.880538 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -40.360 flat angles C4'-P-C4' energy: -39.306 flat angles P-C4'-P energy: -30.570 tors. eta vs tors. theta energy: -41.462 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -748.734182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.734182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.934182 (E_RNA) where: Base-Base interactions energy: -410.541 where: short stacking energy: -156.484 Base-Backbone interact. energy: -2.485 local terms energy: -207.907910 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -41.405 flat angles P-C4'-P energy: -35.318 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -771.878476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.878476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.078476 (E_RNA) where: Base-Base interactions energy: -428.480 where: short stacking energy: -171.932 Base-Backbone interact. energy: -2.683 local terms energy: -212.916101 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -44.763 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -770.306378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.306378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.506378 (E_RNA) where: Base-Base interactions energy: -431.106 where: short stacking energy: -172.122 Base-Backbone interact. energy: -3.053 local terms energy: -208.347190 where: bonds (distance) C4'-P energy: -45.597 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -43.162 flat angles P-C4'-P energy: -34.370 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: -127.800 (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: 314 Temperature: 1.000000 Total energy: -769.114029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.114029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.114029 (E_RNA) where: Base-Base interactions energy: -430.107 where: short stacking energy: -171.871 Base-Backbone interact. energy: -3.563 local terms energy: -209.444146 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -758.197981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.197981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.397981 (E_RNA) where: Base-Base interactions energy: -419.081 where: short stacking energy: -161.134 Base-Backbone interact. energy: -2.891 local terms energy: -208.425656 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -38.768 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -761.073761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.073761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.473761 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -152.556 Base-Backbone interact. energy: -3.530 local terms energy: -212.835249 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -754.149788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.149788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.149788 (E_RNA) where: Base-Base interactions energy: -414.216 where: short stacking energy: -160.209 Base-Backbone interact. energy: -2.875 local terms energy: -211.058532 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -41.607 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -757.422833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.422833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.022833 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -162.375 Base-Backbone interact. energy: -2.756 local terms energy: -202.551071 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -41.522 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -43.843 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: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -749.031599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.031599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.031599 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -164.775 Base-Backbone interact. energy: -2.117 local terms energy: -209.062899 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -31.315 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -744.463079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.463079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.663079 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -157.735 Base-Backbone interact. energy: -3.659 local terms energy: -208.050011 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -42.756 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -43.925 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: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -745.974414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.974414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.174414 (E_RNA) where: Base-Base interactions energy: -414.655 where: short stacking energy: -157.239 Base-Backbone interact. energy: -3.011 local terms energy: -200.508502 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -37.973 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -771.847644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.847644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.047644 (E_RNA) where: Base-Base interactions energy: -423.602 where: short stacking energy: -165.926 Base-Backbone interact. energy: -2.686 local terms energy: -217.759788 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -47.108 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -761.021585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.021585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.221585 (E_RNA) where: Base-Base interactions energy: -412.960 where: short stacking energy: -160.365 Base-Backbone interact. energy: -3.272 local terms energy: -216.989549 where: bonds (distance) C4'-P energy: -46.286 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -49.394 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -766.507346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.507346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.707346 (E_RNA) where: Base-Base interactions energy: -424.677 where: short stacking energy: -167.131 Base-Backbone interact. energy: -2.944 local terms energy: -211.086291 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.104 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -759.822409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.822409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.822409 (E_RNA) where: Base-Base interactions energy: -418.530 where: short stacking energy: -164.740 Base-Backbone interact. energy: -3.534 local terms energy: -211.757877 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -42.700 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -751.067457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.067457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.267457 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -167.195 Base-Backbone interact. energy: -3.108 local terms energy: -201.701650 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -744.726531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.726531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.726531 (E_RNA) where: Base-Base interactions energy: -404.611 where: short stacking energy: -160.222 Base-Backbone interact. energy: -3.307 local terms energy: -210.808543 where: bonds (distance) C4'-P energy: -45.806 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -44.724 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -743.014481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.014481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.014481 (E_RNA) where: Base-Base interactions energy: -411.311 where: short stacking energy: -156.220 Base-Backbone interact. energy: -2.973 local terms energy: -202.730618 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -39.368 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -743.000195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.000195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.200195 (E_RNA) where: Base-Base interactions energy: -407.710 where: short stacking energy: -157.490 Base-Backbone interact. energy: -2.925 local terms energy: -204.565224 where: bonds (distance) C4'-P energy: -42.379 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: -127.800 (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: 315 Temperature: 1.300000 Total energy: -736.687480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.687480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.087480 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -152.670 Base-Backbone interact. energy: -3.142 local terms energy: -204.535254 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: -129.600 (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: 315 Temperature: 1.350000 Total energy: -738.729793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.729793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.129793 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.295 local terms energy: -205.166132 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -44.420 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: -129.600 (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: 316 Temperature: 0.900000 Total energy: -766.423568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.423568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.623568 (E_RNA) where: Base-Base interactions energy: -415.670 where: short stacking energy: -166.500 Base-Backbone interact. energy: -3.563 local terms energy: -219.390671 where: bonds (distance) C4'-P energy: -46.539 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -769.471293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.471293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.471293 (E_RNA) where: Base-Base interactions energy: -425.606 where: short stacking energy: -169.310 Base-Backbone interact. energy: -2.981 local terms energy: -214.884284 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -45.809 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -764.550750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.550750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.550750 (E_RNA) where: Base-Base interactions energy: -424.699 where: short stacking energy: -170.925 Base-Backbone interact. energy: -3.197 local terms energy: -210.654536 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -767.969342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.969342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.169342 (E_RNA) where: Base-Base interactions energy: -424.906 where: short stacking energy: -167.982 Base-Backbone interact. energy: -3.008 local terms energy: -212.255183 where: bonds (distance) C4'-P energy: -43.414 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -43.061 flat angles P-C4'-P energy: -32.533 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -757.781750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.781750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.381750 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -157.586 Base-Backbone interact. energy: -3.951 local terms energy: -210.372144 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -756.735330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.735330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.735330 (E_RNA) where: Base-Base interactions energy: -423.320 where: short stacking energy: -170.128 Base-Backbone interact. energy: -2.462 local terms energy: -204.953518 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -759.079446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.079446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.279446 (E_RNA) where: Base-Base interactions energy: -419.033 where: short stacking energy: -172.252 Base-Backbone interact. energy: -3.102 local terms energy: -209.144171 where: bonds (distance) C4'-P energy: -45.301 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -738.082395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.082395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.082395 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -160.822 Base-Backbone interact. energy: -2.857 local terms energy: -202.821242 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.587 flat angles C4'-P-C4' energy: -37.436 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -46.114 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -734.399857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.399857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.599857 (E_RNA) where: Base-Base interactions energy: -404.391 where: short stacking energy: -161.498 Base-Backbone interact. energy: -2.524 local terms energy: -199.684281 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -39.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -733.142652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.142652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.342652 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -150.684 Base-Backbone interact. energy: -3.244 local terms energy: -204.284282 where: bonds (distance) C4'-P energy: -45.932 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -39.511 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: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -764.240642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.240642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.440642 (E_RNA) where: Base-Base interactions energy: -422.202 where: short stacking energy: -168.229 Base-Backbone interact. energy: -3.201 local terms energy: -211.037823 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: -127.800 (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: 317 Temperature: 0.950000 Total energy: -773.524874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.524874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.724874 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -172.836 Base-Backbone interact. energy: -3.070 local terms energy: -216.319446 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -45.064 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: -127.800 (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: 317 Temperature: 1.000000 Total energy: -770.249218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.249218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.449218 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -167.307 Base-Backbone interact. energy: -3.567 local terms energy: -212.690055 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -49.746 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: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -763.378409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.378409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.978409 (E_RNA) where: Base-Base interactions energy: -414.730 where: short stacking energy: -162.585 Base-Backbone interact. energy: -3.085 local terms energy: -214.163623 where: bonds (distance) C4'-P energy: -47.470 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -41.282 flat angles P-C4'-P energy: -34.306 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: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -765.786279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.786279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.786279 (E_RNA) where: Base-Base interactions energy: -422.490 where: short stacking energy: -166.008 Base-Backbone interact. energy: -3.240 local terms energy: -214.055665 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -47.231 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -755.654942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.654942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.854942 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -162.977 Base-Backbone interact. energy: -2.988 local terms energy: -206.532111 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -747.271310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.271310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.271310 (E_RNA) where: Base-Base interactions energy: -409.682 where: short stacking energy: -165.476 Base-Backbone interact. energy: -4.093 local terms energy: -207.495967 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.168 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -753.157617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.157617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.357617 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -161.719 Base-Backbone interact. energy: -3.185 local terms energy: -211.821963 where: bonds (distance) C4'-P energy: -44.077 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -42.829 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -740.090964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.090964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.290964 (E_RNA) where: Base-Base interactions energy: -404.372 where: short stacking energy: -159.472 Base-Backbone interact. energy: -2.961 local terms energy: -204.958074 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -43.525 flat angles P-C4'-P energy: -30.774 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: -127.800 (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: 317 Temperature: 1.350000 Total energy: -739.646503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.646503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.646503 (E_RNA) where: Base-Base interactions energy: -401.957 where: short stacking energy: -162.497 Base-Backbone interact. energy: -3.009 local terms energy: -208.680060 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -42.827 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -769.845707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.845707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.045707 (E_RNA) where: Base-Base interactions energy: -425.151 where: short stacking energy: -172.641 Base-Backbone interact. energy: -3.199 local terms energy: -213.695643 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -34.777 tors. eta vs tors. theta energy: -48.357 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: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -759.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.395830 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -169.869 Base-Backbone interact. energy: -3.261 local terms energy: -208.312203 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -38.480 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -762.294232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.294232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.494232 (E_RNA) where: Base-Base interactions energy: -425.708 where: short stacking energy: -163.440 Base-Backbone interact. energy: -2.003 local terms energy: -206.783613 where: bonds (distance) C4'-P energy: -46.159 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -42.882 flat angles P-C4'-P energy: -33.049 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: -127.800 (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: 318 Temperature: 1.050000 Total energy: -766.430805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.430805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.630805 (E_RNA) where: Base-Base interactions energy: -419.165 where: short stacking energy: -164.547 Base-Backbone interact. energy: -3.520 local terms energy: -215.945746 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -765.257963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.257963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.257963 (E_RNA) where: Base-Base interactions energy: -423.373 where: short stacking energy: -164.219 Base-Backbone interact. energy: -3.018 local terms energy: -212.867163 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -39.620 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -760.339855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.339855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.539855 (E_RNA) where: Base-Base interactions energy: -423.025 where: short stacking energy: -165.928 Base-Backbone interact. energy: -3.457 local terms energy: -206.057930 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -743.653485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.653485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.653485 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -162.866 Base-Backbone interact. energy: -4.003 local terms energy: -200.104502 where: bonds (distance) C4'-P energy: -41.679 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -48.186 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: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -736.135010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.135010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.135010 (E_RNA) where: Base-Base interactions energy: -398.864 where: short stacking energy: -153.854 Base-Backbone interact. energy: -2.630 local terms energy: -208.641582 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -39.570 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -749.831111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.831111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.431111 (E_RNA) where: Base-Base interactions energy: -412.864 where: short stacking energy: -159.499 Base-Backbone interact. energy: -3.887 local terms energy: -201.680134 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -41.387 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: -131.400 (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: 318 Temperature: 1.350000 Total energy: -740.954502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.954502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.154502 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -160.062 Base-Backbone interact. energy: -3.135 local terms energy: -209.590887 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -45.624 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: -127.800 (S_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: 319 Temperature: 0.900000 Total energy: -769.701522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.701522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.701522 (E_RNA) where: Base-Base interactions energy: -425.003 where: short stacking energy: -170.406 Base-Backbone interact. energy: -3.495 local terms energy: -215.203681 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -763.870445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.870445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.070445 (E_RNA) where: Base-Base interactions energy: -425.645 where: short stacking energy: -169.086 Base-Backbone interact. energy: -2.884 local terms energy: -207.541725 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -45.523 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: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -759.790692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.790692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.790692 (E_RNA) where: Base-Base interactions energy: -421.532 where: short stacking energy: -170.531 Base-Backbone interact. energy: -3.244 local terms energy: -209.014852 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -757.685564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.685564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.285564 (E_RNA) where: Base-Base interactions energy: -416.348 where: short stacking energy: -159.228 Base-Backbone interact. energy: -3.871 local terms energy: -206.066003 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -40.448 flat angles P-C4'-P energy: -32.269 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: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -747.062878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.062878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.462878 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -161.343 Base-Backbone interact. energy: -0.228 local terms energy: -200.658044 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -40.969 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -44.775 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: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -756.708503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.708503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.708503 (E_RNA) where: Base-Base interactions energy: -418.954 where: short stacking energy: -164.438 Base-Backbone interact. energy: -3.000 local terms energy: -208.753909 where: bonds (distance) C4'-P energy: -45.603 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -41.759 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -46.488 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: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -759.477680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.477680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.677680 (E_RNA) where: Base-Base interactions energy: -418.715 where: short stacking energy: -163.733 Base-Backbone interact. energy: -2.917 local terms energy: -210.045102 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -28.646 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -752.463575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.463575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.663575 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -166.006 Base-Backbone interact. energy: -2.996 local terms energy: -202.462529 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -42.386 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -746.986597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.986597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.786597 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -162.265 Base-Backbone interact. energy: -2.590 local terms energy: -203.358156 where: bonds (distance) C4'-P energy: -42.387 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -743.885661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.885661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.085661 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -157.866 Base-Backbone interact. energy: -3.023 local terms energy: -208.776213 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -45.510 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -766.118247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.118247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.318247 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -157.173 Base-Backbone interact. energy: -2.924 local terms energy: -206.152344 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: -127.800 (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: 320 Temperature: 0.950000 Total energy: -758.463707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.463707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.463707 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -171.167 Base-Backbone interact. energy: -2.964 local terms energy: -208.152582 where: bonds (distance) C4'-P energy: -45.157 bonds (distance) P-C4' energy: -42.678 flat angles C4'-P-C4' energy: -41.810 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -760.596301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.596301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.196301 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -164.698 Base-Backbone interact. energy: -3.409 local terms energy: -212.516898 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -45.444 Dist. restrs. and SS energy: -131.400 (S_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: 320 Temperature: 1.050000 Total energy: -762.858432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.858432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.058432 (E_RNA) where: Base-Base interactions energy: -420.508 where: short stacking energy: -169.298 Base-Backbone interact. energy: -3.280 local terms energy: -211.270772 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -747.886237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.886237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.486237 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -160.330 Base-Backbone interact. energy: -2.648 local terms energy: -202.123303 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -39.982 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -45.952 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -763.435096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.435096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.635096 (E_RNA) where: Base-Base interactions energy: -423.810 where: short stacking energy: -167.392 Base-Backbone interact. energy: -2.573 local terms energy: -209.252523 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -755.573054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.573054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.773054 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -160.176 Base-Backbone interact. energy: -3.139 local terms energy: -215.826313 where: bonds (distance) C4'-P energy: -46.134 bonds (distance) P-C4' energy: -41.316 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -47.624 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: 320 Temperature: 1.250000 Total energy: -754.496425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.496425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.696425 (E_RNA) where: Base-Base interactions energy: -418.539 where: short stacking energy: -164.810 Base-Backbone interact. energy: -2.396 local terms energy: -205.761344 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -744.886998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.886998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.286998 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -155.095 Base-Backbone interact. energy: -3.535 local terms energy: -205.535560 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -46.379 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -742.262424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.262424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.662424 (E_RNA) where: Base-Base interactions energy: -402.948 where: short stacking energy: -158.390 Base-Backbone interact. energy: -3.177 local terms energy: -206.537713 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -29.038 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -762.768544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.768544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.368544 (E_RNA) where: Base-Base interactions energy: -422.772 where: short stacking energy: -168.999 Base-Backbone interact. energy: -2.993 local terms energy: -205.603462 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -42.974 flat angles C4'-P-C4' energy: -40.208 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -45.507 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: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -761.431955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.031955 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -158.275 Base-Backbone interact. energy: -3.037 local terms energy: -204.264113 where: bonds (distance) C4'-P energy: -43.572 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -38.366 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -46.984 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -751.500695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.500695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.700695 (E_RNA) where: Base-Base interactions energy: -408.163 where: short stacking energy: -166.152 Base-Backbone interact. energy: -3.392 local terms energy: -212.145335 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -41.586 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -764.852505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.852505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052505 (E_RNA) where: Base-Base interactions energy: -422.257 where: short stacking energy: -165.563 Base-Backbone interact. energy: -2.920 local terms energy: -211.875509 where: bonds (distance) C4'-P energy: -46.527 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -759.415601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.415601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.615601 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -170.379 Base-Backbone interact. energy: -3.335 local terms energy: -210.247422 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -43.472 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: -127.800 (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: 321 Temperature: 1.150000 Total energy: -765.106340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.106340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.106340 (E_RNA) where: Base-Base interactions energy: -426.966 where: short stacking energy: -170.183 Base-Backbone interact. energy: -3.122 local terms energy: -209.017679 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -751.233577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.233577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.433577 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -164.126 Base-Backbone interact. energy: -3.036 local terms energy: -203.928585 where: bonds (distance) C4'-P energy: -39.817 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -40.210 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -748.828312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.828312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.828312 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -164.937 Base-Backbone interact. energy: -2.976 local terms energy: -207.769465 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -743.915373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.915373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.915373 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -160.095 Base-Backbone interact. energy: -3.004 local terms energy: -209.539388 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -43.980 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -43.971 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -733.718937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.718937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.718937 (E_RNA) where: Base-Base interactions energy: -402.177 where: short stacking energy: -156.884 Base-Backbone interact. energy: -3.891 local terms energy: -201.650499 where: bonds (distance) C4'-P energy: -41.378 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -761.408071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.408071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.808071 (E_RNA) where: Base-Base interactions energy: -422.987 where: short stacking energy: -160.008 Base-Backbone interact. energy: -4.032 local terms energy: -204.788503 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -44.451 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -772.853093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.853093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.053093 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -168.156 Base-Backbone interact. energy: -2.994 local terms energy: -217.482249 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -43.516 flat angles P-C4'-P energy: -36.481 tors. eta vs tors. theta energy: -48.878 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -765.782871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.782871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.982871 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -166.342 Base-Backbone interact. energy: -3.019 local terms energy: -213.447023 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -35.145 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: -127.800 (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: 322 Temperature: 1.050000 Total energy: -756.049584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.049584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.249584 (E_RNA) where: Base-Base interactions energy: -411.306 where: short stacking energy: -163.457 Base-Backbone interact. energy: -2.957 local terms energy: -213.986793 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -32.701 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -764.379511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.379511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.579511 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -168.414 Base-Backbone interact. energy: -3.538 local terms energy: -212.967585 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: -127.800 (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: 322 Temperature: 1.150000 Total energy: -752.034430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.034430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.034430 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -162.827 Base-Backbone interact. energy: -2.827 local terms energy: -211.752794 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -43.860 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -48.246 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -763.207633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.207633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.807633 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -167.564 Base-Backbone interact. energy: -3.078 local terms energy: -212.849330 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -35.059 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: 322 Temperature: 1.250000 Total energy: -751.085766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.085766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.285766 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -160.855 Base-Backbone interact. energy: -3.239 local terms energy: -206.233841 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -39.989 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -43.792 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: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -749.231186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.231186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.831186 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -157.822 Base-Backbone interact. energy: -2.517 local terms energy: -199.017232 where: bonds (distance) C4'-P energy: -40.766 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -44.559 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -741.082683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.082683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.282683 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -160.253 Base-Backbone interact. energy: -4.289 local terms energy: -207.317548 where: bonds (distance) C4'-P energy: -35.689 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -34.995 tors. eta vs tors. theta energy: -48.844 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: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -765.016028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.016028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.616028 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -159.170 Base-Backbone interact. energy: -3.073 local terms energy: -210.630521 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -48.530 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: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -768.541674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.541674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.741674 (E_RNA) where: Base-Base interactions energy: -428.004 where: short stacking energy: -172.749 Base-Backbone interact. energy: -2.499 local terms energy: -210.238560 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.272 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -762.121838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.121838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.121838 (E_RNA) where: Base-Base interactions energy: -420.280 where: short stacking energy: -167.993 Base-Backbone interact. energy: -3.357 local terms energy: -212.484963 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -34.595 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -755.034547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.034547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.234547 (E_RNA) where: Base-Base interactions energy: -410.573 where: short stacking energy: -160.348 Base-Backbone interact. energy: -2.911 local terms energy: -213.750951 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -34.118 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: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -759.364647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.364647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.564647 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -167.351 Base-Backbone interact. energy: -2.936 local terms energy: -203.712729 where: bonds (distance) C4'-P energy: -41.145 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -41.308 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -763.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.647636 (E_RNA) where: Base-Base interactions energy: -426.691 where: short stacking energy: -166.707 Base-Backbone interact. energy: -2.712 local terms energy: -206.244449 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -43.545 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -33.371 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: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -747.721535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.721535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.721535 (E_RNA) where: Base-Base interactions energy: -414.240 where: short stacking energy: -157.137 Base-Backbone interact. energy: -3.059 local terms energy: -204.422730 where: bonds (distance) C4'-P energy: -41.955 bonds (distance) P-C4' energy: -40.897 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -737.985636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.985636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.185636 (E_RNA) where: Base-Base interactions energy: -401.864 where: short stacking energy: -157.794 Base-Backbone interact. energy: -3.032 local terms energy: -205.289346 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -38.653 flat angles P-C4'-P energy: -34.142 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -747.344994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.344994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.544994 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -156.906 Base-Backbone interact. energy: -2.970 local terms energy: -210.042902 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -45.316 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: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -741.164696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.164696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.564696 (E_RNA) where: Base-Base interactions energy: -411.394 where: short stacking energy: -160.550 Base-Backbone interact. energy: -2.956 local terms energy: -197.214156 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -40.160 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -44.653 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: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -765.449060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.449060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.049060 (E_RNA) where: Base-Base interactions energy: -415.790 where: short stacking energy: -162.701 Base-Backbone interact. energy: -3.118 local terms energy: -215.141028 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -32.898 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -766.585541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.585541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.785541 (E_RNA) where: Base-Base interactions energy: -425.356 where: short stacking energy: -169.127 Base-Backbone interact. energy: -3.166 local terms energy: -210.263684 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: -127.800 (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: 324 Temperature: 1.000000 Total energy: -763.681131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.681131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.881131 (E_RNA) where: Base-Base interactions energy: -416.048 where: short stacking energy: -167.626 Base-Backbone interact. energy: -3.085 local terms energy: -216.747762 where: bonds (distance) C4'-P energy: -48.377 bonds (distance) P-C4' energy: -42.259 flat angles C4'-P-C4' energy: -45.759 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -48.193 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: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -760.434486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.434486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.034486 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -160.274 Base-Backbone interact. energy: -3.327 local terms energy: -212.305845 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -34.347 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: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -756.429682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.429682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.029682 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -166.724 Base-Backbone interact. energy: -3.037 local terms energy: -201.355583 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -42.858 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -43.768 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -754.870507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.870507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.070507 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.710 local terms energy: -205.704567 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -33.320 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -749.275724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.275724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.275724 (E_RNA) where: Base-Base interactions energy: -412.744 where: short stacking energy: -158.964 Base-Backbone interact. energy: -2.494 local terms energy: -208.037507 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -34.702 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -749.975374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.975374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.375374 (E_RNA) where: Base-Base interactions energy: -411.901 where: short stacking energy: -158.586 Base-Backbone interact. energy: -2.934 local terms energy: -205.539745 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -39.401 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: -129.600 (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: 324 Temperature: 1.300000 Total energy: -748.545244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.545244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.945244 (E_RNA) where: Base-Base interactions energy: -416.465 where: short stacking energy: -159.202 Base-Backbone interact. energy: -3.175 local terms energy: -199.304717 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: -129.600 (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: 324 Temperature: 1.350000 Total energy: -753.451001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.451001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.651001 (E_RNA) where: Base-Base interactions energy: -420.260 where: short stacking energy: -157.629 Base-Backbone interact. energy: -3.382 local terms energy: -202.008588 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -40.494 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: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -762.920272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.920272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.520272 (E_RNA) where: Base-Base interactions energy: -412.701 where: short stacking energy: -162.802 Base-Backbone interact. energy: -3.105 local terms energy: -215.714783 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -41.734 flat angles P-C4'-P energy: -34.201 tors. eta vs tors. theta energy: -47.169 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -767.769046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.769046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.969046 (E_RNA) where: Base-Base interactions energy: -421.259 where: short stacking energy: -167.966 Base-Backbone interact. energy: -3.420 local terms energy: -215.289476 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -767.449249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.449249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.449249 (E_RNA) where: Base-Base interactions energy: -425.979 where: short stacking energy: -169.423 Base-Backbone interact. energy: -2.861 local terms energy: -212.609463 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.254 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -763.839484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.839484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.039484 (E_RNA) where: Base-Base interactions energy: -424.390 where: short stacking energy: -168.822 Base-Backbone interact. energy: -3.307 local terms energy: -208.343340 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -44.159 flat angles P-C4'-P energy: -27.859 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -754.575851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.575851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.575851 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -169.459 Base-Backbone interact. energy: -3.061 local terms energy: -208.837348 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -32.470 tors. eta vs tors. theta energy: -47.480 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -760.825926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.825926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.025926 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -161.544 Base-Backbone interact. energy: -3.044 local terms energy: -211.613799 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -745.723941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.723941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.923941 (E_RNA) where: Base-Base interactions energy: -409.604 where: short stacking energy: -161.860 Base-Backbone interact. energy: -3.071 local terms energy: -205.249109 where: bonds (distance) C4'-P energy: -46.137 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -29.711 tors. eta vs tors. theta energy: -46.258 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -751.980346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.980346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.980346 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -166.177 Base-Backbone interact. energy: -3.235 local terms energy: -209.356342 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -32.093 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -737.955405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.955405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.755405 (E_RNA) where: Base-Base interactions energy: -402.175 where: short stacking energy: -161.468 Base-Backbone interact. energy: -2.900 local terms energy: -208.680953 where: bonds (distance) C4'-P energy: -42.504 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -47.074 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -753.136760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.136760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.336760 (E_RNA) where: Base-Base interactions energy: -407.339 where: short stacking energy: -155.319 Base-Backbone interact. energy: -2.919 local terms energy: -215.079106 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -34.172 tors. eta vs tors. theta energy: -46.554 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: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -771.745766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.745766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.945766 (E_RNA) where: Base-Base interactions energy: -423.354 where: short stacking energy: -171.239 Base-Backbone interact. energy: -3.167 local terms energy: -217.424901 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.565 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -47.832 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -762.563994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.563994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.963994 (E_RNA) where: Base-Base interactions energy: -421.843 where: short stacking energy: -167.434 Base-Backbone interact. energy: -3.011 local terms energy: -208.110130 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -28.347 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -768.568639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.568639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.768639 (E_RNA) where: Base-Base interactions energy: -424.397 where: short stacking energy: -167.892 Base-Backbone interact. energy: -2.212 local terms energy: -214.159673 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -41.999 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -48.430 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: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -761.325550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.325550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.525550 (E_RNA) where: Base-Base interactions energy: -422.861 where: short stacking energy: -169.087 Base-Backbone interact. energy: -2.976 local terms energy: -207.689461 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -33.454 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: 326 Temperature: 1.100000 Total energy: -766.241922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.241922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.441922 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -165.986 Base-Backbone interact. energy: -3.010 local terms energy: -210.675921 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -42.701 flat angles P-C4'-P energy: -34.396 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: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -758.846578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.846578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.846578 (E_RNA) where: Base-Base interactions energy: -417.927 where: short stacking energy: -167.385 Base-Backbone interact. energy: -4.305 local terms energy: -210.613914 where: bonds (distance) C4'-P energy: -46.266 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -41.507 flat angles P-C4'-P energy: -34.245 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: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -747.354545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.354545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.554545 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -164.967 Base-Backbone interact. energy: -1.545 local terms energy: -205.741510 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -45.269 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -746.142473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.142473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.942473 (E_RNA) where: Base-Base interactions energy: -413.059 where: short stacking energy: -156.273 Base-Backbone interact. energy: -2.499 local terms energy: -197.383890 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -41.651 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: 3 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -755.149061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.149061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.549061 (E_RNA) where: Base-Base interactions energy: -408.387 where: short stacking energy: -157.953 Base-Backbone interact. energy: -4.103 local terms energy: -213.059052 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -740.138907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.138907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.338907 (E_RNA) where: Base-Base interactions energy: -401.809 where: short stacking energy: -159.144 Base-Backbone interact. energy: -3.321 local terms energy: -207.209801 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -765.872387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.872387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.072387 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -168.911 Base-Backbone interact. energy: -3.971 local terms energy: -213.694278 where: bonds (distance) C4'-P energy: -46.503 bonds (distance) P-C4' energy: -42.380 flat angles C4'-P-C4' energy: -44.328 flat angles P-C4'-P energy: -35.651 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: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -759.982835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.982835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.782835 (E_RNA) where: Base-Base interactions energy: -416.434 where: short stacking energy: -164.429 Base-Backbone interact. energy: -3.748 local terms energy: -206.600911 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -37.840 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -46.692 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: 3, replica: 10 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -768.866855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.866855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.666855 (E_RNA) where: Base-Base interactions energy: -425.959 where: short stacking energy: -168.939 Base-Backbone interact. energy: -3.013 local terms energy: -206.694756 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -42.259 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -43.117 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: 4, replica: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -760.031422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.031422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.231422 (E_RNA) where: Base-Base interactions energy: -415.731 where: short stacking energy: -164.315 Base-Backbone interact. energy: -1.640 local terms energy: -214.860987 where: bonds (distance) C4'-P energy: -42.808 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -45.877 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: 5, replica: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -763.166431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.166431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.366431 (E_RNA) where: Base-Base interactions energy: -420.613 where: short stacking energy: -161.408 Base-Backbone interact. energy: -3.037 local terms energy: -211.716401 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -31.745 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -765.952100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.952100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.152100 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -165.726 Base-Backbone interact. energy: -3.055 local terms energy: -215.418439 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -750.971859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.971859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.171859 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -162.312 Base-Backbone interact. energy: -2.945 local terms energy: -204.738703 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -42.922 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -31.321 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -749.495420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.495420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.095420 (E_RNA) where: Base-Base interactions energy: -404.823 where: short stacking energy: -158.911 Base-Backbone interact. energy: -2.993 local terms energy: -210.279761 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -43.245 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -47.132 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: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -741.868924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.868924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.268924 (E_RNA) where: Base-Base interactions energy: -405.640 where: short stacking energy: -159.795 Base-Backbone interact. energy: -2.957 local terms energy: -203.672199 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -42.167 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -45.810 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -739.818601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.818601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.818601 (E_RNA) where: Base-Base interactions energy: -409.175 where: short stacking energy: -156.958 Base-Backbone interact. energy: -2.988 local terms energy: -201.655160 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -767.537996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.537996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.537996 (E_RNA) where: Base-Base interactions energy: -425.542 where: short stacking energy: -157.560 Base-Backbone interact. energy: -2.978 local terms energy: -213.017793 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.355 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -770.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.751246 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -171.633 Base-Backbone interact. energy: -3.174 local terms energy: -213.154808 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -35.506 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: -127.800 (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: 328 Temperature: 1.000000 Total energy: -757.735919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.735919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.935919 (E_RNA) where: Base-Base interactions energy: -412.089 where: short stacking energy: -161.910 Base-Backbone interact. energy: -2.951 local terms energy: -214.895891 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -46.962 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: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -758.954690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.954690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.354690 (E_RNA) where: Base-Base interactions energy: -418.026 where: short stacking energy: -168.874 Base-Backbone interact. energy: -1.309 local terms energy: -210.019572 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -42.814 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -47.194 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: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -758.090688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.090688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.290688 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -163.763 Base-Backbone interact. energy: -2.559 local terms energy: -212.241561 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: -127.800 (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: 328 Temperature: 1.150000 Total energy: -763.608798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.608798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.808798 (E_RNA) where: Base-Base interactions energy: -421.337 where: short stacking energy: -166.123 Base-Backbone interact. energy: -3.430 local terms energy: -211.042648 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -46.296 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: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -743.784342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.784342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.784342 (E_RNA) where: Base-Base interactions energy: -412.538 where: short stacking energy: -158.598 Base-Backbone interact. energy: -3.015 local terms energy: -202.231327 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -40.301 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -753.079136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.079136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.279136 (E_RNA) where: Base-Base interactions energy: -413.185 where: short stacking energy: -169.551 Base-Backbone interact. energy: -3.109 local terms energy: -208.985743 where: bonds (distance) C4'-P energy: -47.906 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -41.124 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -46.925 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: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -744.333571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.333571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.333571 (E_RNA) where: Base-Base interactions energy: -407.234 where: short stacking energy: -164.470 Base-Backbone interact. energy: -3.917 local terms energy: -207.182133 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -30.753 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -749.462641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.462641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.662641 (E_RNA) where: Base-Base interactions energy: -411.818 where: short stacking energy: -162.664 Base-Backbone interact. energy: -3.728 local terms energy: -206.116417 where: bonds (distance) C4'-P energy: -39.782 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -34.617 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -773.937341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.937341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.337341 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -165.572 Base-Backbone interact. energy: -2.916 local terms energy: -214.997489 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -773.549297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.549297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.749297 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -170.534 Base-Backbone interact. energy: -3.452 local terms energy: -214.587520 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -764.805350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.805350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.005350 (E_RNA) where: Base-Base interactions energy: -424.071 where: short stacking energy: -171.983 Base-Backbone interact. energy: -3.174 local terms energy: -209.759754 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -40.651 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -46.233 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: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -767.151360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.151360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.351360 (E_RNA) where: Base-Base interactions energy: -422.706 where: short stacking energy: -167.517 Base-Backbone interact. energy: -3.868 local terms energy: -212.777039 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -43.355 flat angles C4'-P-C4' energy: -42.591 flat angles P-C4'-P energy: -34.259 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -768.842184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.842184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.642184 (E_RNA) where: Base-Base interactions energy: -416.839 where: short stacking energy: -167.086 Base-Backbone interact. energy: -3.102 local terms energy: -215.700476 where: bonds (distance) C4'-P energy: -44.284 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -45.426 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -758.561328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.561328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.561328 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -164.379 Base-Backbone interact. energy: -3.359 local terms energy: -208.963852 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -30.995 tors. eta vs tors. theta energy: -47.051 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -755.870118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.870118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.470118 (E_RNA) where: Base-Base interactions energy: -413.136 where: short stacking energy: -161.250 Base-Backbone interact. energy: -2.952 local terms energy: -208.381151 where: bonds (distance) C4'-P energy: -45.910 bonds (distance) P-C4' energy: -39.242 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -32.406 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: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -760.007889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.007889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.607889 (E_RNA) where: Base-Base interactions energy: -408.399 where: short stacking energy: -160.438 Base-Backbone interact. energy: -4.481 local terms energy: -215.728110 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -43.396 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -49.446 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: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -749.187556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.187556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.387556 (E_RNA) where: Base-Base interactions energy: -416.441 where: short stacking energy: -159.310 Base-Backbone interact. energy: -3.003 local terms energy: -201.943796 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -38.552 flat angles P-C4'-P energy: -34.220 tors. eta vs tors. theta energy: -44.366 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -747.882458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.882458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.082458 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -166.546 Base-Backbone interact. energy: -2.725 local terms energy: -210.971913 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -769.498515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.498515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.698515 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -168.559 Base-Backbone interact. energy: -2.926 local terms energy: -213.954468 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -772.267005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.267005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.267005 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -163.202 Base-Backbone interact. energy: -3.560 local terms energy: -212.032805 where: bonds (distance) C4'-P energy: -46.692 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -43.614 flat angles P-C4'-P energy: -35.579 tors. eta vs tors. theta energy: -46.213 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: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -765.315257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.315257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.515257 (E_RNA) where: Base-Base interactions energy: -419.767 where: short stacking energy: -169.347 Base-Backbone interact. energy: -3.760 local terms energy: -213.987954 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -34.521 tors. eta vs tors. theta energy: -47.289 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -766.968691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.968691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.168691 (E_RNA) where: Base-Base interactions energy: -425.862 where: short stacking energy: -168.757 Base-Backbone interact. energy: -3.235 local terms energy: -210.071786 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -760.137791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.137791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.737791 (E_RNA) where: Base-Base interactions energy: -411.326 where: short stacking energy: -157.359 Base-Backbone interact. energy: -4.014 local terms energy: -213.397623 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: -131.400 (S_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: -748.545610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.545610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.745610 (E_RNA) where: Base-Base interactions energy: -405.925 where: short stacking energy: -163.996 Base-Backbone interact. energy: -2.886 local terms energy: -211.934956 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -39.740 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -763.115214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.115214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.315214 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -166.734 Base-Backbone interact. energy: -3.121 local terms energy: -209.405820 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -42.454 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -744.397664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.397664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.597664 (E_RNA) where: Base-Base interactions energy: -408.660 where: short stacking energy: -160.717 Base-Backbone interact. energy: -3.046 local terms energy: -204.891956 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -42.421 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -43.429 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -751.609090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.609090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.809090 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -162.781 Base-Backbone interact. energy: -3.063 local terms energy: -203.439920 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -44.066 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -29.716 tors. eta vs tors. theta energy: -43.025 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -741.795336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.795336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.995336 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -162.280 Base-Backbone interact. energy: -3.159 local terms energy: -209.304658 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -31.061 tors. eta vs tors. theta energy: -49.112 Dist. restrs. and SS energy: -127.800 (S_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: 331 Temperature: 0.900000 Total energy: -773.201028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.201028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.401028 (E_RNA) where: Base-Base interactions energy: -427.125 where: short stacking energy: -168.033 Base-Backbone interact. energy: -3.036 local terms energy: -215.239687 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -35.968 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -766.855404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.855404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.255404 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -162.827 Base-Backbone interact. energy: -2.987 local terms energy: -209.414147 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -32.290 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: -129.600 (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: 331 Temperature: 1.000000 Total energy: -756.790783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.790783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.990783 (E_RNA) where: Base-Base interactions energy: -415.491 where: short stacking energy: -164.302 Base-Backbone interact. energy: -3.165 local terms energy: -210.335437 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -764.591243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.591243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.991243 (E_RNA) where: Base-Base interactions energy: -418.374 where: short stacking energy: -159.826 Base-Backbone interact. energy: -4.413 local terms energy: -212.203831 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -44.626 Dist. restrs. and SS energy: -129.600 (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: 331 Temperature: 1.100000 Total energy: -764.561491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.561491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.761491 (E_RNA) where: Base-Base interactions energy: -421.772 where: short stacking energy: -167.679 Base-Backbone interact. energy: -3.259 local terms energy: -211.730629 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -49.335 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: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -760.756965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.756965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.956965 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -170.342 Base-Backbone interact. energy: -4.501 local terms energy: -205.880960 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -41.857 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -48.861 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -750.235877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.235877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.435877 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -162.816 Base-Backbone interact. energy: -1.721 local terms energy: -211.093389 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -754.562712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.562712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.562712 (E_RNA) where: Base-Base interactions energy: -413.777 where: short stacking energy: -162.831 Base-Backbone interact. energy: -3.936 local terms energy: -210.849908 where: bonds (distance) C4'-P energy: -42.706 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -44.580 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -750.790792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.790792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.390792 (E_RNA) where: Base-Base interactions energy: -413.863 where: short stacking energy: -163.358 Base-Backbone interact. energy: -2.974 local terms energy: -202.553497 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -747.360431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.360431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.960431 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -164.733 Base-Backbone interact. energy: -3.419 local terms energy: -204.048592 where: bonds (distance) C4'-P energy: -44.555 bonds (distance) P-C4' energy: -37.433 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -31.773 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -771.922572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.922572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.922572 (E_RNA) where: Base-Base interactions energy: -426.845 where: short stacking energy: -166.567 Base-Backbone interact. energy: -2.825 local terms energy: -216.253329 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -34.704 tors. eta vs tors. theta energy: -45.471 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -770.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.010008 (E_RNA) where: Base-Base interactions energy: -427.048 where: short stacking energy: -168.844 Base-Backbone interact. energy: -2.977 local terms energy: -212.985002 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -764.206071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.206071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.806071 (E_RNA) where: Base-Base interactions energy: -415.351 where: short stacking energy: -159.624 Base-Backbone interact. energy: -2.633 local terms energy: -214.822178 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -47.947 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -760.433116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.433116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.633116 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -166.623 Base-Backbone interact. energy: -1.494 local terms energy: -210.304855 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -39.900 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -758.468714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.468714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.668714 (E_RNA) where: Base-Base interactions energy: -409.587 where: short stacking energy: -169.658 Base-Backbone interact. energy: -3.241 local terms energy: -217.840885 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -45.411 flat angles P-C4'-P energy: -33.105 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -762.191692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.191692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.391692 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -164.642 Base-Backbone interact. energy: -3.361 local terms energy: -212.304700 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -47.549 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: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -750.393082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.393082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.993082 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -159.697 Base-Backbone interact. energy: -2.673 local terms energy: -210.576251 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.696 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -45.628 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: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -756.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.682109 (E_RNA) where: Base-Base interactions energy: -415.738 where: short stacking energy: -168.033 Base-Backbone interact. energy: -3.079 local terms energy: -209.865399 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -33.020 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: -127.800 (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: 332 Temperature: 1.300000 Total energy: -739.733461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.733461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.333461 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -158.140 Base-Backbone interact. energy: -2.886 local terms energy: -203.905989 where: bonds (distance) C4'-P energy: -48.199 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -30.026 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: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -743.409962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.409962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.409962 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -160.750 Base-Backbone interact. energy: -4.045 local terms energy: -206.882473 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -34.766 tors. eta vs tors. theta energy: -46.155 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -775.324742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.324742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.724742 (E_RNA) where: Base-Base interactions energy: -426.775 where: short stacking energy: -164.192 Base-Backbone interact. energy: -2.954 local terms energy: -215.994862 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -42.378 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: -129.600 (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: 333 Temperature: 0.950000 Total energy: -765.562783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.562783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.762783 (E_RNA) where: Base-Base interactions energy: -420.644 where: short stacking energy: -160.219 Base-Backbone interact. energy: -3.204 local terms energy: -213.914987 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -34.294 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -767.577571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.577571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.777571 (E_RNA) where: Base-Base interactions energy: -425.693 where: short stacking energy: -169.745 Base-Backbone interact. energy: -2.451 local terms energy: -211.633508 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -44.428 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: -127.800 (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: 333 Temperature: 1.050000 Total energy: -754.536221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.536221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.736221 (E_RNA) where: Base-Base interactions energy: -411.979 where: short stacking energy: -159.949 Base-Backbone interact. energy: -2.954 local terms energy: -211.803621 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -39.965 flat angles P-C4'-P energy: -30.714 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -737.920958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.920958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.120958 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -161.563 Base-Backbone interact. energy: -3.459 local terms energy: -211.921449 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -751.609741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.609741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.609741 (E_RNA) where: Base-Base interactions energy: -418.975 where: short stacking energy: -167.438 Base-Backbone interact. energy: -2.236 local terms energy: -204.398602 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -40.423 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -758.383302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.383302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.583302 (E_RNA) where: Base-Base interactions energy: -422.879 where: short stacking energy: -168.596 Base-Backbone interact. energy: -3.092 local terms energy: -204.612814 where: bonds (distance) C4'-P energy: -46.925 bonds (distance) P-C4' energy: -38.458 flat angles C4'-P-C4' energy: -41.656 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -736.307748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.307748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.307748 (E_RNA) where: Base-Base interactions energy: -408.462 where: short stacking energy: -162.564 Base-Backbone interact. energy: -3.010 local terms energy: -198.835659 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -27.602 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: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -747.183377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.183377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.383377 (E_RNA) where: Base-Base interactions energy: -412.761 where: short stacking energy: -163.290 Base-Backbone interact. energy: -2.927 local terms energy: -203.695665 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -39.799 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -127.800 (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: 333 Temperature: 1.350000 Total energy: -729.945903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.945903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.945903 (E_RNA) where: Base-Base interactions energy: -399.072 where: short stacking energy: -155.410 Base-Backbone interact. energy: -2.912 local terms energy: -201.960989 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -43.071 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -771.349277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.349277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.549277 (E_RNA) where: Base-Base interactions energy: -424.164 where: short stacking energy: -165.810 Base-Backbone interact. energy: -2.443 local terms energy: -216.942156 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -35.428 tors. eta vs tors. theta energy: -47.085 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: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -771.594394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.594394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.794394 (E_RNA) where: Base-Base interactions energy: -426.504 where: short stacking energy: -168.507 Base-Backbone interact. energy: -3.016 local terms energy: -214.274565 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -34.631 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -766.415051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.415051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.615051 (E_RNA) where: Base-Base interactions energy: -418.397 where: short stacking energy: -165.125 Base-Backbone interact. energy: -2.948 local terms energy: -217.270047 where: bonds (distance) C4'-P energy: -46.465 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: -127.800 (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: 334 Temperature: 1.050000 Total energy: -756.162429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.162429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.762429 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -162.605 Base-Backbone interact. energy: -4.538 local terms energy: -207.064143 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -43.435 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -752.793048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.793048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.393048 (E_RNA) where: Base-Base interactions energy: -412.583 where: short stacking energy: -151.463 Base-Backbone interact. energy: -3.086 local terms energy: -205.724093 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -752.571338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.571338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.571338 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -161.923 Base-Backbone interact. energy: -3.274 local terms energy: -209.162231 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -32.508 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -766.064327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.064327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.264327 (E_RNA) where: Base-Base interactions energy: -420.694 where: short stacking energy: -162.214 Base-Backbone interact. energy: -3.265 local terms energy: -214.305130 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -49.341 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: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -750.766427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.766427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.966427 (E_RNA) where: Base-Base interactions energy: -414.887 where: short stacking energy: -163.234 Base-Backbone interact. energy: -2.308 local terms energy: -205.771578 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -46.012 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: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -753.511640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.511640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.911640 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -158.781 Base-Backbone interact. energy: -2.988 local terms energy: -207.388590 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -43.386 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: 334 Temperature: 1.350000 Total energy: -729.584015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.584015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.784015 (E_RNA) where: Base-Base interactions energy: -398.831 where: short stacking energy: -155.795 Base-Backbone interact. energy: -3.082 local terms energy: -199.871435 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -30.765 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: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -771.435798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.435798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.835798 (E_RNA) where: Base-Base interactions energy: -432.958 where: short stacking energy: -166.096 Base-Backbone interact. energy: -2.971 local terms energy: -205.907451 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -42.499 flat angles P-C4'-P energy: -33.965 tors. eta vs tors. theta energy: -42.862 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: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -774.619366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.619366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.819366 (E_RNA) where: Base-Base interactions energy: -431.425 where: short stacking energy: -170.994 Base-Backbone interact. energy: -2.961 local terms energy: -212.433365 where: bonds (distance) C4'-P energy: -46.101 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -43.896 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -46.000 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: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -768.996724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.996724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.996724 (E_RNA) where: Base-Base interactions energy: -427.510 where: short stacking energy: -168.470 Base-Backbone interact. energy: -3.005 local terms energy: -212.481531 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -761.115436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.115436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.715436 (E_RNA) where: Base-Base interactions energy: -423.420 where: short stacking energy: -162.368 Base-Backbone interact. energy: -3.111 local terms energy: -203.184218 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -32.244 tors. eta vs tors. theta energy: -46.152 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -752.345419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.345419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.945419 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -159.134 Base-Backbone interact. energy: -3.238 local terms energy: -205.754777 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -39.162 flat angles P-C4'-P energy: -33.393 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -752.910587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.910587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.910587 (E_RNA) where: Base-Base interactions energy: -422.255 where: short stacking energy: -165.325 Base-Backbone interact. energy: -1.144 local terms energy: -203.511741 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -758.978447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.978447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.978447 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -165.038 Base-Backbone interact. energy: -3.007 local terms energy: -211.142896 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -31.397 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -743.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.398793 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -162.711 Base-Backbone interact. energy: -3.051 local terms energy: -205.011206 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -38.484 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -33.362 tors. eta vs tors. theta energy: -47.315 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: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -742.185012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.185012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.385012 (E_RNA) where: Base-Base interactions energy: -401.238 where: short stacking energy: -162.422 Base-Backbone interact. energy: -2.530 local terms energy: -210.617606 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -40.293 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -47.891 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: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -739.727261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.727261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527261 (E_RNA) where: Base-Base interactions energy: -410.447 where: short stacking energy: -154.789 Base-Backbone interact. energy: -3.276 local terms energy: -201.804123 where: bonds (distance) C4'-P energy: -45.037 bonds (distance) P-C4' energy: -39.337 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -32.638 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: -124.200 (S_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: 336 Temperature: 0.900000 Total energy: -774.892307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.892307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.092307 (E_RNA) where: Base-Base interactions energy: -427.405 where: short stacking energy: -170.371 Base-Backbone interact. energy: -2.912 local terms energy: -216.775708 where: bonds (distance) C4'-P energy: -46.473 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -46.662 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -766.693284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.693284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.093284 (E_RNA) where: Base-Base interactions energy: -421.457 where: short stacking energy: -159.649 Base-Backbone interact. energy: -2.941 local terms energy: -212.694944 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.272 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: -129.600 (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: 336 Temperature: 1.000000 Total energy: -770.776156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.776156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.976156 (E_RNA) where: Base-Base interactions energy: -427.195 where: short stacking energy: -171.448 Base-Backbone interact. energy: -2.932 local terms energy: -212.849364 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -44.760 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: -127.800 (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: 336 Temperature: 1.050000 Total energy: -757.440761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.440761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.040761 (E_RNA) where: Base-Base interactions energy: -408.266 where: short stacking energy: -158.504 Base-Backbone interact. energy: -3.978 local terms energy: -213.796632 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -35.112 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: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -755.682442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.682442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.682442 (E_RNA) where: Base-Base interactions energy: -420.929 where: short stacking energy: -168.288 Base-Backbone interact. energy: -2.498 local terms energy: -206.255130 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -33.547 tors. eta vs tors. theta energy: -48.385 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: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -748.935807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.935807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.935807 (E_RNA) where: Base-Base interactions energy: -411.532 where: short stacking energy: -161.475 Base-Backbone interact. energy: -2.927 local terms energy: -208.476147 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -45.222 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -43.474 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -752.387202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.387202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.587202 (E_RNA) where: Base-Base interactions energy: -416.682 where: short stacking energy: -161.284 Base-Backbone interact. energy: -2.971 local terms energy: -204.934278 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -33.218 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -754.459316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.459316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.459316 (E_RNA) where: Base-Base interactions energy: -406.664 where: short stacking energy: -167.186 Base-Backbone interact. energy: -3.338 local terms energy: -218.457434 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -755.346049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.346049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.546049 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -163.268 Base-Backbone interact. energy: -2.936 local terms energy: -210.995788 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -741.179663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.179663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.579663 (E_RNA) where: Base-Base interactions energy: -410.426 where: short stacking energy: -155.048 Base-Backbone interact. energy: -2.916 local terms energy: -198.237181 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -36.125 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: -129.600 (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: 337 Temperature: 0.900000 Total energy: -762.965190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.965190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.165190 (E_RNA) where: Base-Base interactions energy: -423.012 where: short stacking energy: -167.769 Base-Backbone interact. energy: -3.912 local terms energy: -208.240972 where: bonds (distance) C4'-P energy: -44.507 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -33.046 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -765.593711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.593711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.193711 (E_RNA) where: Base-Base interactions energy: -418.251 where: short stacking energy: -167.448 Base-Backbone interact. energy: -2.904 local terms energy: -213.038393 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -761.125484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.125484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.725484 (E_RNA) where: Base-Base interactions energy: -416.683 where: short stacking energy: -161.500 Base-Backbone interact. energy: -3.009 local terms energy: -210.033447 where: bonds (distance) C4'-P energy: -45.861 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -44.363 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -758.305277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.305277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.505277 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -164.867 Base-Backbone interact. energy: -3.833 local terms energy: -208.840016 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -39.241 flat angles P-C4'-P energy: -34.347 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -757.944350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.944350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.544350 (E_RNA) where: Base-Base interactions energy: -413.307 where: short stacking energy: -160.857 Base-Backbone interact. energy: -4.450 local terms energy: -208.787479 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -42.437 flat angles P-C4'-P energy: -32.611 tors. eta vs tors. theta energy: -45.971 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: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -745.438801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.438801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.838801 (E_RNA) where: Base-Base interactions energy: -413.580 where: short stacking energy: -159.898 Base-Backbone interact. energy: -2.936 local terms energy: -199.322219 where: bonds (distance) C4'-P energy: -42.014 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -39.075 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -44.548 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: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -754.186944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.186944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.386944 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -156.878 Base-Backbone interact. energy: -2.987 local terms energy: -215.408330 where: bonds (distance) C4'-P energy: -45.226 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -44.566 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -127.800 (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: 337 Temperature: 1.250000 Total energy: -756.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.107231 (E_RNA) where: Base-Base interactions energy: -415.034 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.609 local terms energy: -209.464107 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -32.193 tors. eta vs tors. theta energy: -46.046 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: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -745.969701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.969701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.169701 (E_RNA) where: Base-Base interactions energy: -411.844 where: short stacking energy: -164.096 Base-Backbone interact. energy: -3.007 local terms energy: -203.319373 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -42.961 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -746.249028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.249028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.449028 (E_RNA) where: Base-Base interactions energy: -408.441 where: short stacking energy: -157.687 Base-Backbone interact. energy: -2.973 local terms energy: -207.034438 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -43.589 flat angles P-C4'-P energy: -32.377 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -764.303566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.303566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.903566 (E_RNA) where: Base-Base interactions energy: -420.806 where: short stacking energy: -166.898 Base-Backbone interact. energy: -2.958 local terms energy: -209.139532 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -42.061 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: -131.400 (S_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: 338 Temperature: 0.950000 Total energy: -769.825812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.825812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.825812 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -168.116 Base-Backbone interact. energy: -3.946 local terms energy: -216.100998 where: bonds (distance) C4'-P energy: -45.827 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -44.091 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -762.758098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.758098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.358098 (E_RNA) where: Base-Base interactions energy: -414.407 where: short stacking energy: -159.960 Base-Backbone interact. energy: -2.993 local terms energy: -213.957639 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -43.239 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -753.592024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.592024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.192024 (E_RNA) where: Base-Base interactions energy: -410.711 where: short stacking energy: -164.048 Base-Backbone interact. energy: -1.352 local terms energy: -210.129432 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -40.711 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -48.529 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: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -756.719769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.719769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.919769 (E_RNA) where: Base-Base interactions energy: -413.623 where: short stacking energy: -161.790 Base-Backbone interact. energy: -2.723 local terms energy: -212.573901 where: bonds (distance) C4'-P energy: -45.649 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -35.690 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -750.182079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.182079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.782079 (E_RNA) where: Base-Base interactions energy: -409.007 where: short stacking energy: -159.945 Base-Backbone interact. energy: -3.007 local terms energy: -206.767318 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -39.847 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -46.350 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -750.416713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.416713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.416713 (E_RNA) where: Base-Base interactions energy: -416.658 where: short stacking energy: -168.218 Base-Backbone interact. energy: -2.564 local terms energy: -205.194274 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -41.816 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -745.229093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.229093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.229093 (E_RNA) where: Base-Base interactions energy: -406.455 where: short stacking energy: -160.066 Base-Backbone interact. energy: -3.665 local terms energy: -209.109285 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -43.869 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -32.633 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -750.497578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.497578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.697578 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -157.811 Base-Backbone interact. energy: -3.348 local terms energy: -205.341005 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -33.296 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -749.743289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.743289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.143289 (E_RNA) where: Base-Base interactions energy: -412.727 where: short stacking energy: -168.489 Base-Backbone interact. energy: -3.010 local terms energy: -204.405418 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -40.689 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: -129.600 (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: 339 Temperature: 0.900000 Total energy: -767.797526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.797526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.997526 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -169.612 Base-Backbone interact. energy: -3.171 local terms energy: -216.173801 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -46.872 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -763.496673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.496673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.296673 (E_RNA) where: Base-Base interactions energy: -420.432 where: short stacking energy: -157.258 Base-Backbone interact. energy: -2.502 local terms energy: -207.362912 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -45.432 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: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -767.058181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.058181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.258181 (E_RNA) where: Base-Base interactions energy: -423.202 where: short stacking energy: -167.796 Base-Backbone interact. energy: -2.813 local terms energy: -213.243287 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -47.172 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: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -760.422162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.422162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.022162 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -163.787 Base-Backbone interact. energy: -2.451 local terms energy: -214.163663 where: bonds (distance) C4'-P energy: -44.417 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.687 flat angles P-C4'-P energy: -35.575 tors. eta vs tors. theta energy: -45.831 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -743.893454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.893454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.693454 (E_RNA) where: Base-Base interactions energy: -404.327 where: short stacking energy: -158.293 Base-Backbone interact. energy: -3.015 local terms energy: -212.351228 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -44.021 flat angles C4'-P-C4' energy: -43.550 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -43.854 Dist. restrs. and SS energy: -124.200 (S_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: -758.760025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.760025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.960025 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -169.779 Base-Backbone interact. energy: -3.051 local terms energy: -207.718276 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -32.355 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -748.469122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.469122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.669122 (E_RNA) where: Base-Base interactions energy: -411.480 where: short stacking energy: -161.698 Base-Backbone interact. energy: -3.139 local terms energy: -206.049784 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -41.601 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -47.374 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -763.602895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.602895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.802895 (E_RNA) where: Base-Base interactions energy: -419.992 where: short stacking energy: -166.490 Base-Backbone interact. energy: -3.224 local terms energy: -212.587093 where: bonds (distance) C4'-P energy: -43.072 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -44.488 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -46.185 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -744.096487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.096487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.696487 (E_RNA) where: Base-Base interactions energy: -405.696 where: short stacking energy: -155.778 Base-Backbone interact. energy: -2.949 local terms energy: -204.052004 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -41.437 flat angles C4'-P-C4' energy: -45.445 flat angles P-C4'-P energy: -31.068 tors. eta vs tors. theta energy: -43.288 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -739.377856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.377856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.377856 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -161.963 Base-Backbone interact. energy: -3.057 local terms energy: -207.383569 where: bonds (distance) C4'-P energy: -46.013 bonds (distance) P-C4' energy: -42.697 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -763.880935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.880935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.280935 (E_RNA) where: Base-Base interactions energy: -419.668 where: short stacking energy: -165.352 Base-Backbone interact. energy: -1.370 local terms energy: -213.243132 where: bonds (distance) C4'-P energy: -43.455 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: -129.600 (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: 340 Temperature: 0.950000 Total energy: -769.812561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.812561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.012561 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -168.362 Base-Backbone interact. energy: -2.921 local terms energy: -215.628602 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -760.465172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.465172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.065172 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -167.253 Base-Backbone interact. energy: -2.928 local terms energy: -213.336262 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -46.727 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: 340 Temperature: 1.050000 Total energy: -764.900207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.900207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.100207 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -165.765 Base-Backbone interact. energy: -3.004 local terms energy: -211.688420 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -42.010 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -761.744465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.744465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.944465 (E_RNA) where: Base-Base interactions energy: -427.955 where: short stacking energy: -170.668 Base-Backbone interact. energy: -1.693 local terms energy: -204.296030 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -46.025 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: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -757.866020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.866020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.066020 (E_RNA) where: Base-Base interactions energy: -425.288 where: short stacking energy: -167.959 Base-Backbone interact. energy: -3.027 local terms energy: -201.751394 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -42.972 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -46.709 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -761.568890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.568890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.768890 (E_RNA) where: Base-Base interactions energy: -418.332 where: short stacking energy: -163.665 Base-Backbone interact. energy: -3.015 local terms energy: -212.421433 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -33.731 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -736.329755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.329755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.929755 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -154.707 Base-Backbone interact. energy: -3.907 local terms energy: -206.531195 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -33.322 tors. eta vs tors. theta energy: -45.376 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -749.461123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.461123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.661123 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -162.358 Base-Backbone interact. energy: -2.375 local terms energy: -205.414362 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -45.779 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -745.201713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.201713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401713 (E_RNA) where: Base-Base interactions energy: -406.917 where: short stacking energy: -158.565 Base-Backbone interact. energy: -3.041 local terms energy: -207.443790 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -41.275 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -47.210 Dist. restrs. and SS energy: -127.800 (S_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: -770.783333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.783333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.983333 (E_RNA) where: Base-Base interactions energy: -422.977 where: short stacking energy: -160.320 Base-Backbone interact. energy: -3.071 local terms energy: -216.935702 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.038 flat angles P-C4'-P energy: -34.987 tors. eta vs tors. theta energy: -45.173 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -770.271817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.271817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.471817 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -170.128 Base-Backbone interact. energy: -3.615 local terms energy: -212.115162 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -31.915 tors. eta vs tors. theta energy: -48.178 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: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -764.949345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.949345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.349345 (E_RNA) where: Base-Base interactions energy: -419.463 where: short stacking energy: -169.177 Base-Backbone interact. energy: -2.927 local terms energy: -212.959645 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -46.137 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: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -769.467219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.467219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.667219 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -162.750 Base-Backbone interact. energy: -2.984 local terms energy: -214.450982 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -33.400 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: -127.800 (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: -756.798402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.798402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.998402 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -168.175 Base-Backbone interact. energy: -1.781 local terms energy: -210.596496 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -41.695 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -48.465 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: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -760.565324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.565324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.765324 (E_RNA) where: Base-Base interactions energy: -419.049 where: short stacking energy: -161.888 Base-Backbone interact. energy: -0.989 local terms energy: -212.726640 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: -127.800 (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: 341 Temperature: 1.200000 Total energy: -755.306635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.306635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.506635 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -166.952 Base-Backbone interact. energy: -2.996 local terms energy: -204.913724 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -38.398 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -740.950303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.950303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.150303 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -152.983 Base-Backbone interact. energy: -2.937 local terms energy: -202.988788 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -44.793 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: 341 Temperature: 1.300000 Total energy: -749.468988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.468988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.468988 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -165.347 Base-Backbone interact. energy: -2.996 local terms energy: -204.882755 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.874 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -751.116661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.116661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.516661 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -161.330 Base-Backbone interact. energy: -3.630 local terms energy: -211.584156 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -40.880 flat angles P-C4'-P energy: -35.425 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -768.472953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.472953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.872953 (E_RNA) where: Base-Base interactions energy: -423.542 where: short stacking energy: -160.610 Base-Backbone interact. energy: -2.047 local terms energy: -213.283454 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -43.316 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: -129.600 (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: 342 Temperature: 0.950000 Total energy: -769.004307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.004307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.204307 (E_RNA) where: Base-Base interactions energy: -425.591 where: short stacking energy: -167.070 Base-Backbone interact. energy: -2.936 local terms energy: -212.676560 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -42.555 flat angles C4'-P-C4' energy: -42.001 flat angles P-C4'-P energy: -35.032 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: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -761.493107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.493107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.493107 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -163.305 Base-Backbone interact. energy: -3.819 local terms energy: -210.486446 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -758.478730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.478730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.878730 (E_RNA) where: Base-Base interactions energy: -415.889 where: short stacking energy: -164.189 Base-Backbone interact. energy: -3.350 local terms energy: -209.639373 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -44.058 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: -129.600 (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: 342 Temperature: 1.100000 Total energy: -762.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.915885 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -165.344 Base-Backbone interact. energy: -2.288 local terms energy: -209.911465 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -736.738617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.738617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.738617 (E_RNA) where: Base-Base interactions energy: -398.373 where: short stacking energy: -155.830 Base-Backbone interact. energy: -3.596 local terms energy: -208.769768 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -43.433 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -732.797160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.797160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.997160 (E_RNA) where: Base-Base interactions energy: -392.468 where: short stacking energy: -155.130 Base-Backbone interact. energy: -2.933 local terms energy: -209.595650 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -35.639 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: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -751.185007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.185007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.385007 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -162.238 Base-Backbone interact. energy: -2.934 local terms energy: -209.853167 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -45.343 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: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -751.083646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.083646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.483646 (E_RNA) where: Base-Base interactions energy: -410.389 where: short stacking energy: -162.124 Base-Backbone interact. energy: -2.961 local terms energy: -208.132915 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -44.601 flat angles P-C4'-P energy: -31.088 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: -129.600 (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: 342 Temperature: 1.350000 Total energy: -747.822766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.822766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.422766 (E_RNA) where: Base-Base interactions energy: -407.690 where: short stacking energy: -156.493 Base-Backbone interact. energy: -4.089 local terms energy: -204.644419 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -31.491 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: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -772.892036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.892036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.092036 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -168.290 Base-Backbone interact. energy: -2.919 local terms energy: -215.147946 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -35.090 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -759.157699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.157699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.357699 (E_RNA) where: Base-Base interactions energy: -419.847 where: short stacking energy: -160.916 Base-Backbone interact. energy: -4.320 local terms energy: -207.190817 where: bonds (distance) C4'-P energy: -43.406 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -45.309 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -763.839692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.839692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.039692 (E_RNA) where: Base-Base interactions energy: -423.121 where: short stacking energy: -165.858 Base-Backbone interact. energy: -3.555 local terms energy: -209.363722 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -33.087 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -761.555973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.555973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.755973 (E_RNA) where: Base-Base interactions energy: -423.943 where: short stacking energy: -160.620 Base-Backbone interact. energy: -2.254 local terms energy: -207.559219 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -29.323 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -765.562528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.562528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.762528 (E_RNA) where: Base-Base interactions energy: -420.972 where: short stacking energy: -166.134 Base-Backbone interact. energy: -2.897 local terms energy: -213.893626 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -42.403 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -48.647 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -753.802888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.802888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.002888 (E_RNA) where: Base-Base interactions energy: -410.671 where: short stacking energy: -161.850 Base-Backbone interact. energy: -3.201 local terms energy: -212.130825 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -41.932 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -46.565 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -749.920468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.920468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.320468 (E_RNA) where: Base-Base interactions energy: -413.209 where: short stacking energy: -160.760 Base-Backbone interact. energy: -2.983 local terms energy: -204.128092 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -33.155 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: -129.600 (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: 343 Temperature: 1.250000 Total energy: -755.362983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.362983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.562983 (E_RNA) where: Base-Base interactions energy: -414.551 where: short stacking energy: -167.792 Base-Backbone interact. energy: -3.390 local terms energy: -209.622719 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -43.742 flat angles C4'-P-C4' energy: -39.518 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -46.886 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -756.857750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.857750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.457750 (E_RNA) where: Base-Base interactions energy: -411.484 where: short stacking energy: -161.911 Base-Backbone interact. energy: -3.030 local terms energy: -210.943884 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -41.977 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -34.620 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: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -753.159362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.159362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.359362 (E_RNA) where: Base-Base interactions energy: -412.494 where: short stacking energy: -171.613 Base-Backbone interact. energy: -2.976 local terms energy: -209.889924 where: bonds (distance) C4'-P energy: -40.583 bonds (distance) P-C4' energy: -40.767 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -769.880744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.880744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.080744 (E_RNA) where: Base-Base interactions energy: -425.209 where: short stacking energy: -164.721 Base-Backbone interact. energy: -2.707 local terms energy: -214.164194 where: bonds (distance) C4'-P energy: -46.100 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -41.589 flat angles P-C4'-P energy: -34.339 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -775.889497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.889497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.089497 (E_RNA) where: Base-Base interactions energy: -426.713 where: short stacking energy: -168.659 Base-Backbone interact. energy: -2.275 local terms energy: -219.102022 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -44.585 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -47.728 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -772.438014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.438014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.638014 (E_RNA) where: Base-Base interactions energy: -429.407 where: short stacking energy: -173.581 Base-Backbone interact. energy: -2.791 local terms energy: -212.440260 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -42.028 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -766.808989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.808989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.008989 (E_RNA) where: Base-Base interactions energy: -423.102 where: short stacking energy: -166.611 Base-Backbone interact. energy: -3.702 local terms energy: -212.205718 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -30.649 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: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -759.608694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.608694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.608694 (E_RNA) where: Base-Base interactions energy: -416.958 where: short stacking energy: -164.980 Base-Backbone interact. energy: -3.022 local terms energy: -213.627935 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -43.997 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -45.807 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -749.735836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.735836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.935836 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -156.088 Base-Backbone interact. energy: -2.969 local terms energy: -205.064227 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: -127.800 (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: 344 Temperature: 1.200000 Total energy: -752.295271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.295271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.295271 (E_RNA) where: Base-Base interactions energy: -417.234 where: short stacking energy: -164.420 Base-Backbone interact. energy: -2.854 local terms energy: -206.206861 where: bonds (distance) C4'-P energy: -44.230 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -34.688 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -741.814136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.814136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414136 (E_RNA) where: Base-Base interactions energy: -402.147 where: short stacking energy: -157.863 Base-Backbone interact. energy: -3.080 local terms energy: -205.186396 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -40.961 flat angles C4'-P-C4' energy: -43.719 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -735.216191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.216191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.216191 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -158.209 Base-Backbone interact. energy: -4.590 local terms energy: -202.570259 where: bonds (distance) C4'-P energy: -44.201 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -736.465774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.465774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.665774 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -160.272 Base-Backbone interact. energy: -2.450 local terms energy: -199.591627 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -33.051 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: -127.800 (S_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: 345 Temperature: 0.900000 Total energy: -774.726240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.726240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.926240 (E_RNA) where: Base-Base interactions energy: -430.361 where: short stacking energy: -171.246 Base-Backbone interact. energy: -3.024 local terms energy: -213.540654 where: bonds (distance) C4'-P energy: -46.477 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -42.281 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -771.611258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.611258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.811258 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -171.081 Base-Backbone interact. energy: -3.455 local terms energy: -212.034261 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -43.358 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -46.860 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -758.407277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.407277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.607277 (E_RNA) where: Base-Base interactions energy: -415.922 where: short stacking energy: -166.580 Base-Backbone interact. energy: -4.124 local terms energy: -210.561809 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -42.140 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -769.196551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.196551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.396551 (E_RNA) where: Base-Base interactions energy: -425.618 where: short stacking energy: -168.031 Base-Backbone interact. energy: -3.581 local terms energy: -212.197794 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -127.800 (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: 345 Temperature: 1.100000 Total energy: -762.932864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.132864 (E_RNA) where: Base-Base interactions energy: -420.776 where: short stacking energy: -166.368 Base-Backbone interact. energy: -2.993 local terms energy: -211.363828 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -755.454069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.454069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.654069 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -167.830 Base-Backbone interact. energy: -4.113 local terms energy: -207.216215 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -49.319 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: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -751.262429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.262429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.462429 (E_RNA) where: Base-Base interactions energy: -415.019 where: short stacking energy: -161.090 Base-Backbone interact. energy: -3.224 local terms energy: -205.219127 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -44.070 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -44.069 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: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -750.770767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.770767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.370767 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -163.097 Base-Backbone interact. energy: -3.264 local terms energy: -207.028454 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -755.171614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.171614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.371614 (E_RNA) where: Base-Base interactions energy: -419.138 where: short stacking energy: -162.695 Base-Backbone interact. energy: -2.160 local terms energy: -206.072805 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -45.563 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: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -755.734558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.734558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.934558 (E_RNA) where: Base-Base interactions energy: -418.110 where: short stacking energy: -162.921 Base-Backbone interact. energy: -2.892 local terms energy: -206.933225 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -32.513 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -764.137809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.137809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.337809 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -163.750 Base-Backbone interact. energy: -3.174 local terms energy: -210.935448 where: bonds (distance) C4'-P energy: -46.454 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -43.837 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -771.451882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.451882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.451882 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -169.547 Base-Backbone interact. energy: -1.978 local terms energy: -215.551002 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -47.123 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -766.672260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.672260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.072260 (E_RNA) where: Base-Base interactions energy: -419.102 where: short stacking energy: -163.838 Base-Backbone interact. energy: -2.954 local terms energy: -215.015768 where: bonds (distance) C4'-P energy: -43.716 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -43.455 flat angles P-C4'-P energy: -35.216 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: -129.600 (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: 346 Temperature: 1.050000 Total energy: -768.733196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.733196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.933196 (E_RNA) where: Base-Base interactions energy: -425.499 where: short stacking energy: -168.966 Base-Backbone interact. energy: -2.312 local terms energy: -213.122166 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -758.841503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.841503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.641503 (E_RNA) where: Base-Base interactions energy: -417.764 where: short stacking energy: -166.935 Base-Backbone interact. energy: -3.144 local terms energy: -213.733480 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -40.702 flat angles P-C4'-P energy: -31.518 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -762.192378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.192378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.392378 (E_RNA) where: Base-Base interactions energy: -418.802 where: short stacking energy: -160.898 Base-Backbone interact. energy: -3.295 local terms energy: -212.295311 where: bonds (distance) C4'-P energy: -44.640 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -43.608 flat angles P-C4'-P energy: -31.342 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -744.595442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.595442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.795442 (E_RNA) where: Base-Base interactions energy: -416.049 where: short stacking energy: -169.048 Base-Backbone interact. energy: -1.716 local terms energy: -199.030014 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -36.539 flat angles P-C4'-P energy: -28.399 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: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -750.567101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.567101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.767101 (E_RNA) where: Base-Base interactions energy: -407.540 where: short stacking energy: -157.398 Base-Backbone interact. energy: -2.974 local terms energy: -212.253192 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -34.691 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -743.873622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.873622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.073622 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -157.016 Base-Backbone interact. energy: -2.984 local terms energy: -201.829862 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -41.045 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: -127.800 (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: 346 Temperature: 1.350000 Total energy: -743.660075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.660075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.660075 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -152.622 Base-Backbone interact. energy: -3.043 local terms energy: -204.264985 where: bonds (distance) C4'-P energy: -45.545 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -43.638 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -774.954600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.954600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.154600 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -171.012 Base-Backbone interact. energy: -3.340 local terms energy: -212.347641 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -48.113 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -770.595300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.595300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.995300 (E_RNA) where: Base-Base interactions energy: -424.411 where: short stacking energy: -162.558 Base-Backbone interact. energy: -2.953 local terms energy: -213.631683 where: bonds (distance) C4'-P energy: -47.327 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: -129.600 (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: 347 Temperature: 1.000000 Total energy: -764.337374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.337374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.937374 (E_RNA) where: Base-Base interactions energy: -424.937 where: short stacking energy: -171.012 Base-Backbone interact. energy: -1.007 local terms energy: -206.992841 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -44.872 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: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -767.252364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.252364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.452364 (E_RNA) where: Base-Base interactions energy: -425.421 where: short stacking energy: -167.268 Base-Backbone interact. energy: -1.530 local terms energy: -212.501266 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -48.188 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -759.763873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.763873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.963873 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -163.231 Base-Backbone interact. energy: -3.150 local terms energy: -206.669184 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -42.006 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -749.219757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.219757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.619757 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -159.735 Base-Backbone interact. energy: -3.081 local terms energy: -209.022050 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -44.170 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -756.693203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.693203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.493203 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -158.837 Base-Backbone interact. energy: -3.006 local terms energy: -210.045444 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -32.242 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -740.202495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.202495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.602495 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -153.537 Base-Backbone interact. energy: -3.079 local terms energy: -206.203207 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -32.708 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: -129.600 (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: 347 Temperature: 1.300000 Total energy: -741.068486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.068486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.268486 (E_RNA) where: Base-Base interactions energy: -407.363 where: short stacking energy: -160.124 Base-Backbone interact. energy: -2.953 local terms energy: -202.952955 where: bonds (distance) C4'-P energy: -44.961 bonds (distance) P-C4' energy: -39.699 flat angles C4'-P-C4' energy: -41.861 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -742.282618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.282618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.882618 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -153.337 Base-Backbone interact. energy: -3.128 local terms energy: -202.782533 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -46.029 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -769.394684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.394684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.594684 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -170.137 Base-Backbone interact. energy: -3.085 local terms energy: -211.827881 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -33.711 tors. eta vs tors. theta energy: -46.000 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -767.799317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.799317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.799317 (E_RNA) where: Base-Base interactions energy: -423.849 where: short stacking energy: -162.940 Base-Backbone interact. energy: -3.884 local terms energy: -214.065878 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -766.160228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.160228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.360228 (E_RNA) where: Base-Base interactions energy: -420.690 where: short stacking energy: -166.832 Base-Backbone interact. energy: -3.644 local terms energy: -214.026157 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -43.960 flat angles P-C4'-P energy: -36.080 tors. eta vs tors. theta energy: -45.342 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -755.429190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.429190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.629190 (E_RNA) where: Base-Base interactions energy: -418.201 where: short stacking energy: -165.877 Base-Backbone interact. energy: -3.150 local terms energy: -206.278462 where: bonds (distance) C4'-P energy: -46.444 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -755.588954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.588954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.788954 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -163.292 Base-Backbone interact. energy: -3.217 local terms energy: -214.601377 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -746.783776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.783776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.383776 (E_RNA) where: Base-Base interactions energy: -407.451 where: short stacking energy: -157.561 Base-Backbone interact. energy: -2.406 local terms energy: -205.526714 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -34.956 tors. eta vs tors. theta energy: -44.704 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: 7, replica: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -754.280607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.280607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.480607 (E_RNA) where: Base-Base interactions energy: -413.161 where: short stacking energy: -159.301 Base-Backbone interact. energy: -3.040 local terms energy: -210.279196 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -45.674 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -754.850821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.850821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.050821 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -165.452 Base-Backbone interact. energy: -2.574 local terms energy: -200.722067 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: -127.800 (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: 348 Temperature: 1.300000 Total energy: -745.747732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.747732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.947732 (E_RNA) where: Base-Base interactions energy: -411.208 where: short stacking energy: -161.891 Base-Backbone interact. energy: -3.453 local terms energy: -203.286429 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -746.117819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.117819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.317819 (E_RNA) where: Base-Base interactions energy: -411.988 where: short stacking energy: -160.417 Base-Backbone interact. energy: -3.736 local terms energy: -202.594255 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -42.136 flat angles P-C4'-P energy: -27.576 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: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -773.017818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.017818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.217818 (E_RNA) where: Base-Base interactions energy: -424.175 where: short stacking energy: -167.142 Base-Backbone interact. energy: -3.057 local terms energy: -217.985042 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -44.586 flat angles P-C4'-P energy: -34.907 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -769.192525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.192525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.792525 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -162.567 Base-Backbone interact. energy: -5.904 local terms energy: -209.681617 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -33.973 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: -131.400 (S_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: -759.758206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.758206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.158206 (E_RNA) where: Base-Base interactions energy: -416.329 where: short stacking energy: -163.922 Base-Backbone interact. energy: -3.157 local terms energy: -210.672152 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -39.651 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -46.439 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: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -761.458252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.458252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.658252 (E_RNA) where: Base-Base interactions energy: -419.807 where: short stacking energy: -168.251 Base-Backbone interact. energy: -3.100 local terms energy: -210.751057 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -47.961 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: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -771.012609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.012609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.212609 (E_RNA) where: Base-Base interactions energy: -424.927 where: short stacking energy: -168.744 Base-Backbone interact. energy: -3.110 local terms energy: -215.176068 where: bonds (distance) C4'-P energy: -46.056 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -32.064 tors. eta vs tors. theta energy: -49.187 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -750.870243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.870243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.870243 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -161.446 Base-Backbone interact. energy: -3.979 local terms energy: -207.109904 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -40.943 flat angles P-C4'-P energy: -33.648 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -731.863426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.863426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263426 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -152.294 Base-Backbone interact. energy: -3.276 local terms energy: -203.557797 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -44.530 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -44.040 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -746.540216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.540216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.740216 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -161.456 Base-Backbone interact. energy: -3.118 local terms energy: -207.308918 where: bonds (distance) C4'-P energy: -42.813 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -42.147 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: -127.800 (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: 349 Temperature: 1.300000 Total energy: -733.263301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.263301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.263301 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -153.640 Base-Backbone interact. energy: -2.955 local terms energy: -196.402330 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -40.936 flat angles P-C4'-P energy: -30.528 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -749.285540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.285540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.685540 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -161.379 Base-Backbone interact. energy: -3.081 local terms energy: -205.550297 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -31.401 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -129.600 (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: 350 Temperature: 0.900000 Total energy: -773.074875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.074875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.674875 (E_RNA) where: Base-Base interactions energy: -425.298 where: short stacking energy: -163.552 Base-Backbone interact. energy: -3.138 local terms energy: -213.239737 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -32.783 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -768.336571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.336571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.536571 (E_RNA) where: Base-Base interactions energy: -422.854 where: short stacking energy: -171.710 Base-Backbone interact. energy: -2.935 local terms energy: -214.747473 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -44.357 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: -127.800 (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: 350 Temperature: 1.000000 Total energy: -762.082509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.082509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.282509 (E_RNA) where: Base-Base interactions energy: -420.088 where: short stacking energy: -168.276 Base-Backbone interact. energy: -3.020 local terms energy: -211.173837 where: bonds (distance) C4'-P energy: -46.031 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -46.914 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -758.425003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.625003 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -166.009 Base-Backbone interact. energy: -2.227 local terms energy: -212.657038 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -44.401 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -758.937666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.937666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.937666 (E_RNA) where: Base-Base interactions energy: -424.668 where: short stacking energy: -166.554 Base-Backbone interact. energy: -3.064 local terms energy: -205.205884 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -30.243 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -742.443252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.443252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.443252 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -156.696 Base-Backbone interact. energy: -2.839 local terms energy: -207.072436 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -40.902 flat angles C4'-P-C4' energy: -43.412 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -753.561231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.561231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.161231 (E_RNA) where: Base-Base interactions energy: -409.777 where: short stacking energy: -163.732 Base-Backbone interact. energy: -3.114 local terms energy: -209.271162 where: bonds (distance) C4'-P energy: -44.870 bonds (distance) P-C4' energy: -43.720 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -45.334 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -751.857632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.857632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.057632 (E_RNA) where: Base-Base interactions energy: -413.903 where: short stacking energy: -162.251 Base-Backbone interact. energy: -3.142 local terms energy: -207.011930 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -29.105 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -737.304515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.304515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704515 (E_RNA) where: Base-Base interactions energy: -398.524 where: short stacking energy: -157.053 Base-Backbone interact. energy: -2.991 local terms energy: -206.188783 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -43.412 flat angles C4'-P-C4' energy: -40.198 flat angles P-C4'-P energy: -28.367 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -745.970282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.970282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.970282 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -160.916 Base-Backbone interact. energy: -3.034 local terms energy: -210.184309 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.943 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -47.758 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -767.426548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.426548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.026548 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -164.539 Base-Backbone interact. energy: -3.310 local terms energy: -215.571125 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -42.496 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -45.708 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -773.086251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.086251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.286251 (E_RNA) where: Base-Base interactions energy: -427.455 where: short stacking energy: -168.557 Base-Backbone interact. energy: -3.527 local terms energy: -214.303742 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -761.407060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.407060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.607060 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -167.715 Base-Backbone interact. energy: -2.935 local terms energy: -209.853402 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -42.265 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -45.025 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -759.080051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.080051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.480051 (E_RNA) where: Base-Base interactions energy: -422.135 where: short stacking energy: -172.098 Base-Backbone interact. energy: -0.939 local terms energy: -206.405988 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -40.779 flat angles P-C4'-P energy: -31.380 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: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -753.087100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.087100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.287100 (E_RNA) where: Base-Base interactions energy: -420.888 where: short stacking energy: -166.704 Base-Backbone interact. energy: -2.383 local terms energy: -202.015728 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -40.724 flat angles C4'-P-C4' energy: -39.801 flat angles P-C4'-P energy: -33.099 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -756.310743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.310743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.510743 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -157.358 Base-Backbone interact. energy: -3.009 local terms energy: -215.304206 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -761.508564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.508564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.508564 (E_RNA) where: Base-Base interactions energy: -422.207 where: short stacking energy: -170.749 Base-Backbone interact. energy: -3.225 local terms energy: -210.076217 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -42.179 flat angles C4'-P-C4' energy: -44.642 flat angles P-C4'-P energy: -31.938 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: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -749.888166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.888166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.888166 (E_RNA) where: Base-Base interactions energy: -409.895 where: short stacking energy: -164.903 Base-Backbone interact. energy: -3.327 local terms energy: -210.665897 where: bonds (distance) C4'-P energy: -46.258 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -30.955 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -758.278166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.278166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.478166 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -165.988 Base-Backbone interact. energy: -2.494 local terms energy: -208.021424 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -40.521 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -34.971 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: -127.800 (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: 351 Temperature: 1.350000 Total energy: -740.434006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.434006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.234006 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -164.590 Base-Backbone interact. energy: -3.287 local terms energy: -205.257626 where: bonds (distance) C4'-P energy: -42.152 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -42.710 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -46.564 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -770.015511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.015511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.215511 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -169.495 Base-Backbone interact. energy: -3.013 local terms energy: -213.938944 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -45.448 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -47.574 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -769.371057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.371057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.971057 (E_RNA) where: Base-Base interactions energy: -424.233 where: short stacking energy: -169.751 Base-Backbone interact. energy: -2.885 local terms energy: -210.853436 where: bonds (distance) C4'-P energy: -46.610 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -44.228 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -766.069296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.069296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.269296 (E_RNA) where: Base-Base interactions energy: -427.847 where: short stacking energy: -169.614 Base-Backbone interact. energy: -3.534 local terms energy: -206.888455 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -33.252 tors. eta vs tors. theta energy: -45.550 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: 4, replica: 6 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -765.721384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.721384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.321384 (E_RNA) where: Base-Base interactions energy: -417.563 where: short stacking energy: -168.823 Base-Backbone interact. energy: -2.905 local terms energy: -213.852995 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -34.562 tors. eta vs tors. theta energy: -47.732 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -764.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.984836 (E_RNA) where: Base-Base interactions energy: -422.904 where: short stacking energy: -170.733 Base-Backbone interact. energy: -2.930 local terms energy: -211.150066 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -43.208 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -745.819929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.819929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.819929 (E_RNA) where: Base-Base interactions energy: -407.538 where: short stacking energy: -157.199 Base-Backbone interact. energy: -2.963 local terms energy: -209.319356 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -42.599 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -753.097078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.097078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.297078 (E_RNA) where: Base-Base interactions energy: -411.131 where: short stacking energy: -161.916 Base-Backbone interact. energy: -3.592 local terms energy: -210.573937 where: bonds (distance) C4'-P energy: -40.297 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -34.885 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: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -750.471992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.471992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.671992 (E_RNA) where: Base-Base interactions energy: -415.209 where: short stacking energy: -166.536 Base-Backbone interact. energy: -2.960 local terms energy: -204.503251 where: bonds (distance) C4'-P energy: -44.253 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -41.318 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -48.273 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -749.595822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.595822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.795822 (E_RNA) where: Base-Base interactions energy: -413.221 where: short stacking energy: -161.482 Base-Backbone interact. energy: -3.139 local terms energy: -205.435656 where: bonds (distance) C4'-P energy: -47.023 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -41.188 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -735.236800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.236800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.036800 (E_RNA) where: Base-Base interactions energy: -405.889 where: short stacking energy: -156.403 Base-Backbone interact. energy: -3.988 local terms energy: -201.160402 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.978 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -764.555164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.555164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.755164 (E_RNA) where: Base-Base interactions energy: -424.396 where: short stacking energy: -170.305 Base-Backbone interact. energy: -2.955 local terms energy: -209.404237 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -43.511 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -47.328 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: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -763.667590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.667590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.467590 (E_RNA) where: Base-Base interactions energy: -418.205 where: short stacking energy: -160.177 Base-Backbone interact. energy: -2.957 local terms energy: -209.305652 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -42.908 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -48.540 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -769.061867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.061867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.261867 (E_RNA) where: Base-Base interactions energy: -424.111 where: short stacking energy: -166.008 Base-Backbone interact. energy: -3.332 local terms energy: -213.818494 where: bonds (distance) C4'-P energy: -44.624 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -34.724 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -760.293334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.293334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.493334 (E_RNA) where: Base-Base interactions energy: -418.462 where: short stacking energy: -167.243 Base-Backbone interact. energy: -2.879 local terms energy: -211.152720 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: -127.800 (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: 353 Temperature: 1.100000 Total energy: -759.797207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.797207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.997207 (E_RNA) where: Base-Base interactions energy: -416.709 where: short stacking energy: -165.948 Base-Backbone interact. energy: -3.251 local terms energy: -212.037097 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -746.787159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.787159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.987159 (E_RNA) where: Base-Base interactions energy: -402.120 where: short stacking energy: -159.258 Base-Backbone interact. energy: -2.265 local terms energy: -214.601485 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: -127.800 (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: 353 Temperature: 1.200000 Total energy: -748.554096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.554096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.754096 (E_RNA) where: Base-Base interactions energy: -415.109 where: short stacking energy: -159.549 Base-Backbone interact. energy: -4.453 local terms energy: -201.192152 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -40.385 flat angles C4'-P-C4' energy: -42.062 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -750.250881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.250881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.250881 (E_RNA) where: Base-Base interactions energy: -417.589 where: short stacking energy: -165.139 Base-Backbone interact. energy: -2.884 local terms energy: -203.777349 where: bonds (distance) C4'-P energy: -38.919 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -46.119 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -745.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.362751 (E_RNA) where: Base-Base interactions energy: -409.285 where: short stacking energy: -156.847 Base-Backbone interact. energy: -2.954 local terms energy: -205.123172 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -38.800 flat angles P-C4'-P energy: -33.429 tors. eta vs tors. theta energy: -45.378 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -730.865802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.865802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.665802 (E_RNA) where: Base-Base interactions energy: -405.287 where: short stacking energy: -156.562 Base-Backbone interact. energy: -2.886 local terms energy: -198.492482 where: bonds (distance) C4'-P energy: -43.021 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -31.475 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -766.938469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.938469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.138469 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -160.901 Base-Backbone interact. energy: -3.030 local terms energy: -216.351943 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -46.664 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: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -772.678862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.678862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.878862 (E_RNA) where: Base-Base interactions energy: -426.066 where: short stacking energy: -169.565 Base-Backbone interact. energy: -2.083 local terms energy: -216.729726 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -43.278 flat angles C4'-P-C4' energy: -43.723 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -48.707 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -765.141333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.141333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.341333 (E_RNA) where: Base-Base interactions energy: -421.493 where: short stacking energy: -166.822 Base-Backbone interact. energy: -3.418 local terms energy: -212.429865 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -46.810 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -757.446636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.446636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.646636 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -166.211 Base-Backbone interact. energy: -2.136 local terms energy: -203.773801 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -39.633 flat angles P-C4'-P energy: -30.258 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -747.427111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.427111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.627111 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -159.391 Base-Backbone interact. energy: -1.071 local terms energy: -209.842503 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -43.843 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -47.907 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: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -742.036028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.036028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236028 (E_RNA) where: Base-Base interactions energy: -406.447 where: short stacking energy: -159.644 Base-Backbone interact. energy: -2.379 local terms energy: -205.409270 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -42.165 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -43.354 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: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -755.624859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.624859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.824859 (E_RNA) where: Base-Base interactions energy: -412.904 where: short stacking energy: -159.933 Base-Backbone interact. energy: -2.925 local terms energy: -211.995901 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -31.450 tors. eta vs tors. theta energy: -47.278 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: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -747.709534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.709534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.909534 (E_RNA) where: Base-Base interactions energy: -409.126 where: short stacking energy: -152.661 Base-Backbone interact. energy: -3.007 local terms energy: -207.776240 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -43.604 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: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -737.463294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.463294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.863294 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -156.717 Base-Backbone interact. energy: -3.587 local terms energy: -205.034166 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: -129.600 (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: 354 Temperature: 1.350000 Total energy: -738.029890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.029890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.029890 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -154.051 Base-Backbone interact. energy: -3.255 local terms energy: -205.915228 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -771.453425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.453425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.053425 (E_RNA) where: Base-Base interactions energy: -423.409 where: short stacking energy: -166.072 Base-Backbone interact. energy: -2.946 local terms energy: -213.698845 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -42.497 flat angles P-C4'-P energy: -34.765 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: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -768.536762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.536762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.736762 (E_RNA) where: Base-Base interactions energy: -423.164 where: short stacking energy: -167.328 Base-Backbone interact. energy: -2.950 local terms energy: -214.622291 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -44.106 flat angles P-C4'-P energy: -32.248 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: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -768.635144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.635144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.835144 (E_RNA) where: Base-Base interactions energy: -428.883 where: short stacking energy: -170.104 Base-Backbone interact. energy: -3.940 local terms energy: -208.012031 where: bonds (distance) C4'-P energy: -44.589 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -47.207 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: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -750.860382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.860382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.460382 (E_RNA) where: Base-Base interactions energy: -417.431 where: short stacking energy: -158.705 Base-Backbone interact. energy: 0.520 local terms energy: -202.548921 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -41.127 flat angles P-C4'-P energy: -32.239 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -762.437384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.437384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.437384 (E_RNA) where: Base-Base interactions energy: -419.533 where: short stacking energy: -167.305 Base-Backbone interact. energy: -4.325 local terms energy: -212.579815 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -757.107452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.107452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.307452 (E_RNA) where: Base-Base interactions energy: -420.187 where: short stacking energy: -166.156 Base-Backbone interact. energy: -3.150 local terms energy: -205.969948 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -40.393 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -749.240474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.240474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.440474 (E_RNA) where: Base-Base interactions energy: -413.765 where: short stacking energy: -163.184 Base-Backbone interact. energy: -3.119 local terms energy: -204.556565 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -40.654 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: -127.800 (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: 355 Temperature: 1.250000 Total energy: -745.660917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.660917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.460917 (E_RNA) where: Base-Base interactions energy: -402.492 where: short stacking energy: -160.436 Base-Backbone interact. energy: -2.822 local terms energy: -207.146951 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -43.107 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: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -748.698709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.698709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.698709 (E_RNA) where: Base-Base interactions energy: -414.796 where: short stacking energy: -171.512 Base-Backbone interact. energy: -3.373 local terms energy: -204.529828 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -748.691019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.691019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.491019 (E_RNA) where: Base-Base interactions energy: -407.550 where: short stacking energy: -158.011 Base-Backbone interact. energy: -2.906 local terms energy: -205.035053 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -43.352 flat angles C4'-P-C4' energy: -40.835 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -43.588 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -768.072751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.072751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.072751 (E_RNA) where: Base-Base interactions energy: -421.912 where: short stacking energy: -169.299 Base-Backbone interact. energy: -3.211 local terms energy: -216.949383 where: bonds (distance) C4'-P energy: -47.053 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -763.002518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.002518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.802518 (E_RNA) where: Base-Base interactions energy: -416.710 where: short stacking energy: -158.168 Base-Backbone interact. energy: -3.685 local terms energy: -209.408187 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -42.950 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -44.606 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -765.958741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.958741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.758741 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -154.187 Base-Backbone interact. energy: -2.929 local terms energy: -213.705776 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -765.565237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.565237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.765237 (E_RNA) where: Base-Base interactions energy: -424.431 where: short stacking energy: -167.953 Base-Backbone interact. energy: -3.544 local terms energy: -209.790460 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -30.582 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: -127.800 (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: 356 Temperature: 1.100000 Total energy: -756.291501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.291501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.491501 (E_RNA) where: Base-Base interactions energy: -418.192 where: short stacking energy: -165.680 Base-Backbone interact. energy: -3.077 local terms energy: -207.221871 where: bonds (distance) C4'-P energy: -42.825 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -42.082 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -745.595551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.195551 (E_RNA) where: Base-Base interactions energy: -406.746 where: short stacking energy: -157.985 Base-Backbone interact. energy: -3.006 local terms energy: -204.443449 where: bonds (distance) C4'-P energy: -42.383 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -32.436 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: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -749.951951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.951951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.751951 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -158.509 Base-Backbone interact. energy: -3.074 local terms energy: -202.533847 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -44.033 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -746.031793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.031793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.231793 (E_RNA) where: Base-Base interactions energy: -409.708 where: short stacking energy: -161.781 Base-Backbone interact. energy: -3.032 local terms energy: -205.492322 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -746.226785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.226785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.626785 (E_RNA) where: Base-Base interactions energy: -408.668 where: short stacking energy: -155.436 Base-Backbone interact. energy: -3.021 local terms energy: -204.937614 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -28.702 tors. eta vs tors. theta energy: -46.455 Dist. restrs. and SS energy: -129.600 (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: 356 Temperature: 1.350000 Total energy: -738.704999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.704999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.704999 (E_RNA) where: Base-Base interactions energy: -413.401 where: short stacking energy: -151.113 Base-Backbone interact. energy: -2.559 local terms energy: -196.744909 where: bonds (distance) C4'-P energy: -43.260 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -33.380 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -773.511094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.511094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.511094 (E_RNA) where: Base-Base interactions energy: -425.228 where: short stacking energy: -170.307 Base-Backbone interact. energy: -3.393 local terms energy: -218.890044 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -41.999 flat angles P-C4'-P energy: -36.709 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -774.961482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.961482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.561482 (E_RNA) where: Base-Base interactions energy: -423.560 where: short stacking energy: -164.393 Base-Backbone interact. energy: -2.730 local terms energy: -217.271399 where: bonds (distance) C4'-P energy: -45.024 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -45.675 flat angles P-C4'-P energy: -34.764 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: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -756.944870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.944870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.144870 (E_RNA) where: Base-Base interactions energy: -416.375 where: short stacking energy: -160.479 Base-Backbone interact. energy: -2.426 local terms energy: -210.343915 where: bonds (distance) C4'-P energy: -45.061 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -46.825 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -770.299296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.299296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.499296 (E_RNA) where: Base-Base interactions energy: -422.986 where: short stacking energy: -169.247 Base-Backbone interact. energy: -2.953 local terms energy: -216.560214 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -33.956 tors. eta vs tors. theta energy: -47.751 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -750.433841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.433841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.833841 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -159.177 Base-Backbone interact. energy: -3.634 local terms energy: -213.120956 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -33.567 tors. eta vs tors. theta energy: -46.106 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: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -763.472092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.472092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.672092 (E_RNA) where: Base-Base interactions energy: -419.453 where: short stacking energy: -168.923 Base-Backbone interact. energy: -2.953 local terms energy: -213.266845 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -41.345 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -48.592 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: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -751.582604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.582604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.182604 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -152.954 Base-Backbone interact. energy: -3.668 local terms energy: -207.995494 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -746.256580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.256580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.256580 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -167.278 Base-Backbone interact. energy: -3.123 local terms energy: -201.718791 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -747.649540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.649540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.849540 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -157.463 Base-Backbone interact. energy: -3.669 local terms energy: -205.295307 where: bonds (distance) C4'-P energy: -47.604 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -44.037 flat angles P-C4'-P energy: -27.256 tors. eta vs tors. theta energy: -46.306 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -745.722278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.722278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.722278 (E_RNA) where: Base-Base interactions energy: -409.429 where: short stacking energy: -162.095 Base-Backbone interact. energy: -2.531 local terms energy: -207.762896 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -42.014 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -774.977935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.977935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.377935 (E_RNA) where: Base-Base interactions energy: -425.878 where: short stacking energy: -170.047 Base-Backbone interact. energy: -3.491 local terms energy: -216.008887 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -45.309 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: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -775.292333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.292333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.492333 (E_RNA) where: Base-Base interactions energy: -428.781 where: short stacking energy: -171.178 Base-Backbone interact. energy: -3.422 local terms energy: -215.289207 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -42.517 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -764.198030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.198030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.398030 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -162.474 Base-Backbone interact. energy: -3.018 local terms energy: -213.166299 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -45.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -756.541980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.541980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.741980 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -163.152 Base-Backbone interact. energy: -3.116 local terms energy: -207.036048 where: bonds (distance) C4'-P energy: -45.509 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -39.975 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -45.995 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -765.777978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.777978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.777978 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -172.142 Base-Backbone interact. energy: -3.203 local terms energy: -211.107331 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -757.555952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.555952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.755952 (E_RNA) where: Base-Base interactions energy: -418.790 where: short stacking energy: -162.321 Base-Backbone interact. energy: -3.039 local terms energy: -207.926678 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -43.993 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -44.856 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -746.344871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.344871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.544871 (E_RNA) where: Base-Base interactions energy: -408.758 where: short stacking energy: -157.049 Base-Backbone interact. energy: -3.046 local terms energy: -206.740846 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -45.434 flat angles P-C4'-P energy: -30.160 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -749.410116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.410116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.610116 (E_RNA) where: Base-Base interactions energy: -406.494 where: short stacking energy: -155.989 Base-Backbone interact. energy: -3.047 local terms energy: -212.069080 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -42.248 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -742.500882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.500882 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -157.199 Base-Backbone interact. energy: -3.668 local terms energy: -202.961779 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -748.698961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.698961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.898961 (E_RNA) where: Base-Base interactions energy: -413.888 where: short stacking energy: -159.934 Base-Backbone interact. energy: 0.140 local terms energy: -207.151447 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -42.914 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -767.388081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.388081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.588081 (E_RNA) where: Base-Base interactions energy: -426.190 where: short stacking energy: -170.003 Base-Backbone interact. energy: -2.793 local terms energy: -210.605044 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -770.877747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.877747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.077747 (E_RNA) where: Base-Base interactions energy: -426.594 where: short stacking energy: -169.670 Base-Backbone interact. energy: -3.275 local terms energy: -213.208404 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -42.227 flat angles P-C4'-P energy: -35.972 tors. eta vs tors. theta energy: -47.793 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -767.142147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.142147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.342147 (E_RNA) where: Base-Base interactions energy: -423.460 where: short stacking energy: -166.999 Base-Backbone interact. energy: -3.143 local terms energy: -212.739717 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -755.024136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.024136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.224136 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -165.632 Base-Backbone interact. energy: -4.072 local terms energy: -209.679425 where: bonds (distance) C4'-P energy: -45.459 bonds (distance) P-C4' energy: -44.421 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -45.519 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -756.469386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.469386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.469386 (E_RNA) where: Base-Base interactions energy: -417.225 where: short stacking energy: -159.799 Base-Backbone interact. energy: -3.041 local terms energy: -210.202991 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.236 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -753.656498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.656498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.656498 (E_RNA) where: Base-Base interactions energy: -416.142 where: short stacking energy: -168.324 Base-Backbone interact. energy: -3.702 local terms energy: -207.811971 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -43.615 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -746.866755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.866755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.666755 (E_RNA) where: Base-Base interactions energy: -409.729 where: short stacking energy: -164.146 Base-Backbone interact. energy: -3.146 local terms energy: -209.791253 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -32.418 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -757.815540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.815540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.015540 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -166.232 Base-Backbone interact. energy: -3.022 local terms energy: -204.122725 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -45.465 flat angles C4'-P-C4' energy: -39.482 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -739.814908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.814908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.014908 (E_RNA) where: Base-Base interactions energy: -407.280 where: short stacking energy: -159.718 Base-Backbone interact. energy: -3.420 local terms energy: -201.314265 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -31.432 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -747.009414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.009414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.609414 (E_RNA) where: Base-Base interactions energy: -413.084 where: short stacking energy: -165.284 Base-Backbone interact. energy: -3.095 local terms energy: -199.430928 where: bonds (distance) C4'-P energy: -35.161 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -42.862 flat angles P-C4'-P energy: -33.683 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: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -777.695667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.695667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.895667 (E_RNA) where: Base-Base interactions energy: -429.849 where: short stacking energy: -171.918 Base-Backbone interact. energy: -3.002 local terms energy: -217.045009 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -35.280 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -761.905821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.905821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.905821 (E_RNA) where: Base-Base interactions energy: -422.998 where: short stacking energy: -168.379 Base-Backbone interact. energy: -3.115 local terms energy: -209.792834 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -31.981 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -767.431655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.431655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.631655 (E_RNA) where: Base-Base interactions energy: -427.471 where: short stacking energy: -169.122 Base-Backbone interact. energy: -3.290 local terms energy: -208.870832 where: bonds (distance) C4'-P energy: -42.308 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -46.632 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: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -760.903228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.903228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.103228 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -164.618 Base-Backbone interact. energy: -3.697 local terms energy: -210.485527 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -43.904 flat angles C4'-P-C4' energy: -41.658 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -753.667052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.667052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.667052 (E_RNA) where: Base-Base interactions energy: -416.065 where: short stacking energy: -166.080 Base-Backbone interact. energy: -2.911 local terms energy: -208.690845 where: bonds (distance) C4'-P energy: -45.728 bonds (distance) P-C4' energy: -41.397 flat angles C4'-P-C4' energy: -43.630 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -755.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.602703 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -165.998 Base-Backbone interact. energy: -1.699 local terms energy: -209.387802 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -33.932 tors. eta vs tors. theta energy: -45.131 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: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -750.778321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.978321 (E_RNA) where: Base-Base interactions energy: -412.052 where: short stacking energy: -160.212 Base-Backbone interact. energy: -2.441 local terms energy: -208.485110 where: bonds (distance) C4'-P energy: -42.625 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -33.297 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -751.573634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.573634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.773634 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -156.698 Base-Backbone interact. energy: -3.056 local terms energy: -203.911356 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -43.836 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -45.249 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -744.028328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.028328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.228328 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -153.818 Base-Backbone interact. energy: -2.681 local terms energy: -202.000773 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -41.194 flat angles P-C4'-P energy: -30.298 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -742.859917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.859917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.459917 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -148.061 Base-Backbone interact. energy: -3.088 local terms energy: -205.999369 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -40.080 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: 1, replica: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -774.714061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.714061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.914061 (E_RNA) where: Base-Base interactions energy: -431.297 where: short stacking energy: -171.330 Base-Backbone interact. energy: -3.113 local terms energy: -212.504109 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -30.969 tors. eta vs tors. theta energy: -47.515 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: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -770.604811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.604811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.804811 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -167.968 Base-Backbone interact. energy: -2.735 local terms energy: -214.128147 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -46.589 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: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -762.416218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.416218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.616218 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -166.775 Base-Backbone interact. energy: -3.352 local terms energy: -213.078108 where: bonds (distance) C4'-P energy: -45.089 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.377 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -48.677 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: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -760.733466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.733466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.733466 (E_RNA) where: Base-Base interactions energy: -422.596 where: short stacking energy: -168.911 Base-Backbone interact. energy: -3.662 local terms energy: -208.475280 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -29.942 tors. eta vs tors. theta energy: -50.244 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: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -749.257576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.257576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.257576 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -163.685 Base-Backbone interact. energy: -3.259 local terms energy: -206.651028 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -32.432 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -752.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.674549 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -168.524 Base-Backbone interact. energy: -2.803 local terms energy: -203.193046 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -747.422377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.422377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.622377 (E_RNA) where: Base-Base interactions energy: -415.464 where: short stacking energy: -156.159 Base-Backbone interact. energy: -2.974 local terms energy: -201.184599 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -41.821 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: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -743.960833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.960833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.960833 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -162.608 Base-Backbone interact. energy: -2.948 local terms energy: -204.984222 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -43.904 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -41.964 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -753.189278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.189278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.389278 (E_RNA) where: Base-Base interactions energy: -414.518 where: short stacking energy: -167.891 Base-Backbone interact. energy: -2.963 local terms energy: -207.908840 where: bonds (distance) C4'-P energy: -41.675 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -42.864 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -734.331771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.331771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.331771 (E_RNA) where: Base-Base interactions energy: -403.293 where: short stacking energy: -161.547 Base-Backbone interact. energy: -3.587 local terms energy: -201.452227 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -32.451 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -768.704579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.704579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.904579 (E_RNA) where: Base-Base interactions energy: -431.344 where: short stacking energy: -169.043 Base-Backbone interact. energy: -0.566 local terms energy: -208.994666 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -772.379697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.379697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.579697 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -166.656 Base-Backbone interact. energy: -2.984 local terms energy: -213.859044 where: bonds (distance) C4'-P energy: -46.403 bonds (distance) P-C4' energy: -43.040 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -764.442290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.442290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.442290 (E_RNA) where: Base-Base interactions energy: -424.556 where: short stacking energy: -170.973 Base-Backbone interact. energy: -3.128 local terms energy: -210.758615 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.497 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -752.760471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.760471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.960471 (E_RNA) where: Base-Base interactions energy: -415.439 where: short stacking energy: -157.692 Base-Backbone interact. energy: -3.086 local terms energy: -206.435385 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -754.299424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.299424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.899424 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -159.713 Base-Backbone interact. energy: -4.503 local terms energy: -210.834272 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -30.557 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: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -752.689273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.689273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.889273 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -162.540 Base-Backbone interact. energy: -2.588 local terms energy: -208.660369 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -42.365 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -760.499767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.499767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.699767 (E_RNA) where: Base-Base interactions energy: -422.626 where: short stacking energy: -167.066 Base-Backbone interact. energy: -2.913 local terms energy: -207.161090 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -739.643784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.643784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.843784 (E_RNA) where: Base-Base interactions energy: -409.449 where: short stacking energy: -161.099 Base-Backbone interact. energy: -3.217 local terms energy: -199.178379 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -39.174 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: -127.800 (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: 362 Temperature: 1.300000 Total energy: -758.014278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.014278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.214278 (E_RNA) where: Base-Base interactions energy: -415.811 where: short stacking energy: -160.638 Base-Backbone interact. energy: -2.975 local terms energy: -211.427909 where: bonds (distance) C4'-P energy: -48.001 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -29.928 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -734.913845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.913845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.313845 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -155.179 Base-Backbone interact. energy: -2.946 local terms energy: -201.081996 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -32.300 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: -129.600 (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: 363 Temperature: 0.900000 Total energy: -772.432055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.432055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.832055 (E_RNA) where: Base-Base interactions energy: -428.747 where: short stacking energy: -169.781 Base-Backbone interact. energy: -2.933 local terms energy: -211.151582 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -44.271 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -44.821 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: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -766.797859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.797859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.397859 (E_RNA) where: Base-Base interactions energy: -421.613 where: short stacking energy: -160.148 Base-Backbone interact. energy: -3.380 local terms energy: -210.404691 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -41.684 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -45.062 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -772.600723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.600723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.800723 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -169.826 Base-Backbone interact. energy: -3.744 local terms energy: -216.543073 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -45.699 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -763.070880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.070880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.470880 (E_RNA) where: Base-Base interactions energy: -419.163 where: short stacking energy: -164.138 Base-Backbone interact. energy: -3.151 local terms energy: -211.156774 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -41.270 flat angles P-C4'-P energy: -33.795 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: -129.600 (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: 363 Temperature: 1.100000 Total energy: -752.334332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.334332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.334332 (E_RNA) where: Base-Base interactions energy: -414.465 where: short stacking energy: -166.253 Base-Backbone interact. energy: -3.440 local terms energy: -208.429036 where: bonds (distance) C4'-P energy: -46.170 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -39.907 flat angles P-C4'-P energy: -30.111 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -751.104733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.104733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.304733 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -160.929 Base-Backbone interact. energy: -2.853 local terms energy: -211.098771 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -760.358634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.358634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.558634 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -158.814 Base-Backbone interact. energy: -2.927 local terms energy: -216.777276 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -751.671694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.671694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.071694 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -163.010 Base-Backbone interact. energy: -2.983 local terms energy: -202.831455 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -40.087 flat angles P-C4'-P energy: -33.035 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: -129.600 (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: 363 Temperature: 1.300000 Total energy: -747.964368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.964368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.164368 (E_RNA) where: Base-Base interactions energy: -412.171 where: short stacking energy: -160.661 Base-Backbone interact. energy: -2.758 local terms energy: -205.234967 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -39.459 flat angles P-C4'-P energy: -33.079 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -749.745370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.745370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.145370 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -161.293 Base-Backbone interact. energy: -3.120 local terms energy: -208.335639 where: bonds (distance) C4'-P energy: -43.707 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -44.290 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: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -766.005127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.005127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.405127 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -161.669 Base-Backbone interact. energy: -2.265 local terms energy: -207.864384 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: -129.600 (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: 364 Temperature: 0.950000 Total energy: -772.753612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.753612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.953612 (E_RNA) where: Base-Base interactions energy: -428.045 where: short stacking energy: -169.117 Base-Backbone interact. energy: -3.016 local terms energy: -213.892687 where: bonds (distance) C4'-P energy: -42.105 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -48.318 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: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -765.548557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.548557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.148557 (E_RNA) where: Base-Base interactions energy: -419.351 where: short stacking energy: -166.662 Base-Backbone interact. energy: 0.489 local terms energy: -215.286467 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -43.965 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -48.740 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: 4, replica: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -760.867536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.867536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.267536 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -160.882 Base-Backbone interact. energy: -2.978 local terms energy: -214.827145 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -45.424 Dist. restrs. and SS energy: -129.600 (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: 364 Temperature: 1.100000 Total energy: -751.448389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.448389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.648389 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -166.673 Base-Backbone interact. energy: -3.034 local terms energy: -205.245479 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.900 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -749.611210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.611210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.211210 (E_RNA) where: Base-Base interactions energy: -409.418 where: short stacking energy: -163.342 Base-Backbone interact. energy: -2.960 local terms energy: -205.832420 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -41.487 flat angles C4'-P-C4' energy: -39.192 flat angles P-C4'-P energy: -32.564 tors. eta vs tors. theta energy: -46.664 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -752.965616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.965616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.365616 (E_RNA) where: Base-Base interactions energy: -410.228 where: short stacking energy: -159.702 Base-Backbone interact. energy: -3.913 local terms energy: -209.225500 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -753.216371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.216371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.816371 (E_RNA) where: Base-Base interactions energy: -407.270 where: short stacking energy: -161.511 Base-Backbone interact. energy: -3.031 local terms energy: -211.516167 where: bonds (distance) C4'-P energy: -45.124 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -31.652 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: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -754.550474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.550474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.950474 (E_RNA) where: Base-Base interactions energy: -409.369 where: short stacking energy: -158.636 Base-Backbone interact. energy: -1.617 local terms energy: -213.964334 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -42.400 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -742.309879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.309879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.909879 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -154.451 Base-Backbone interact. energy: -3.286 local terms energy: -212.618301 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -42.763 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -768.079804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.079804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.279804 (E_RNA) where: Base-Base interactions energy: -428.009 where: short stacking energy: -170.797 Base-Backbone interact. energy: -2.958 local terms energy: -209.313039 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -38.975 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -34.466 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -770.722055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.722055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.922055 (E_RNA) where: Base-Base interactions energy: -427.348 where: short stacking energy: -169.053 Base-Backbone interact. energy: -3.292 local terms energy: -212.281897 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -33.349 tors. eta vs tors. theta energy: -46.970 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: 3, replica: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -770.428823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.428823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.628823 (E_RNA) where: Base-Base interactions energy: -425.585 where: short stacking energy: -168.977 Base-Backbone interact. energy: -2.977 local terms energy: -214.066030 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -35.416 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: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -758.733661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.733661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.933661 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -161.690 Base-Backbone interact. energy: -2.587 local terms energy: -216.537100 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -34.803 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -763.412509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.412509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.612509 (E_RNA) where: Base-Base interactions energy: -426.645 where: short stacking energy: -162.532 Base-Backbone interact. energy: -2.966 local terms energy: -206.001613 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -43.320 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -744.218722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.218722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.218722 (E_RNA) where: Base-Base interactions energy: -416.566 where: short stacking energy: -169.684 Base-Backbone interact. energy: -2.278 local terms energy: -199.374579 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -39.968 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -45.342 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -752.575702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.575702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.175702 (E_RNA) where: Base-Base interactions energy: -411.498 where: short stacking energy: -163.738 Base-Backbone interact. energy: -1.884 local terms energy: -207.793030 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -42.098 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -34.320 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: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -759.183074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.183074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.383074 (E_RNA) where: Base-Base interactions energy: -418.598 where: short stacking energy: -163.207 Base-Backbone interact. energy: -3.030 local terms energy: -209.754669 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -32.319 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -741.280163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.280163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.880163 (E_RNA) where: Base-Base interactions energy: -405.836 where: short stacking energy: -153.286 Base-Backbone interact. energy: -3.087 local terms energy: -200.956947 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -42.921 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -43.933 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: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -740.398687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.398687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.398687 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -160.743 Base-Backbone interact. energy: -3.067 local terms energy: -204.880255 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -40.258 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -46.654 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -770.963340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.963340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.163340 (E_RNA) where: Base-Base interactions energy: -424.408 where: short stacking energy: -166.681 Base-Backbone interact. energy: -3.085 local terms energy: -215.670642 where: bonds (distance) C4'-P energy: -44.416 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -43.413 flat angles P-C4'-P energy: -36.352 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -772.595994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.595994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.795994 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -168.345 Base-Backbone interact. energy: -3.049 local terms energy: -217.748920 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -44.858 flat angles P-C4'-P energy: -33.360 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -770.568402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.568402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.968402 (E_RNA) where: Base-Base interactions energy: -428.485 where: short stacking energy: -167.659 Base-Backbone interact. energy: -2.965 local terms energy: -209.518598 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -45.191 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: -129.600 (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: 366 Temperature: 1.050000 Total energy: -767.435776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.435776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.635776 (E_RNA) where: Base-Base interactions energy: -420.081 where: short stacking energy: -161.933 Base-Backbone interact. energy: -3.292 local terms energy: -216.262888 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -35.331 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -756.694807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.694807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.894807 (E_RNA) where: Base-Base interactions energy: -411.589 where: short stacking energy: -163.399 Base-Backbone interact. energy: -3.028 local terms energy: -214.278008 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -35.567 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: 6, replica: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -759.218371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.218371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.418371 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -161.990 Base-Backbone interact. energy: -3.016 local terms energy: -208.487155 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -127.800 (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: 366 Temperature: 1.200000 Total energy: -755.767350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.767350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.767350 (E_RNA) where: Base-Base interactions energy: -413.421 where: short stacking energy: -160.381 Base-Backbone interact. energy: -3.097 local terms energy: -213.248496 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -749.985786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.985786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.185786 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -164.011 Base-Backbone interact. energy: -3.916 local terms energy: -213.011528 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -749.417570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.417570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.417570 (E_RNA) where: Base-Base interactions energy: -416.081 where: short stacking energy: -160.967 Base-Backbone interact. energy: -3.435 local terms energy: -203.901218 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -43.299 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -737.517054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.517054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.517054 (E_RNA) where: Base-Base interactions energy: -408.669 where: short stacking energy: -147.402 Base-Backbone interact. energy: -3.221 local terms energy: -199.626736 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -29.439 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -771.496727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.496727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.696727 (E_RNA) where: Base-Base interactions energy: -429.465 where: short stacking energy: -170.209 Base-Backbone interact. energy: -3.010 local terms energy: -211.221124 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -32.177 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -770.967992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.967992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.167992 (E_RNA) where: Base-Base interactions energy: -424.337 where: short stacking energy: -164.038 Base-Backbone interact. energy: -3.519 local terms energy: -215.312300 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -770.580055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.580055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.980055 (E_RNA) where: Base-Base interactions energy: -422.036 where: short stacking energy: -170.054 Base-Backbone interact. energy: -2.906 local terms energy: -216.038438 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -43.360 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -764.861287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.861287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.061287 (E_RNA) where: Base-Base interactions energy: -422.611 where: short stacking energy: -169.158 Base-Backbone interact. energy: -3.129 local terms energy: -211.321185 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -753.835097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.835097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.235097 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -160.868 Base-Backbone interact. energy: -3.135 local terms energy: -202.152754 where: bonds (distance) C4'-P energy: -42.967 bonds (distance) P-C4' energy: -40.139 flat angles C4'-P-C4' energy: -41.209 flat angles P-C4'-P energy: -32.540 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: -129.600 (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: 367 Temperature: 1.150000 Total energy: -752.906683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.906683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.106683 (E_RNA) where: Base-Base interactions energy: -415.336 where: short stacking energy: -163.036 Base-Backbone interact. energy: -2.631 local terms energy: -207.140270 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -35.341 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -758.670408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.670408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.070408 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -156.202 Base-Backbone interact. energy: -2.134 local terms energy: -210.357533 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -31.615 tors. eta vs tors. theta energy: -46.465 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: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -744.315191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.315191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.515191 (E_RNA) where: Base-Base interactions energy: -405.928 where: short stacking energy: -161.296 Base-Backbone interact. energy: -3.336 local terms energy: -207.251864 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -41.662 flat angles P-C4'-P energy: -29.597 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: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -746.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.311690 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -164.445 Base-Backbone interact. energy: -3.281 local terms energy: -205.739984 where: bonds (distance) C4'-P energy: -42.355 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -40.528 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -743.758877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.758877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.958877 (E_RNA) where: Base-Base interactions energy: -406.156 where: short stacking energy: -156.693 Base-Backbone interact. energy: -2.425 local terms energy: -207.378262 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -33.271 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -772.475480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.475480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.675480 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -168.131 Base-Backbone interact. energy: -2.873 local terms energy: -216.499568 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -771.952503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.952503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.152503 (E_RNA) where: Base-Base interactions energy: -424.294 where: short stacking energy: -169.004 Base-Backbone interact. energy: -3.123 local terms energy: -216.735571 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -30.511 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -772.891275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.891275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.291275 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -160.901 Base-Backbone interact. energy: -3.109 local terms energy: -213.087743 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: -129.600 (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: 368 Temperature: 1.050000 Total energy: -763.377902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.377902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.577902 (E_RNA) where: Base-Base interactions energy: -421.113 where: short stacking energy: -164.668 Base-Backbone interact. energy: -2.833 local terms energy: -211.631672 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -32.849 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: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -760.904341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.904341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.104341 (E_RNA) where: Base-Base interactions energy: -423.684 where: short stacking energy: -165.857 Base-Backbone interact. energy: -3.122 local terms energy: -206.298377 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -41.428 flat angles C4'-P-C4' energy: -42.340 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: -127.800 (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: 368 Temperature: 1.150000 Total energy: -744.962940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.962940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.162940 (E_RNA) where: Base-Base interactions energy: -404.665 where: short stacking energy: -161.506 Base-Backbone interact. energy: -3.920 local terms energy: -208.577777 where: bonds (distance) C4'-P energy: -43.512 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: -127.800 (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: 368 Temperature: 1.200000 Total energy: -749.727163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.727163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.727163 (E_RNA) where: Base-Base interactions energy: -412.786 where: short stacking energy: -169.890 Base-Backbone interact. energy: -3.156 local terms energy: -207.785341 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -40.633 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -758.076764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.076764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.076764 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -163.817 Base-Backbone interact. energy: -3.077 local terms energy: -211.427532 where: bonds (distance) C4'-P energy: -43.629 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -46.091 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -749.113678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.113678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.513678 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -159.195 Base-Backbone interact. energy: -2.948 local terms energy: -210.623817 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -40.964 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -129.600 (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: 368 Temperature: 1.350000 Total energy: -738.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.225084 (E_RNA) where: Base-Base interactions energy: -400.171 where: short stacking energy: -156.697 Base-Backbone interact. energy: -2.860 local terms energy: -209.193694 where: bonds (distance) C4'-P energy: -44.291 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -769.552392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.552392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.752392 (E_RNA) where: Base-Base interactions energy: -427.284 where: short stacking energy: -170.538 Base-Backbone interact. energy: -3.016 local terms energy: -211.452463 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -34.551 tors. eta vs tors. theta energy: -47.854 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -765.882758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.882758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.082758 (E_RNA) where: Base-Base interactions energy: -425.099 where: short stacking energy: -169.525 Base-Backbone interact. energy: -1.292 local terms energy: -211.692236 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -41.377 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -771.947729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.947729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.547729 (E_RNA) where: Base-Base interactions energy: -421.736 where: short stacking energy: -166.942 Base-Backbone interact. energy: -2.476 local terms energy: -216.335222 where: bonds (distance) C4'-P energy: -48.117 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -46.793 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -760.788945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.788945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.988945 (E_RNA) where: Base-Base interactions energy: -417.207 where: short stacking energy: -167.219 Base-Backbone interact. energy: -2.991 local terms energy: -212.791084 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -42.219 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -46.036 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -768.704559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.704559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.104559 (E_RNA) where: Base-Base interactions energy: -425.701 where: short stacking energy: -171.713 Base-Backbone interact. energy: -2.985 local terms energy: -210.418212 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: -129.600 (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: 369 Temperature: 1.150000 Total energy: -750.466269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.466269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.466269 (E_RNA) where: Base-Base interactions energy: -413.329 where: short stacking energy: -163.706 Base-Backbone interact. energy: -3.061 local terms energy: -208.075883 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -40.480 flat angles P-C4'-P energy: -33.720 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -747.296463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.296463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.096463 (E_RNA) where: Base-Base interactions energy: -408.794 where: short stacking energy: -160.985 Base-Backbone interact. energy: -3.065 local terms energy: -202.237690 where: bonds (distance) C4'-P energy: -42.821 bonds (distance) P-C4' energy: -44.303 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -28.608 tors. eta vs tors. theta energy: -46.736 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -740.947593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.947593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.947593 (E_RNA) where: Base-Base interactions energy: -409.634 where: short stacking energy: -165.030 Base-Backbone interact. energy: -3.172 local terms energy: -202.142206 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -42.531 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -750.625992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.625992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.025992 (E_RNA) where: Base-Base interactions energy: -418.264 where: short stacking energy: -163.475 Base-Backbone interact. energy: -2.671 local terms energy: -200.091295 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -41.521 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -44.574 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: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -725.663592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.663592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.863592 (E_RNA) where: Base-Base interactions energy: -398.537 where: short stacking energy: -150.398 Base-Backbone interact. energy: -3.327 local terms energy: -195.999272 where: bonds (distance) C4'-P energy: -43.157 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -31.725 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -773.457176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.457176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.657176 (E_RNA) where: Base-Base interactions energy: -428.446 where: short stacking energy: -168.717 Base-Backbone interact. energy: -3.025 local terms energy: -214.186413 where: bonds (distance) C4'-P energy: -46.042 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -47.890 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: 2, replica: 2 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -769.350124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.350124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.350124 (E_RNA) where: Base-Base interactions energy: -425.930 where: short stacking energy: -169.730 Base-Backbone interact. energy: -2.853 local terms energy: -214.567416 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -41.225 flat angles P-C4'-P energy: -33.307 tors. eta vs tors. theta energy: -49.889 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -772.281827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.281827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.281827 (E_RNA) where: Base-Base interactions energy: -426.437 where: short stacking energy: -168.964 Base-Backbone interact. energy: -2.977 local terms energy: -216.867784 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -43.242 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -762.608282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.608282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.808282 (E_RNA) where: Base-Base interactions energy: -420.605 where: short stacking energy: -167.546 Base-Backbone interact. energy: -2.204 local terms energy: -211.998413 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -749.191909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.391909 (E_RNA) where: Base-Base interactions energy: -410.266 where: short stacking energy: -161.829 Base-Backbone interact. energy: -2.487 local terms energy: -208.638958 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -127.800 (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: 370 Temperature: 1.150000 Total energy: -759.190963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.190963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.390963 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -163.695 Base-Backbone interact. energy: -3.382 local terms energy: -209.227014 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -33.639 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -749.779478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.779478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.979478 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -161.257 Base-Backbone interact. energy: -2.956 local terms energy: -209.381177 where: bonds (distance) C4'-P energy: -42.759 bonds (distance) P-C4' energy: -42.108 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -34.781 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -744.888292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.888292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.888292 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -157.374 Base-Backbone interact. energy: -3.012 local terms energy: -209.041096 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -748.162684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.162684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.362684 (E_RNA) where: Base-Base interactions energy: -417.389 where: short stacking energy: -160.296 Base-Backbone interact. energy: -3.032 local terms energy: -199.941325 where: bonds (distance) C4'-P energy: -46.160 bonds (distance) P-C4' energy: -41.459 flat angles C4'-P-C4' energy: -37.917 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -749.022425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.022425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.622425 (E_RNA) where: Base-Base interactions energy: -408.352 where: short stacking energy: -155.785 Base-Backbone interact. energy: -3.004 local terms energy: -206.266534 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -30.532 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: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -777.650337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.650337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.850337 (E_RNA) where: Base-Base interactions energy: -425.549 where: short stacking energy: -168.560 Base-Backbone interact. energy: -3.774 local terms energy: -220.527564 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -44.526 flat angles P-C4'-P energy: -35.206 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: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -768.256583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.256583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.456583 (E_RNA) where: Base-Base interactions energy: -427.159 where: short stacking energy: -167.524 Base-Backbone interact. energy: -3.489 local terms energy: -209.808574 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -47.488 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: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -765.240494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.240494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.440494 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -163.196 Base-Backbone interact. energy: -3.019 local terms energy: -206.544287 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -42.787 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -763.973124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.973124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.373124 (E_RNA) where: Base-Base interactions energy: -424.700 where: short stacking energy: -169.659 Base-Backbone interact. energy: -2.502 local terms energy: -207.170480 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -129.600 (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: 371 Temperature: 1.100000 Total energy: -748.866301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.866301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.466301 (E_RNA) where: Base-Base interactions energy: -407.255 where: short stacking energy: -152.820 Base-Backbone interact. energy: -3.043 local terms energy: -207.168302 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -39.115 flat angles P-C4'-P energy: -33.563 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -763.776250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.776250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.976250 (E_RNA) where: Base-Base interactions energy: -422.028 where: short stacking energy: -168.486 Base-Backbone interact. energy: -2.991 local terms energy: -210.956907 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -42.995 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -745.400692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.400692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.200692 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -155.185 Base-Backbone interact. energy: -3.206 local terms energy: -207.579979 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -39.619 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -752.141911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.141911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.341911 (E_RNA) where: Base-Base interactions energy: -414.218 where: short stacking energy: -166.583 Base-Backbone interact. energy: -2.977 local terms energy: -207.146767 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -31.605 tors. eta vs tors. theta energy: -45.387 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: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -731.448853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.448853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.448853 (E_RNA) where: Base-Base interactions energy: -404.076 where: short stacking energy: -154.537 Base-Backbone interact. energy: -1.937 local terms energy: -199.435972 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.034 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -29.650 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -743.704236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.704236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.504236 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -148.686 Base-Backbone interact. energy: -3.005 local terms energy: -212.514253 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -44.671 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -777.990648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.990648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.190648 (E_RNA) where: Base-Base interactions energy: -428.914 where: short stacking energy: -172.023 Base-Backbone interact. energy: -3.745 local terms energy: -217.531848 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -44.536 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -49.377 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: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -770.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.155527 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -171.518 Base-Backbone interact. energy: -3.026 local terms energy: -210.893364 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: -127.800 (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: 372 Temperature: 1.000000 Total energy: -767.388352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.388352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.588352 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -171.163 Base-Backbone interact. energy: -3.201 local terms energy: -209.773592 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -44.614 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -761.940932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.940932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.340932 (E_RNA) where: Base-Base interactions energy: -416.577 where: short stacking energy: -164.315 Base-Backbone interact. energy: -3.042 local terms energy: -212.722349 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -33.131 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -766.493362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.493362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.693362 (E_RNA) where: Base-Base interactions energy: -423.924 where: short stacking energy: -165.419 Base-Backbone interact. energy: -3.062 local terms energy: -211.707181 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -42.441 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -127.800 (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: 372 Temperature: 1.150000 Total energy: -759.592106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.592106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.792106 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -164.490 Base-Backbone interact. energy: -1.336 local terms energy: -206.538927 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -41.163 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -48.551 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -733.514250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.514250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.514250 (E_RNA) where: Base-Base interactions energy: -401.139 where: short stacking energy: -163.348 Base-Backbone interact. energy: -3.401 local terms energy: -202.974838 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -751.311634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.311634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.711634 (E_RNA) where: Base-Base interactions energy: -413.025 where: short stacking energy: -160.329 Base-Backbone interact. energy: -2.183 local terms energy: -206.503479 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -43.802 flat angles C4'-P-C4' energy: -41.055 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -739.326958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.326958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.726958 (E_RNA) where: Base-Base interactions energy: -403.858 where: short stacking energy: -162.691 Base-Backbone interact. energy: -2.911 local terms energy: -202.957551 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -39.842 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -129.600 (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: 372 Temperature: 1.350000 Total energy: -720.078430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.078430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.078430 (E_RNA) where: Base-Base interactions energy: -391.732 where: short stacking energy: -143.588 Base-Backbone interact. energy: -2.369 local terms energy: -199.977535 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -41.204 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -773.452008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.452008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.652008 (E_RNA) where: Base-Base interactions energy: -430.631 where: short stacking energy: -171.045 Base-Backbone interact. energy: -2.966 local terms energy: -212.054731 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -43.705 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -46.155 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -774.694500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.694500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.894500 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -171.497 Base-Backbone interact. energy: -2.996 local terms energy: -214.097701 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -33.909 tors. eta vs tors. theta energy: -48.564 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: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -766.622857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.622857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.822857 (E_RNA) where: Base-Base interactions energy: -423.242 where: short stacking energy: -170.310 Base-Backbone interact. energy: -3.655 local terms energy: -211.925946 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -40.840 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: -127.800 (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: 373 Temperature: 1.050000 Total energy: -759.154211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.154211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.354211 (E_RNA) where: Base-Base interactions energy: -414.235 where: short stacking energy: -168.589 Base-Backbone interact. energy: -2.944 local terms energy: -214.174663 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -47.932 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -759.161854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.161854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.961854 (E_RNA) where: Base-Base interactions energy: -417.074 where: short stacking energy: -160.124 Base-Backbone interact. energy: -3.051 local terms energy: -205.836667 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -29.969 tors. eta vs tors. theta energy: -46.930 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -741.745375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.745375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.345375 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -156.069 Base-Backbone interact. energy: -2.911 local terms energy: -207.175862 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -42.915 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: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -745.423286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.423286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.623286 (E_RNA) where: Base-Base interactions energy: -410.017 where: short stacking energy: -153.210 Base-Backbone interact. energy: -3.336 local terms energy: -204.270774 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -735.727787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.727787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.127787 (E_RNA) where: Base-Base interactions energy: -395.168 where: short stacking energy: -147.364 Base-Backbone interact. energy: -3.064 local terms energy: -207.895466 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -41.217 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -42.855 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -743.120356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.120356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.320356 (E_RNA) where: Base-Base interactions energy: -413.874 where: short stacking energy: -160.932 Base-Backbone interact. energy: -4.089 local terms energy: -197.356994 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -41.157 flat angles C4'-P-C4' energy: -39.500 flat angles P-C4'-P energy: -31.633 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -734.356385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.356385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.556385 (E_RNA) where: Base-Base interactions energy: -402.309 where: short stacking energy: -156.194 Base-Backbone interact. energy: -3.264 local terms energy: -200.982627 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -771.027093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.027093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.227093 (E_RNA) where: Base-Base interactions energy: -422.708 where: short stacking energy: -167.032 Base-Backbone interact. energy: -3.217 local terms energy: -217.302336 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -48.274 Dist. restrs. and SS energy: -127.800 (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: 374 Temperature: 0.950000 Total energy: -769.987257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.987257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.187257 (E_RNA) where: Base-Base interactions energy: -423.954 where: short stacking energy: -163.273 Base-Backbone interact. energy: -2.907 local terms energy: -215.326452 where: bonds (distance) C4'-P energy: -48.278 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -33.737 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -762.120624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.120624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.520624 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -167.120 Base-Backbone interact. energy: -3.185 local terms energy: -209.884639 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -31.668 tors. eta vs tors. theta energy: -45.286 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -757.830206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.830206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.030206 (E_RNA) where: Base-Base interactions energy: -416.292 where: short stacking energy: -168.603 Base-Backbone interact. energy: -2.293 local terms energy: -211.444614 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -46.863 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: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -759.631020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.631020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.031020 (E_RNA) where: Base-Base interactions energy: -418.328 where: short stacking energy: -160.386 Base-Backbone interact. energy: -2.968 local terms energy: -208.734842 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -31.402 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -752.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.303160 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -156.053 Base-Backbone interact. energy: -2.954 local terms energy: -212.585934 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -42.406 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -48.011 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -731.577147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.577147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.777147 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -152.311 Base-Backbone interact. energy: -3.234 local terms energy: -203.265489 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -38.846 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: -127.800 (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: 374 Temperature: 1.250000 Total energy: -743.546015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.546015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.746015 (E_RNA) where: Base-Base interactions energy: -417.667 where: short stacking energy: -161.178 Base-Backbone interact. energy: -2.950 local terms energy: -195.129627 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -40.734 flat angles C4'-P-C4' energy: -39.182 flat angles P-C4'-P energy: -31.162 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -746.867848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.867848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.267848 (E_RNA) where: Base-Base interactions energy: -408.876 where: short stacking energy: -157.621 Base-Backbone interact. energy: -3.087 local terms energy: -205.304852 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -41.627 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -31.884 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -741.798309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.798309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.798309 (E_RNA) where: Base-Base interactions energy: -409.281 where: short stacking energy: -156.561 Base-Backbone interact. energy: -3.214 local terms energy: -203.303138 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -27.882 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -771.138830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.138830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.338830 (E_RNA) where: Base-Base interactions energy: -428.824 where: short stacking energy: -166.716 Base-Backbone interact. energy: -2.981 local terms energy: -211.534143 where: bonds (distance) C4'-P energy: -45.695 bonds (distance) P-C4' energy: -42.216 flat angles C4'-P-C4' energy: -44.623 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -44.972 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: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -765.382972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.382972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582972 (E_RNA) where: Base-Base interactions energy: -426.495 where: short stacking energy: -170.693 Base-Backbone interact. energy: -2.959 local terms energy: -208.129686 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -47.741 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -763.498979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.498979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.698979 (E_RNA) where: Base-Base interactions energy: -416.652 where: short stacking energy: -161.533 Base-Backbone interact. energy: -3.311 local terms energy: -215.736049 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -32.011 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -755.425530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.425530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.625530 (E_RNA) where: Base-Base interactions energy: -408.982 where: short stacking energy: -162.496 Base-Backbone interact. energy: -3.096 local terms energy: -215.547841 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -45.292 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -745.455309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.455309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.455309 (E_RNA) where: Base-Base interactions energy: -407.362 where: short stacking energy: -152.080 Base-Backbone interact. energy: -3.002 local terms energy: -209.090713 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -41.547 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -750.540099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.540099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.540099 (E_RNA) where: Base-Base interactions energy: -416.588 where: short stacking energy: -163.199 Base-Backbone interact. energy: -2.753 local terms energy: -205.199441 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -43.958 flat angles P-C4'-P energy: -30.296 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -744.238743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.238743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.238743 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -155.722 Base-Backbone interact. energy: -2.923 local terms energy: -213.088701 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -31.874 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -745.407580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.407580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.607580 (E_RNA) where: Base-Base interactions energy: -406.814 where: short stacking energy: -166.115 Base-Backbone interact. energy: -4.699 local terms energy: -206.094552 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -735.167005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.167005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.167005 (E_RNA) where: Base-Base interactions energy: -403.116 where: short stacking energy: -161.113 Base-Backbone interact. energy: -2.987 local terms energy: -203.063308 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -42.647 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -47.869 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: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -732.631401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.631401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.831401 (E_RNA) where: Base-Base interactions energy: -395.962 where: short stacking energy: -148.668 Base-Backbone interact. energy: -3.637 local terms energy: -205.232248 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -44.494 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -40.565 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: 1, replica: 1 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -774.981477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.981477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.181477 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -171.136 Base-Backbone interact. energy: -3.060 local terms energy: -213.077395 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: -127.800 (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: 376 Temperature: 0.950000 Total energy: -772.114693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.114693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.714693 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -171.912 Base-Backbone interact. energy: -3.038 local terms energy: -208.999074 where: bonds (distance) C4'-P energy: -41.782 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.339 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -762.941225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.941225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.141225 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -161.366 Base-Backbone interact. energy: -2.261 local terms energy: -216.261482 where: bonds (distance) C4'-P energy: -44.676 bonds (distance) P-C4' energy: -45.934 flat angles C4'-P-C4' energy: -43.466 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -46.738 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: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -756.369957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.369957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.569957 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -163.907 Base-Backbone interact. energy: -2.978 local terms energy: -203.842403 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -42.158 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -44.397 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -752.324895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.324895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.524895 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -163.821 Base-Backbone interact. energy: -3.082 local terms energy: -211.899993 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -748.115362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.115362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.315362 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -160.738 Base-Backbone interact. energy: -2.898 local terms energy: -201.306694 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -744.607285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.607285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.207285 (E_RNA) where: Base-Base interactions energy: -398.936 where: short stacking energy: -152.182 Base-Backbone interact. energy: -3.196 local terms energy: -211.075731 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -42.349 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: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -740.413965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.413965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.413965 (E_RNA) where: Base-Base interactions energy: -404.181 where: short stacking energy: -159.790 Base-Backbone interact. energy: -3.073 local terms energy: -207.160320 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -39.617 flat angles P-C4'-P energy: -30.653 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -711.111595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.111595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.711595 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -154.655 Base-Backbone interact. energy: -2.830 local terms energy: -204.646238 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: -113.400 (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: 376 Temperature: 1.350000 Total energy: -725.697576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.697576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897576 (E_RNA) where: Base-Base interactions energy: -392.262 where: short stacking energy: -153.858 Base-Backbone interact. energy: -3.282 local terms energy: -202.353938 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -772.149446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.149446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.149446 (E_RNA) where: Base-Base interactions energy: -426.276 where: short stacking energy: -166.953 Base-Backbone interact. energy: -3.067 local terms energy: -216.806529 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -43.523 flat angles C4'-P-C4' energy: -45.944 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -48.645 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -767.702290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.702290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.902290 (E_RNA) where: Base-Base interactions energy: -425.239 where: short stacking energy: -169.894 Base-Backbone interact. energy: -2.934 local terms energy: -211.729669 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -770.202759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.202759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.402759 (E_RNA) where: Base-Base interactions energy: -425.761 where: short stacking energy: -168.459 Base-Backbone interact. energy: -3.341 local terms energy: -213.300613 where: bonds (distance) C4'-P energy: -45.114 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -33.894 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: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -762.153325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.153325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.153325 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -173.962 Base-Backbone interact. energy: -1.842 local terms energy: -211.058071 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.834 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -751.528123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.528123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.728123 (E_RNA) where: Base-Base interactions energy: -412.516 where: short stacking energy: -166.184 Base-Backbone interact. energy: -3.740 local terms energy: -207.472166 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -754.240279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.240279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.040279 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -158.586 Base-Backbone interact. energy: -3.060 local terms energy: -206.205278 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -35.660 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -757.330975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.330975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.530975 (E_RNA) where: Base-Base interactions energy: -420.288 where: short stacking energy: -165.514 Base-Backbone interact. energy: -3.762 local terms energy: -205.480481 where: bonds (distance) C4'-P energy: -43.625 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -40.490 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -47.260 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: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -751.604925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.804925 (E_RNA) where: Base-Base interactions energy: -412.526 where: short stacking energy: -164.879 Base-Backbone interact. energy: -3.836 local terms energy: -207.442271 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -43.063 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -33.329 tors. eta vs tors. theta energy: -47.903 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: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -675.152707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.152707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.552707 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -156.944 Base-Backbone interact. energy: -2.999 local terms energy: -195.630486 where: bonds (distance) C4'-P energy: -39.376 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -39.788 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -41.190 Dist. restrs. and SS energy: -111.600 (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: 377 Temperature: 1.350000 Total energy: -732.372868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.572868 (E_RNA) where: Base-Base interactions energy: -400.001 where: short stacking energy: -149.707 Base-Backbone interact. energy: -2.961 local terms energy: -201.611286 where: bonds (distance) C4'-P energy: -44.129 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -775.464351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.464351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.664351 (E_RNA) where: Base-Base interactions energy: -427.885 where: short stacking energy: -168.166 Base-Backbone interact. energy: -2.298 local terms energy: -217.482087 where: bonds (distance) C4'-P energy: -47.093 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -44.389 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -46.511 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -763.941715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.941715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.141715 (E_RNA) where: Base-Base interactions energy: -425.144 where: short stacking energy: -168.325 Base-Backbone interact. energy: -2.986 local terms energy: -208.011677 where: bonds (distance) C4'-P energy: -45.008 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -41.534 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -768.233622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.233622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.433622 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -172.870 Base-Backbone interact. energy: -3.011 local terms energy: -217.701735 where: bonds (distance) C4'-P energy: -46.880 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -48.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -768.651274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.651274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.851274 (E_RNA) where: Base-Base interactions energy: -428.110 where: short stacking energy: -169.889 Base-Backbone interact. energy: -2.361 local terms energy: -210.380321 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -48.211 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: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -768.227302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.227302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.827302 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -163.423 Base-Backbone interact. energy: -3.576 local terms energy: -214.357819 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -46.751 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -746.656546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.656546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.856546 (E_RNA) where: Base-Base interactions energy: -407.206 where: short stacking energy: -156.523 Base-Backbone interact. energy: -3.099 local terms energy: -208.552407 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.453 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: -127.800 (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: 378 Temperature: 1.200000 Total energy: -750.686688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.686688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.686688 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -165.198 Base-Backbone interact. energy: -3.032 local terms energy: -208.414788 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -39.677 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -750.561761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.561761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.761761 (E_RNA) where: Base-Base interactions energy: -415.143 where: short stacking energy: -163.857 Base-Backbone interact. energy: -2.463 local terms energy: -205.155689 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -32.310 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -743.576338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.576338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.376338 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -156.038 Base-Backbone interact. energy: -3.020 local terms energy: -202.029726 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -42.478 flat angles C4'-P-C4' energy: -38.357 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -44.804 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: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -677.599141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.599141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.599141 (E_RNA) where: Base-Base interactions energy: -354.559 where: short stacking energy: -143.949 Base-Backbone interact. energy: -3.168 local terms energy: -202.871940 where: bonds (distance) C4'-P energy: -43.136 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -42.613 Dist. restrs. and SS energy: -117.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -768.228239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.228239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.628239 (E_RNA) where: Base-Base interactions energy: -425.245 where: short stacking energy: -164.468 Base-Backbone interact. energy: -2.999 local terms energy: -210.384190 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -43.546 flat angles P-C4'-P energy: -31.886 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: -129.600 (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: 379 Temperature: 0.950000 Total energy: -763.075675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.075675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.075675 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -165.071 Base-Backbone interact. energy: -2.914 local terms energy: -214.988642 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -762.173267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.173267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.373267 (E_RNA) where: Base-Base interactions energy: -417.395 where: short stacking energy: -163.420 Base-Backbone interact. energy: -2.791 local terms energy: -214.187626 where: bonds (distance) C4'-P energy: -46.118 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.851 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -48.237 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -760.504358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.504358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.104358 (E_RNA) where: Base-Base interactions energy: -417.567 where: short stacking energy: -160.538 Base-Backbone interact. energy: -3.360 local terms energy: -208.177258 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -45.147 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -757.226543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.226543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.226543 (E_RNA) where: Base-Base interactions energy: -420.841 where: short stacking energy: -167.624 Base-Backbone interact. energy: -1.989 local terms energy: -208.396845 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -42.418 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -757.680346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.680346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.880346 (E_RNA) where: Base-Base interactions energy: -417.038 where: short stacking energy: -162.580 Base-Backbone interact. energy: -2.946 local terms energy: -209.896435 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -42.507 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -760.138878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.138878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.338878 (E_RNA) where: Base-Base interactions energy: -416.719 where: short stacking energy: -171.130 Base-Backbone interact. energy: -2.993 local terms energy: -212.626894 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -40.815 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -49.185 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: 8, replica: 10 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -744.877132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.877132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.877132 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -154.748 Base-Backbone interact. energy: -2.945 local terms energy: -199.773598 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -742.631182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.631182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.831182 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -156.157 Base-Backbone interact. energy: -2.982 local terms energy: -202.838053 where: bonds (distance) C4'-P energy: -43.853 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -44.822 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -680.756996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.756996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.556996 (E_RNA) where: Base-Base interactions energy: -361.190 where: short stacking energy: -142.064 Base-Backbone interact. energy: -2.908 local terms energy: -201.459111 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -37.531 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: -115.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -768.921919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.921919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.321919 (E_RNA) where: Base-Base interactions energy: -424.616 where: short stacking energy: -163.435 Base-Backbone interact. energy: -2.957 local terms energy: -211.748649 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: -129.600 (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: 380 Temperature: 0.950000 Total energy: -762.011577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.011577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.611577 (E_RNA) where: Base-Base interactions energy: -418.421 where: short stacking energy: -165.404 Base-Backbone interact. energy: -3.316 local terms energy: -208.874170 where: bonds (distance) C4'-P energy: -45.269 bonds (distance) P-C4' energy: -41.390 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -44.436 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: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -764.205525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.805525 (E_RNA) where: Base-Base interactions energy: -422.699 where: short stacking energy: -162.046 Base-Backbone interact. energy: -1.626 local terms energy: -208.480849 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -45.416 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: -131.400 (S_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: 380 Temperature: 1.050000 Total energy: -754.687565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.687565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.687565 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -160.926 Base-Backbone interact. energy: -2.609 local terms energy: -212.358785 where: bonds (distance) C4'-P energy: -45.203 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -763.481524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.481524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.681524 (E_RNA) where: Base-Base interactions energy: -421.741 where: short stacking energy: -166.760 Base-Backbone interact. energy: -1.607 local terms energy: -212.333028 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -746.134250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.134250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.734250 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -158.673 Base-Backbone interact. energy: -1.291 local terms energy: -205.297758 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -40.892 flat angles C4'-P-C4' energy: -43.019 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -44.471 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: 7, replica: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -753.331732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.331732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.731732 (E_RNA) where: Base-Base interactions energy: -409.864 where: short stacking energy: -163.149 Base-Backbone interact. energy: -2.915 local terms energy: -210.952576 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: -129.600 (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: 380 Temperature: 1.250000 Total energy: -754.455418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.455418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.655418 (E_RNA) where: Base-Base interactions energy: -416.342 where: short stacking energy: -162.157 Base-Backbone interact. energy: -2.744 local terms energy: -207.569335 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.883 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -45.720 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: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -745.828785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.828785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.028785 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -161.515 Base-Backbone interact. energy: -2.684 local terms energy: -206.868876 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -37.642 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: -127.800 (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: 380 Temperature: 1.350000 Total energy: -674.292883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.292883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692883 (E_RNA) where: Base-Base interactions energy: -356.013 where: short stacking energy: -144.193 Base-Backbone interact. energy: -3.751 local terms energy: -202.928608 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: -111.600 (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: 381 Temperature: 0.900000 Total energy: -774.646613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.646613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.046613 (E_RNA) where: Base-Base interactions energy: -425.762 where: short stacking energy: -165.159 Base-Backbone interact. energy: -3.006 local terms energy: -216.278174 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -45.026 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: 2, replica: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -765.400960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.400960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.000960 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -158.939 Base-Backbone interact. energy: -3.197 local terms energy: -216.233145 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -46.681 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: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -762.223864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.223864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.623864 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -168.420 Base-Backbone interact. energy: -3.854 local terms energy: -203.293875 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -40.206 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -47.935 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: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -756.862450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.862450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.462450 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -162.350 Base-Backbone interact. energy: -4.072 local terms energy: -205.604075 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -45.802 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: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -762.863261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.863261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.863261 (E_RNA) where: Base-Base interactions energy: -421.398 where: short stacking energy: -166.320 Base-Backbone interact. energy: -2.452 local terms energy: -213.013448 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -42.945 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -751.497027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.497027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.697027 (E_RNA) where: Base-Base interactions energy: -414.627 where: short stacking energy: -162.988 Base-Backbone interact. energy: -2.804 local terms energy: -206.266707 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -44.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -749.973068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.973068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.573068 (E_RNA) where: Base-Base interactions energy: -409.933 where: short stacking energy: -158.438 Base-Backbone interact. energy: -3.923 local terms energy: -204.716759 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -42.129 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: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -738.583358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.583358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.783358 (E_RNA) where: Base-Base interactions energy: -406.031 where: short stacking energy: -155.616 Base-Backbone interact. energy: -2.968 local terms energy: -201.784414 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -40.841 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: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -748.337845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.337845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.137845 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -154.723 Base-Backbone interact. energy: -3.260 local terms energy: -205.098807 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.473 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -691.877168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.877168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.277168 (E_RNA) where: Base-Base interactions energy: -371.941 where: short stacking energy: -148.544 Base-Backbone interact. energy: -3.112 local terms energy: -205.224854 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -38.835 flat angles P-C4'-P energy: -32.425 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: -111.600 (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: 382 Temperature: 0.900000 Total energy: -767.534604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.534604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.734604 (E_RNA) where: Base-Base interactions energy: -422.888 where: short stacking energy: -170.637 Base-Backbone interact. energy: -3.179 local terms energy: -213.667240 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -33.227 tors. eta vs tors. theta energy: -48.207 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -772.888236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.888236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.088236 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -167.111 Base-Backbone interact. energy: -2.913 local terms energy: -214.315340 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -767.243536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.243536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.443536 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -165.358 Base-Backbone interact. energy: -2.982 local terms energy: -215.916238 where: bonds (distance) C4'-P energy: -46.499 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -43.218 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -45.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -760.760936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.760936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.160936 (E_RNA) where: Base-Base interactions energy: -412.286 where: short stacking energy: -161.956 Base-Backbone interact. energy: -2.746 local terms energy: -216.129072 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.946 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -46.695 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: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -765.382770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.382770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.582770 (E_RNA) where: Base-Base interactions energy: -430.461 where: short stacking energy: -170.771 Base-Backbone interact. energy: -3.489 local terms energy: -203.632775 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -42.372 flat angles C4'-P-C4' energy: -38.576 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -46.833 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -748.959960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.959960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.159960 (E_RNA) where: Base-Base interactions energy: -411.002 where: short stacking energy: -149.925 Base-Backbone interact. energy: -3.131 local terms energy: -207.027220 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -43.140 flat angles C4'-P-C4' energy: -41.060 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -757.600836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.600836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.800836 (E_RNA) where: Base-Base interactions energy: -425.621 where: short stacking energy: -166.819 Base-Backbone interact. energy: -2.816 local terms energy: -201.364014 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -39.491 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -750.265720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.265720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.465720 (E_RNA) where: Base-Base interactions energy: -416.021 where: short stacking energy: -158.288 Base-Backbone interact. energy: -2.504 local terms energy: -203.940505 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -754.063046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.063046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.063046 (E_RNA) where: Base-Base interactions energy: -412.295 where: short stacking energy: -162.604 Base-Backbone interact. energy: -2.831 local terms energy: -212.937502 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -677.952835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.952835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352835 (E_RNA) where: Base-Base interactions energy: -360.032 where: short stacking energy: -152.806 Base-Backbone interact. energy: -2.966 local terms energy: -203.354952 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -32.503 tors. eta vs tors. theta energy: -41.407 Dist. restrs. and SS energy: -111.600 (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: 383 Temperature: 0.900000 Total energy: -773.314216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.314216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.514216 (E_RNA) where: Base-Base interactions energy: -427.703 where: short stacking energy: -166.390 Base-Backbone interact. energy: -3.691 local terms energy: -214.120135 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -43.223 flat angles P-C4'-P energy: -34.779 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: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -774.004729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.004729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.204729 (E_RNA) where: Base-Base interactions energy: -427.860 where: short stacking energy: -166.540 Base-Backbone interact. energy: -3.118 local terms energy: -215.227203 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -43.927 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: -127.800 (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: 383 Temperature: 1.000000 Total energy: -766.967610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.967610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.167610 (E_RNA) where: Base-Base interactions energy: -425.278 where: short stacking energy: -172.516 Base-Backbone interact. energy: -3.148 local terms energy: -210.741105 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -34.207 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: -127.800 (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: 383 Temperature: 1.050000 Total energy: -760.586453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.586453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.786453 (E_RNA) where: Base-Base interactions energy: -419.429 where: short stacking energy: -166.605 Base-Backbone interact. energy: -2.974 local terms energy: -210.383351 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -41.154 flat angles P-C4'-P energy: -34.641 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -127.800 (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: 383 Temperature: 1.100000 Total energy: -748.399650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.399650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.599650 (E_RNA) where: Base-Base interactions energy: -413.305 where: short stacking energy: -165.239 Base-Backbone interact. energy: -4.001 local terms energy: -203.294256 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -46.286 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: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -757.995479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.995479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.795479 (E_RNA) where: Base-Base interactions energy: -417.811 where: short stacking energy: -163.377 Base-Backbone interact. energy: -3.085 local terms energy: -203.899576 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -40.649 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -33.451 tors. eta vs tors. theta energy: -48.013 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -752.223390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.223390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.423390 (E_RNA) where: Base-Base interactions energy: -415.101 where: short stacking energy: -164.608 Base-Backbone interact. energy: -4.154 local terms energy: -205.168281 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -42.516 flat angles P-C4'-P energy: -31.083 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: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -751.927056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.927056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.127056 (E_RNA) where: Base-Base interactions energy: -417.786 where: short stacking energy: -163.002 Base-Backbone interact. energy: -2.639 local terms energy: -203.701948 where: bonds (distance) C4'-P energy: -43.492 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -41.620 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -748.301635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.301635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.501635 (E_RNA) where: Base-Base interactions energy: -418.586 where: short stacking energy: -165.355 Base-Backbone interact. energy: -2.987 local terms energy: -198.928198 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -43.635 flat angles P-C4'-P energy: -31.815 tors. eta vs tors. theta energy: -46.209 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -699.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.980893 (E_RNA) where: Base-Base interactions energy: -381.728 where: short stacking energy: -154.172 Base-Backbone interact. energy: -2.823 local terms energy: -203.430511 where: bonds (distance) C4'-P energy: -40.904 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -40.987 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: -111.600 (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: 384 Temperature: 0.900000 Total energy: -774.804301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.804301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.004301 (E_RNA) where: Base-Base interactions energy: -426.732 where: short stacking energy: -167.927 Base-Backbone interact. energy: -3.073 local terms energy: -217.199923 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -773.672639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.672639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.872639 (E_RNA) where: Base-Base interactions energy: -426.383 where: short stacking energy: -166.076 Base-Backbone interact. energy: -2.675 local terms energy: -216.815111 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -46.933 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: 3, replica: 5 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -762.157508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.157508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.357508 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -167.012 Base-Backbone interact. energy: -5.625 local terms energy: -209.676740 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -45.093 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -760.935692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.935692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.135692 (E_RNA) where: Base-Base interactions energy: -416.513 where: short stacking energy: -165.852 Base-Backbone interact. energy: -3.042 local terms energy: -213.580035 where: bonds (distance) C4'-P energy: -47.855 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -32.729 tors. eta vs tors. theta energy: -48.594 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: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -771.640657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.640657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.840657 (E_RNA) where: Base-Base interactions energy: -421.595 where: short stacking energy: -168.349 Base-Backbone interact. energy: -2.986 local terms energy: -219.259537 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -48.669 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -756.679438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.679438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.279438 (E_RNA) where: Base-Base interactions energy: -413.870 where: short stacking energy: -168.753 Base-Backbone interact. energy: -3.101 local terms energy: -208.307671 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -42.312 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -43.593 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: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -752.824087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.824087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.224087 (E_RNA) where: Base-Base interactions energy: -414.141 where: short stacking energy: -165.565 Base-Backbone interact. energy: -2.992 local terms energy: -206.091121 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -750.625119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.625119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.825119 (E_RNA) where: Base-Base interactions energy: -413.652 where: short stacking energy: -160.569 Base-Backbone interact. energy: -3.054 local terms energy: -206.119899 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -32.473 tors. eta vs tors. theta energy: -43.758 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: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -749.962345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.962345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.162345 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -162.570 Base-Backbone interact. energy: -2.991 local terms energy: -204.898017 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -44.676 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -690.895388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.895388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.495388 (E_RNA) where: Base-Base interactions energy: -372.549 where: short stacking energy: -157.680 Base-Backbone interact. energy: -2.971 local terms energy: -201.975741 where: bonds (distance) C4'-P energy: -41.079 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -40.939 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -43.651 Dist. restrs. and SS energy: -113.400 (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: 385 Temperature: 0.900000 Total energy: -777.276248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.276248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.476248 (E_RNA) where: Base-Base interactions energy: -429.273 where: short stacking energy: -168.770 Base-Backbone interact. energy: -3.604 local terms energy: -216.599158 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -33.637 tors. eta vs tors. theta energy: -46.551 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: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -763.077561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.077561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.077561 (E_RNA) where: Base-Base interactions energy: -427.121 where: short stacking energy: -174.750 Base-Backbone interact. energy: -2.961 local terms energy: -206.995854 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -42.310 flat angles P-C4'-P energy: -34.903 tors. eta vs tors. theta energy: -46.343 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -771.475033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.475033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.875033 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -165.008 Base-Backbone interact. energy: -2.932 local terms energy: -216.267938 where: bonds (distance) C4'-P energy: -47.549 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -34.841 tors. eta vs tors. theta energy: -46.859 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: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -758.806518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.806518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.006518 (E_RNA) where: Base-Base interactions energy: -422.995 where: short stacking energy: -167.060 Base-Backbone interact. energy: -3.586 local terms energy: -204.425389 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -758.620043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.620043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.820043 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -159.154 Base-Backbone interact. energy: -3.006 local terms energy: -213.786175 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: -127.800 (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: 385 Temperature: 1.150000 Total energy: -761.210592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.210592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.410592 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -168.077 Base-Backbone interact. energy: -3.528 local terms energy: -211.054900 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -753.172213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.172213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.172213 (E_RNA) where: Base-Base interactions energy: -415.240 where: short stacking energy: -162.757 Base-Backbone interact. energy: -2.123 local terms energy: -209.809050 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -745.823459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.823459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.023459 (E_RNA) where: Base-Base interactions energy: -409.486 where: short stacking energy: -158.422 Base-Backbone interact. energy: -2.756 local terms energy: -205.781203 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -30.689 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -740.382818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.382818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.582818 (E_RNA) where: Base-Base interactions energy: -408.323 where: short stacking energy: -159.443 Base-Backbone interact. energy: -4.675 local terms energy: -199.585253 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -41.002 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -686.673348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.673348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.873348 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -147.613 Base-Backbone interact. energy: -2.958 local terms energy: -208.982729 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -31.038 tors. eta vs tors. theta energy: -45.049 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: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -770.688770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.688770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.888770 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -165.940 Base-Backbone interact. energy: -3.025 local terms energy: -215.384479 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -34.837 tors. eta vs tors. theta energy: -46.315 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: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -764.899012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.899012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.699012 (E_RNA) where: Base-Base interactions energy: -415.197 where: short stacking energy: -161.411 Base-Backbone interact. energy: -4.258 local terms energy: -212.244049 where: bonds (distance) C4'-P energy: -44.465 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -46.953 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: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -764.122252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.122252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.322252 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -164.352 Base-Backbone interact. energy: -3.490 local terms energy: -212.951485 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -34.917 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -767.380594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.380594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.580594 (E_RNA) where: Base-Base interactions energy: -424.858 where: short stacking energy: -169.113 Base-Backbone interact. energy: -2.976 local terms energy: -211.746950 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -44.551 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -754.988617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.988617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.188617 (E_RNA) where: Base-Base interactions energy: -412.348 where: short stacking energy: -159.343 Base-Backbone interact. energy: -3.019 local terms energy: -211.821786 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -34.933 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: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -756.338917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.338917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.538917 (E_RNA) where: Base-Base interactions energy: -419.073 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.314 local terms energy: -209.152250 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.730 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: -127.800 (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: 386 Temperature: 1.200000 Total energy: -748.716033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.716033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.916033 (E_RNA) where: Base-Base interactions energy: -405.468 where: short stacking energy: -162.916 Base-Backbone interact. energy: -4.661 local terms energy: -210.787044 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -32.365 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -750.282048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.282048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.482048 (E_RNA) where: Base-Base interactions energy: -414.221 where: short stacking energy: -162.214 Base-Backbone interact. energy: -2.903 local terms energy: -205.358541 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.176 flat angles C4'-P-C4' energy: -41.697 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -45.632 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: 9, replica: 2 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -743.381541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.381541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.581541 (E_RNA) where: Base-Base interactions energy: -405.164 where: short stacking energy: -160.324 Base-Backbone interact. energy: -3.280 local terms energy: -207.138320 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -40.793 flat angles P-C4'-P energy: -29.601 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -735.275727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.275727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.475727 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -152.225 Base-Backbone interact. energy: -3.522 local terms energy: -207.821264 where: bonds (distance) C4'-P energy: -47.698 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -778.052143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.052143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.252143 (E_RNA) where: Base-Base interactions energy: -433.190 where: short stacking energy: -174.120 Base-Backbone interact. energy: -3.916 local terms energy: -213.146447 where: bonds (distance) C4'-P energy: -41.177 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: -127.800 (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: 387 Temperature: 0.950000 Total energy: -768.314424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.314424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.514424 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -169.602 Base-Backbone interact. energy: -2.834 local terms energy: -215.485876 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -756.821544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.821544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.221544 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -156.247 Base-Backbone interact. energy: -3.018 local terms energy: -217.391760 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -44.113 flat angles P-C4'-P energy: -35.089 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: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -761.573068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.573068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.773068 (E_RNA) where: Base-Base interactions energy: -417.668 where: short stacking energy: -166.492 Base-Backbone interact. energy: -2.940 local terms energy: -213.165242 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -42.030 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -47.731 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: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -764.446438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.446438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.646438 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -162.704 Base-Backbone interact. energy: -3.057 local terms energy: -215.901617 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -48.255 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -753.184045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.184045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.784045 (E_RNA) where: Base-Base interactions energy: -411.653 where: short stacking energy: -163.196 Base-Backbone interact. energy: -2.899 local terms energy: -207.231892 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -755.873710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.873710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.273710 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -162.905 Base-Backbone interact. energy: -3.672 local terms energy: -206.500183 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -46.535 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: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -746.171099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.171099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571099 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -158.668 Base-Backbone interact. energy: -2.431 local terms energy: -210.582197 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -34.175 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: -129.600 (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: 387 Temperature: 1.300000 Total energy: -737.072873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.072873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.072873 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -153.316 Base-Backbone interact. energy: -3.128 local terms energy: -205.723618 where: bonds (distance) C4'-P energy: -40.598 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -726.624833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.624833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.824833 (E_RNA) where: Base-Base interactions energy: -390.701 where: short stacking energy: -150.638 Base-Backbone interact. energy: -3.172 local terms energy: -204.951934 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -42.341 flat angles P-C4'-P energy: -31.684 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -766.304946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.304946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.504946 (E_RNA) where: Base-Base interactions energy: -427.293 where: short stacking energy: -172.340 Base-Backbone interact. energy: -2.998 local terms energy: -208.213831 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: -127.800 (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: 388 Temperature: 0.950000 Total energy: -776.226780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.226780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.426780 (E_RNA) where: Base-Base interactions energy: -427.858 where: short stacking energy: -171.877 Base-Backbone interact. energy: -2.764 local terms energy: -217.805148 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -48.988 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -764.852787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.852787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.052787 (E_RNA) where: Base-Base interactions energy: -419.727 where: short stacking energy: -168.131 Base-Backbone interact. energy: -2.922 local terms energy: -214.402811 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -41.875 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -47.711 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: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -757.632542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.632542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.632542 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -167.954 Base-Backbone interact. energy: -4.013 local terms energy: -210.646613 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -44.604 flat angles C4'-P-C4' energy: -41.877 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -756.383398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.383398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.783398 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -159.896 Base-Backbone interact. energy: -3.104 local terms energy: -211.901316 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -45.326 flat angles P-C4'-P energy: -30.994 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: 6, replica: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -760.150758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.150758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.350758 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -170.199 Base-Backbone interact. energy: -2.947 local terms energy: -205.397543 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -127.800 (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: 388 Temperature: 1.200000 Total energy: -753.104620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.104620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.304620 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -158.097 Base-Backbone interact. energy: -2.489 local terms energy: -209.758005 where: bonds (distance) C4'-P energy: -45.712 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -31.090 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -745.006802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.006802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.206802 (E_RNA) where: Base-Base interactions energy: -406.274 where: short stacking energy: -160.391 Base-Backbone interact. energy: -3.776 local terms energy: -207.155820 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -33.054 tors. eta vs tors. theta energy: -45.278 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: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -730.928278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.928278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.128278 (E_RNA) where: Base-Base interactions energy: -401.297 where: short stacking energy: -153.775 Base-Backbone interact. energy: -1.796 local terms energy: -200.034946 where: bonds (distance) C4'-P energy: -45.930 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -41.906 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: -127.800 (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: 388 Temperature: 1.350000 Total energy: -731.175326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.175326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.975326 (E_RNA) where: Base-Base interactions energy: -402.005 where: short stacking energy: -147.371 Base-Backbone interact. energy: -3.365 local terms energy: -201.605653 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -39.286 flat angles C4'-P-C4' energy: -39.394 flat angles P-C4'-P energy: -31.187 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -774.221211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.221211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.421211 (E_RNA) where: Base-Base interactions energy: -429.802 where: short stacking energy: -168.460 Base-Backbone interact. energy: -1.962 local terms energy: -214.656528 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -42.848 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -51.038 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -769.023981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.023981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.223981 (E_RNA) where: Base-Base interactions energy: -424.784 where: short stacking energy: -169.658 Base-Backbone interact. energy: -3.703 local terms energy: -212.736952 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -43.846 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -33.445 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -777.704745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.704745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.304745 (E_RNA) where: Base-Base interactions energy: -426.189 where: short stacking energy: -169.079 Base-Backbone interact. energy: -3.409 local terms energy: -216.706286 where: bonds (distance) C4'-P energy: -47.666 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -42.241 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: -131.400 (S_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: 389 Temperature: 1.050000 Total energy: -764.826954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.826954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.626954 (E_RNA) where: Base-Base interactions energy: -414.898 where: short stacking energy: -155.166 Base-Backbone interact. energy: -3.482 local terms energy: -213.247040 where: bonds (distance) C4'-P energy: -46.039 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -749.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.165440 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -157.513 Base-Backbone interact. energy: -3.992 local terms energy: -207.124450 where: bonds (distance) C4'-P energy: -45.414 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -43.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -755.695258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.695258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.895258 (E_RNA) where: Base-Base interactions energy: -417.022 where: short stacking energy: -168.392 Base-Backbone interact. energy: -3.345 local terms energy: -207.528691 where: bonds (distance) C4'-P energy: -44.900 bonds (distance) P-C4' energy: -38.505 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -760.758159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.758159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.758159 (E_RNA) where: Base-Base interactions energy: -422.942 where: short stacking energy: -166.155 Base-Backbone interact. energy: -2.986 local terms energy: -208.830524 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -34.273 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -757.592896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.592896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.592896 (E_RNA) where: Base-Base interactions energy: -417.594 where: short stacking energy: -164.433 Base-Backbone interact. energy: -3.050 local terms energy: -210.949552 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.643 flat angles C4'-P-C4' energy: -42.035 flat angles P-C4'-P energy: -34.058 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -747.208629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.208629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.408629 (E_RNA) where: Base-Base interactions energy: -415.191 where: short stacking energy: -159.877 Base-Backbone interact. energy: -3.368 local terms energy: -200.849726 where: bonds (distance) C4'-P energy: -40.433 bonds (distance) P-C4' energy: -42.269 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -723.987963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.987963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.787963 (E_RNA) where: Base-Base interactions energy: -388.219 where: short stacking energy: -146.242 Base-Backbone interact. energy: -3.277 local terms energy: -199.291688 where: bonds (distance) C4'-P energy: -44.200 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -30.845 tors. eta vs tors. theta energy: -38.477 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: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -769.302173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.302173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.502173 (E_RNA) where: Base-Base interactions energy: -429.776 where: short stacking energy: -172.725 Base-Backbone interact. energy: -0.751 local terms energy: -210.974510 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -43.419 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -51.161 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: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -771.860626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.860626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.060626 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -169.290 Base-Backbone interact. energy: -3.365 local terms energy: -214.282113 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -42.079 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -46.347 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: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -769.597734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.597734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.597734 (E_RNA) where: Base-Base interactions energy: -425.725 where: short stacking energy: -167.268 Base-Backbone interact. energy: -2.889 local terms energy: -214.983776 where: bonds (distance) C4'-P energy: -43.472 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -45.525 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -761.914996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.914996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.314996 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -154.754 Base-Backbone interact. energy: -3.114 local terms energy: -203.474640 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -41.049 flat angles C4'-P-C4' energy: -40.879 flat angles P-C4'-P energy: -32.732 tors. eta vs tors. theta energy: -41.986 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: 5, replica: 2 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -758.924203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.924203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.124203 (E_RNA) where: Base-Base interactions energy: -416.027 where: short stacking energy: -162.233 Base-Backbone interact. energy: -3.614 local terms energy: -211.484034 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -45.457 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -46.550 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -748.273213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.273213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.273213 (E_RNA) where: Base-Base interactions energy: -410.215 where: short stacking energy: -162.062 Base-Backbone interact. energy: -3.117 local terms energy: -208.940680 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -43.683 flat angles P-C4'-P energy: -32.267 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: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -761.479890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.479890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.679890 (E_RNA) where: Base-Base interactions energy: -423.918 where: short stacking energy: -167.435 Base-Backbone interact. energy: -2.913 local terms energy: -206.848975 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -42.482 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -748.520728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.520728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.720728 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -160.727 Base-Backbone interact. energy: -2.935 local terms energy: -206.252237 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -753.209196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.209196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.209196 (E_RNA) where: Base-Base interactions energy: -418.037 where: short stacking energy: -162.060 Base-Backbone interact. energy: -3.976 local terms energy: -205.196495 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -43.141 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -745.370362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.370362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.170362 (E_RNA) where: Base-Base interactions energy: -408.250 where: short stacking energy: -158.014 Base-Backbone interact. energy: -2.877 local terms energy: -201.043366 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -42.199 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: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -769.648720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.648720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.648720 (E_RNA) where: Base-Base interactions energy: -428.830 where: short stacking energy: -169.308 Base-Backbone interact. energy: -3.007 local terms energy: -211.811424 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -41.629 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -773.079002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.079002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.279002 (E_RNA) where: Base-Base interactions energy: -428.780 where: short stacking energy: -169.957 Base-Backbone interact. energy: -1.233 local terms energy: -215.265783 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -43.066 flat angles P-C4'-P energy: -33.590 tors. eta vs tors. theta energy: -47.415 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: 3, replica: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -769.103610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.103610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.303610 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -166.307 Base-Backbone interact. energy: -2.920 local terms energy: -218.885630 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.617 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -50.420 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -766.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.864737 (E_RNA) where: Base-Base interactions energy: -425.010 where: short stacking energy: -167.069 Base-Backbone interact. energy: -3.052 local terms energy: -210.803095 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -31.504 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -757.713692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.713692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.113692 (E_RNA) where: Base-Base interactions energy: -417.167 where: short stacking energy: -165.011 Base-Backbone interact. energy: -3.028 local terms energy: -207.918286 where: bonds (distance) C4'-P energy: -44.377 bonds (distance) P-C4' energy: -42.484 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -34.603 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: -129.600 (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: 391 Temperature: 1.150000 Total energy: -756.761228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.761228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.961228 (E_RNA) where: Base-Base interactions energy: -421.696 where: short stacking energy: -165.295 Base-Backbone interact. energy: -3.003 local terms energy: -204.262574 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -740.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.127085 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -161.447 Base-Backbone interact. energy: -3.247 local terms energy: -201.855013 where: bonds (distance) C4'-P energy: -42.635 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -41.293 flat angles P-C4'-P energy: -31.483 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -754.241166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.241166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.241166 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -160.709 Base-Backbone interact. energy: -2.472 local terms energy: -212.499615 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -43.282 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -748.549619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.549619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.749619 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -161.271 Base-Backbone interact. energy: -3.038 local terms energy: -204.357833 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -42.832 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -741.251453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.251453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.451453 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -159.871 Base-Backbone interact. energy: -3.109 local terms energy: -204.217046 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -774.028843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.028843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.228843 (E_RNA) where: Base-Base interactions energy: -429.183 where: short stacking energy: -169.633 Base-Backbone interact. energy: -3.021 local terms energy: -214.024700 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -42.611 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: -127.800 (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: 392 Temperature: 0.950000 Total energy: -776.398393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.398393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.598393 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -166.681 Base-Backbone interact. energy: -3.473 local terms energy: -218.458727 where: bonds (distance) C4'-P energy: -46.928 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -42.853 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -49.911 Dist. restrs. and SS energy: -127.800 (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: 392 Temperature: 1.000000 Total energy: -770.211267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.211267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.411267 (E_RNA) where: Base-Base interactions energy: -425.024 where: short stacking energy: -168.610 Base-Backbone interact. energy: -3.442 local terms energy: -213.945954 where: bonds (distance) C4'-P energy: -44.147 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -48.648 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -765.507398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.507398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.507398 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -168.090 Base-Backbone interact. energy: -3.037 local terms energy: -211.544545 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.577 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -763.097680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.097680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.497680 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -164.871 Base-Backbone interact. energy: -3.183 local terms energy: -218.481414 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -45.091 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: -129.600 (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: 392 Temperature: 1.150000 Total energy: -750.334775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.334775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.934775 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -164.125 Base-Backbone interact. energy: -3.010 local terms energy: -209.517977 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -38.929 flat angles P-C4'-P energy: -32.160 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: 7, replica: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -754.682316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.682316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.682316 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -161.809 Base-Backbone interact. energy: -2.742 local terms energy: -210.944371 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -48.763 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -742.979799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.979799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.179799 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -160.160 Base-Backbone interact. energy: -2.190 local terms energy: -203.457518 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -39.677 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: -127.800 (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: 392 Temperature: 1.300000 Total energy: -749.510988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.510988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.910988 (E_RNA) where: Base-Base interactions energy: -407.342 where: short stacking energy: -161.222 Base-Backbone interact. energy: -3.136 local terms energy: -209.433056 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: -129.600 (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: 392 Temperature: 1.350000 Total energy: -737.903730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.903730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.903730 (E_RNA) where: Base-Base interactions energy: -412.579 where: short stacking energy: -162.911 Base-Backbone interact. energy: -2.933 local terms energy: -196.391580 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -40.541 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -766.860055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.860055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.060055 (E_RNA) where: Base-Base interactions energy: -426.232 where: short stacking energy: -166.377 Base-Backbone interact. energy: -3.012 local terms energy: -209.816755 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -39.144 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -770.660925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.660925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.860925 (E_RNA) where: Base-Base interactions energy: -424.269 where: short stacking energy: -166.421 Base-Backbone interact. energy: -3.352 local terms energy: -215.239957 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -43.763 flat angles C4'-P-C4' energy: -43.411 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -765.815494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.815494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.015494 (E_RNA) where: Base-Base interactions energy: -419.739 where: short stacking energy: -166.102 Base-Backbone interact. energy: -3.429 local terms energy: -214.847649 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -33.119 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -764.139516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.139516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.339516 (E_RNA) where: Base-Base interactions energy: -422.138 where: short stacking energy: -164.194 Base-Backbone interact. energy: -3.616 local terms energy: -210.585050 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -43.539 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -760.740633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.740633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.140633 (E_RNA) where: Base-Base interactions energy: -416.638 where: short stacking energy: -165.434 Base-Backbone interact. energy: -3.331 local terms energy: -211.171177 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -46.145 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -45.728 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: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -768.590286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.590286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.790286 (E_RNA) where: Base-Base interactions energy: -421.646 where: short stacking energy: -169.785 Base-Backbone interact. energy: -2.096 local terms energy: -217.048564 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -44.444 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -48.519 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: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -759.737835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.737835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.937835 (E_RNA) where: Base-Base interactions energy: -418.999 where: short stacking energy: -168.705 Base-Backbone interact. energy: -2.866 local terms energy: -210.073533 where: bonds (distance) C4'-P energy: -46.250 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -34.140 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -750.165179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.165179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.365179 (E_RNA) where: Base-Base interactions energy: -414.499 where: short stacking energy: -163.742 Base-Backbone interact. energy: -3.971 local terms energy: -203.894696 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -732.702897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.702897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.502897 (E_RNA) where: Base-Base interactions energy: -396.458 where: short stacking energy: -153.785 Base-Backbone interact. energy: -3.075 local terms energy: -199.969803 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -41.682 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -40.399 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: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -745.136802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.136802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.736802 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -162.145 Base-Backbone interact. energy: -2.012 local terms energy: -206.370141 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -44.725 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -770.896390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.896390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.096390 (E_RNA) where: Base-Base interactions energy: -424.951 where: short stacking energy: -168.664 Base-Backbone interact. energy: -2.965 local terms energy: -215.180297 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -42.233 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -48.736 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -770.182226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.182226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.382226 (E_RNA) where: Base-Base interactions energy: -429.612 where: short stacking energy: -170.905 Base-Backbone interact. energy: -2.248 local terms energy: -210.522286 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -42.729 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -766.922679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.922679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.122679 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -163.662 Base-Backbone interact. energy: -3.458 local terms energy: -210.585973 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -36.008 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: -127.800 (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: 394 Temperature: 1.050000 Total energy: -768.560741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.560741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.760741 (E_RNA) where: Base-Base interactions energy: -420.202 where: short stacking energy: -166.188 Base-Backbone interact. energy: -3.285 local terms energy: -217.273811 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: -127.800 (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: 394 Temperature: 1.100000 Total energy: -748.566493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.566493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.766493 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -162.854 Base-Backbone interact. energy: -0.886 local terms energy: -208.302255 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -127.800 (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: 394 Temperature: 1.150000 Total energy: -764.148536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.148536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.548536 (E_RNA) where: Base-Base interactions energy: -420.390 where: short stacking energy: -165.080 Base-Backbone interact. energy: -2.148 local terms energy: -212.010772 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -45.520 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: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -744.237998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.237998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.437998 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -153.579 Base-Backbone interact. energy: -4.151 local terms energy: -200.465267 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -41.564 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: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -757.478741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.478741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.678741 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -164.363 Base-Backbone interact. energy: -2.328 local terms energy: -205.268842 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -42.502 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -31.626 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: -127.800 (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: 394 Temperature: 1.300000 Total energy: -747.044114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.044114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.244114 (E_RNA) where: Base-Base interactions energy: -406.318 where: short stacking energy: -157.531 Base-Backbone interact. energy: -2.848 local terms energy: -210.078027 where: bonds (distance) C4'-P energy: -44.962 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -33.732 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -743.621503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.621503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.021503 (E_RNA) where: Base-Base interactions energy: -403.444 where: short stacking energy: -159.342 Base-Backbone interact. energy: -3.794 local terms energy: -206.783728 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -31.852 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -768.227953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.227953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.427953 (E_RNA) where: Base-Base interactions energy: -423.033 where: short stacking energy: -169.020 Base-Backbone interact. energy: -3.252 local terms energy: -214.142534 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: -127.800 (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: 395 Temperature: 0.950000 Total energy: -765.367360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.367360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.567360 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -165.394 Base-Backbone interact. energy: -2.943 local terms energy: -213.474061 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -44.183 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: -127.800 (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: 395 Temperature: 1.000000 Total energy: -759.328652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.328652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.528652 (E_RNA) where: Base-Base interactions energy: -421.245 where: short stacking energy: -167.772 Base-Backbone interact. energy: -3.056 local terms energy: -207.227702 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -32.947 tors. eta vs tors. theta energy: -43.819 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -758.737044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.737044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.337044 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -165.155 Base-Backbone interact. energy: -2.464 local terms energy: -210.436918 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -758.691983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.691983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.891983 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -164.099 Base-Backbone interact. energy: -2.926 local terms energy: -213.730770 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -752.467668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.467668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.667668 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -163.059 Base-Backbone interact. energy: -3.030 local terms energy: -215.447292 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -45.917 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -768.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.510290 (E_RNA) where: Base-Base interactions energy: -424.290 where: short stacking energy: -169.508 Base-Backbone interact. energy: -2.099 local terms energy: -214.121649 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -48.963 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -749.126343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.126343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.326343 (E_RNA) where: Base-Base interactions energy: -420.955 where: short stacking energy: -162.692 Base-Backbone interact. energy: -1.691 local terms energy: -198.680115 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -740.668288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.668288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.268288 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -158.528 Base-Backbone interact. energy: -2.999 local terms energy: -198.807775 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -41.873 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -45.120 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -735.037759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.037759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.237759 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -151.469 Base-Backbone interact. energy: -2.679 local terms energy: -206.659426 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -39.806 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -773.292772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.292772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.492772 (E_RNA) where: Base-Base interactions energy: -430.166 where: short stacking energy: -170.919 Base-Backbone interact. energy: -2.968 local terms energy: -212.359119 where: bonds (distance) C4'-P energy: -45.703 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -40.649 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -767.124600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.124600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.324600 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -164.118 Base-Backbone interact. energy: -2.942 local terms energy: -212.812836 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -43.746 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -44.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -770.930509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.930509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.130509 (E_RNA) where: Base-Base interactions energy: -427.100 where: short stacking energy: -169.181 Base-Backbone interact. energy: -3.226 local terms energy: -212.803744 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -32.881 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -764.721963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.721963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.721963 (E_RNA) where: Base-Base interactions energy: -420.750 where: short stacking energy: -165.302 Base-Backbone interact. energy: -2.763 local terms energy: -215.209402 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -45.150 flat angles P-C4'-P energy: -36.384 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: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -748.456536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.456536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.456536 (E_RNA) where: Base-Base interactions energy: -406.444 where: short stacking energy: -160.764 Base-Backbone interact. energy: -3.276 local terms energy: -212.736931 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -44.730 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -765.677591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.677591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.877591 (E_RNA) where: Base-Base interactions energy: -422.216 where: short stacking energy: -167.690 Base-Backbone interact. energy: -2.963 local terms energy: -212.699452 where: bonds (distance) C4'-P energy: -46.382 bonds (distance) P-C4' energy: -41.922 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -758.883627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.883627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.083627 (E_RNA) where: Base-Base interactions energy: -416.467 where: short stacking energy: -163.970 Base-Backbone interact. energy: -2.448 local terms energy: -212.168534 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -33.274 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -750.795279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.795279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.995279 (E_RNA) where: Base-Base interactions energy: -406.722 where: short stacking energy: -162.247 Base-Backbone interact. energy: -5.012 local terms energy: -211.261870 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -41.654 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: -127.800 (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: 396 Temperature: 1.300000 Total energy: -740.327329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.327329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.527329 (E_RNA) where: Base-Base interactions energy: -411.407 where: short stacking energy: -146.690 Base-Backbone interact. energy: -3.218 local terms energy: -197.901813 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -37.976 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -42.863 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: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -742.864928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.864928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.864928 (E_RNA) where: Base-Base interactions energy: -414.559 where: short stacking energy: -167.225 Base-Backbone interact. energy: -2.995 local terms energy: -199.310385 where: bonds (distance) C4'-P energy: -44.670 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -776.722049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.722049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.922049 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -171.563 Base-Backbone interact. energy: -2.554 local terms energy: -216.132765 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.199 flat angles P-C4'-P energy: -34.167 tors. eta vs tors. theta energy: -51.326 Dist. restrs. and SS energy: -127.800 (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: -771.708755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.708755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.908755 (E_RNA) where: Base-Base interactions energy: -425.713 where: short stacking energy: -167.662 Base-Backbone interact. energy: -2.956 local terms energy: -215.239763 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -41.291 flat angles P-C4'-P energy: -34.943 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: -127.800 (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: 397 Temperature: 1.000000 Total energy: -769.074618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.074618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.274618 (E_RNA) where: Base-Base interactions energy: -428.085 where: short stacking energy: -168.457 Base-Backbone interact. energy: -2.931 local terms energy: -210.258380 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -40.647 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -758.950913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.950913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.150913 (E_RNA) where: Base-Base interactions energy: -413.388 where: short stacking energy: -167.056 Base-Backbone interact. energy: -3.653 local terms energy: -214.109162 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -42.455 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -763.236060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.236060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.436060 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -167.060 Base-Backbone interact. energy: -1.128 local terms energy: -212.638004 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -41.281 flat angles P-C4'-P energy: -33.025 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: -127.800 (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: 397 Temperature: 1.150000 Total energy: -749.574795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.574795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.774795 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -156.034 Base-Backbone interact. energy: -2.915 local terms energy: -204.537528 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.733 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -752.098243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.098243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.098243 (E_RNA) where: Base-Base interactions energy: -419.599 where: short stacking energy: -162.069 Base-Backbone interact. energy: -1.602 local terms energy: -204.897553 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -742.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.275764 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -159.309 Base-Backbone interact. energy: -2.363 local terms energy: -207.640477 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -46.303 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: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -741.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.426539 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -159.664 Base-Backbone interact. energy: -3.064 local terms energy: -207.604925 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.450 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -746.328082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.328082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.328082 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -152.811 Base-Backbone interact. energy: -3.040 local terms energy: -209.086790 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -32.392 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -772.981238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.981238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.981238 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -169.049 Base-Backbone interact. energy: -2.983 local terms energy: -217.507657 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -45.921 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -763.738014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.738014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.938014 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -164.364 Base-Backbone interact. energy: -2.909 local terms energy: -214.430077 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -42.925 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -47.211 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: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -761.875590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.875590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.675590 (E_RNA) where: Base-Base interactions energy: -414.429 where: short stacking energy: -167.631 Base-Backbone interact. energy: -3.462 local terms energy: -210.784798 where: bonds (distance) C4'-P energy: -46.391 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -44.326 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -765.524582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.524582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.724582 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -167.296 Base-Backbone interact. energy: -2.939 local terms energy: -210.324576 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -44.926 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -753.672192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.672192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.072192 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -155.099 Base-Backbone interact. energy: -4.016 local terms energy: -207.062598 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -42.224 flat angles P-C4'-P energy: -34.097 tors. eta vs tors. theta energy: -41.324 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -743.735436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.735436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.335436 (E_RNA) where: Base-Base interactions energy: -403.497 where: short stacking energy: -153.440 Base-Backbone interact. energy: -2.897 local terms energy: -205.940887 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.318 flat angles P-C4'-P energy: -27.954 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -749.378544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.378544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.778544 (E_RNA) where: Base-Base interactions energy: -416.876 where: short stacking energy: -164.188 Base-Backbone interact. energy: -2.575 local terms energy: -200.328146 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -41.256 flat angles P-C4'-P energy: -30.175 tors. eta vs tors. theta energy: -47.253 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -733.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.195682 (E_RNA) where: Base-Base interactions energy: -403.807 where: short stacking energy: -154.146 Base-Backbone interact. energy: -3.213 local terms energy: -200.176093 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -32.458 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -746.866652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.866652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.066652 (E_RNA) where: Base-Base interactions energy: -416.458 where: short stacking energy: -162.667 Base-Backbone interact. energy: -2.952 local terms energy: -199.656930 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -31.500 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -737.825197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.825197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.825197 (E_RNA) where: Base-Base interactions energy: -402.632 where: short stacking energy: -163.467 Base-Backbone interact. energy: -2.690 local terms energy: -206.502791 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -772.022031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.022031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.222031 (E_RNA) where: Base-Base interactions energy: -432.171 where: short stacking energy: -171.420 Base-Backbone interact. energy: -3.008 local terms energy: -209.043013 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: -127.800 (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: 399 Temperature: 0.950000 Total energy: -764.410995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.410995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.010995 (E_RNA) where: Base-Base interactions energy: -412.117 where: short stacking energy: -161.983 Base-Backbone interact. energy: -3.309 local terms energy: -217.584855 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -49.905 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: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -766.210606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.210606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.610606 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -165.875 Base-Backbone interact. energy: -2.907 local terms energy: -214.015029 where: bonds (distance) C4'-P energy: -47.065 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -41.683 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -48.047 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -761.097415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.097415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.897415 (E_RNA) where: Base-Base interactions energy: -416.971 where: short stacking energy: -159.776 Base-Backbone interact. energy: -2.098 local terms energy: -208.829110 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -41.947 flat angles C4'-P-C4' energy: -44.402 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -753.278384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.278384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.478384 (E_RNA) where: Base-Base interactions energy: -415.133 where: short stacking energy: -162.322 Base-Backbone interact. energy: -2.981 local terms energy: -207.363653 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -732.956772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.956772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.356772 (E_RNA) where: Base-Base interactions energy: -403.780 where: short stacking energy: -154.534 Base-Backbone interact. energy: -3.436 local terms energy: -196.141113 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -36.622 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -45.885 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -751.232583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.232583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.432583 (E_RNA) where: Base-Base interactions energy: -418.122 where: short stacking energy: -160.294 Base-Backbone interact. energy: -3.437 local terms energy: -201.873212 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -39.171 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -44.204 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -742.048208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.048208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.448208 (E_RNA) where: Base-Base interactions energy: -404.088 where: short stacking energy: -155.512 Base-Backbone interact. energy: -3.687 local terms energy: -204.672619 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: -129.600 (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: 399 Temperature: 1.300000 Total energy: -728.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.685753 (E_RNA) where: Base-Base interactions energy: -393.862 where: short stacking energy: -152.536 Base-Backbone interact. energy: -3.542 local terms energy: -203.282250 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -31.322 tors. eta vs tors. theta energy: -42.387 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: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -740.297038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.297038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497038 (E_RNA) where: Base-Base interactions energy: -404.414 where: short stacking energy: -150.534 Base-Backbone interact. energy: -3.254 local terms energy: -204.829096 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -40.298 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -45.294 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: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -769.453873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.453873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.053873 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -165.129 Base-Backbone interact. energy: -2.930 local terms energy: -217.040039 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -44.698 flat angles P-C4'-P energy: -32.644 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: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -772.339381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.539381 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -167.865 Base-Backbone interact. energy: -3.581 local terms energy: -216.478660 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -766.961806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.161806 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -159.677 Base-Backbone interact. energy: -3.130 local terms energy: -211.863774 where: bonds (distance) C4'-P energy: -45.791 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.632 flat angles P-C4'-P energy: -33.742 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -757.625235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.625235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.825235 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -162.280 Base-Backbone interact. energy: -3.052 local terms energy: -210.550378 where: bonds (distance) C4'-P energy: -46.254 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: -127.800 (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: 400 Temperature: 1.100000 Total energy: -762.452239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.452239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.652239 (E_RNA) where: Base-Base interactions energy: -422.785 where: short stacking energy: -169.098 Base-Backbone interact. energy: -2.645 local terms energy: -209.222584 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -759.072434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.072434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.872434 (E_RNA) where: Base-Base interactions energy: -414.060 where: short stacking energy: -157.308 Base-Backbone interact. energy: -2.988 local terms energy: -208.823734 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -40.398 flat angles P-C4'-P energy: -32.219 tors. eta vs tors. theta energy: -46.140 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: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -756.311994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.311994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.511994 (E_RNA) where: Base-Base interactions energy: -415.108 where: short stacking energy: -164.939 Base-Backbone interact. energy: -2.923 local terms energy: -210.480711 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -31.686 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -740.338416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.338416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.938416 (E_RNA) where: Base-Base interactions energy: -403.443 where: short stacking energy: -153.106 Base-Backbone interact. energy: -3.039 local terms energy: -202.456657 where: bonds (distance) C4'-P energy: -40.889 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.636 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -747.520895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.520895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.720895 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -164.521 Base-Backbone interact. energy: -1.775 local terms energy: -199.899666 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: -127.800 (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: 400 Temperature: 1.350000 Total energy: -732.811563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.811563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.811563 (E_RNA) where: Base-Base interactions energy: -394.385 where: short stacking energy: -156.308 Base-Backbone interact. energy: -3.726 local terms energy: -208.699968 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -42.829 flat angles C4'-P-C4' energy: -42.564 flat angles P-C4'-P energy: -32.946 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: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -766.735954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.735954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.335954 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -162.676 Base-Backbone interact. energy: -3.523 local terms energy: -211.489867 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -46.728 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: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -774.505276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.505276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.705276 (E_RNA) where: Base-Base interactions energy: -427.178 where: short stacking energy: -168.101 Base-Backbone interact. energy: -2.662 local terms energy: -216.865575 where: bonds (distance) C4'-P energy: -45.790 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -43.159 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: -127.800 (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: 401 Temperature: 1.000000 Total energy: -768.670515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.670515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.870515 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -169.843 Base-Backbone interact. energy: -2.923 local terms energy: -212.636088 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -43.556 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -767.479731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.479731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.679731 (E_RNA) where: Base-Base interactions energy: -426.509 where: short stacking energy: -169.701 Base-Backbone interact. energy: -2.951 local terms energy: -210.219484 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -43.125 flat angles P-C4'-P energy: -33.592 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -766.746680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.746680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.946680 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -166.688 Base-Backbone interact. energy: -2.922 local terms energy: -211.929338 where: bonds (distance) C4'-P energy: -46.233 bonds (distance) P-C4' energy: -42.517 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -33.862 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -764.109189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.109189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.309189 (E_RNA) where: Base-Base interactions energy: -419.205 where: short stacking energy: -163.514 Base-Backbone interact. energy: -3.753 local terms energy: -213.351708 where: bonds (distance) C4'-P energy: -46.854 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -45.991 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -758.294610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.294610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.494610 (E_RNA) where: Base-Base interactions energy: -424.440 where: short stacking energy: -170.343 Base-Backbone interact. energy: -2.984 local terms energy: -203.070608 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -41.783 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -45.465 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: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -749.823042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.823042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.023042 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -158.117 Base-Backbone interact. energy: -3.969 local terms energy: -210.968519 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -44.636 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -741.863885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.863885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.463885 (E_RNA) where: Base-Base interactions energy: -404.688 where: short stacking energy: -153.939 Base-Backbone interact. energy: -3.019 local terms energy: -202.756591 where: bonds (distance) C4'-P energy: -43.579 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -43.657 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -747.381743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.381743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.581743 (E_RNA) where: Base-Base interactions energy: -416.498 where: short stacking energy: -163.401 Base-Backbone interact. energy: -1.826 local terms energy: -201.257557 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -42.209 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -776.950320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.950320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.150320 (E_RNA) where: Base-Base interactions energy: -428.053 where: short stacking energy: -167.117 Base-Backbone interact. energy: -3.272 local terms energy: -217.825082 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -35.796 tors. eta vs tors. theta energy: -47.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -768.841688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.841688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.441688 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -169.455 Base-Backbone interact. energy: -3.688 local terms energy: -214.050453 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -31.670 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -770.295250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.295250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.295250 (E_RNA) where: Base-Base interactions energy: -431.107 where: short stacking energy: -172.265 Base-Backbone interact. energy: -2.865 local terms energy: -210.323436 where: bonds (distance) C4'-P energy: -44.122 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -765.060207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.060207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.860207 (E_RNA) where: Base-Base interactions energy: -425.651 where: short stacking energy: -170.426 Base-Backbone interact. energy: -3.044 local terms energy: -212.165633 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: -124.200 (S_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: 402 Temperature: 1.100000 Total energy: -758.088104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.088104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.688104 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -163.092 Base-Backbone interact. energy: -3.024 local terms energy: -208.906740 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -47.685 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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -757.774341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.774341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.974341 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -159.745 Base-Backbone interact. energy: -2.869 local terms energy: -211.181403 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -754.374895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.374895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.374895 (E_RNA) where: Base-Base interactions energy: -419.559 where: short stacking energy: -164.772 Base-Backbone interact. energy: -2.966 local terms energy: -205.850204 where: bonds (distance) C4'-P energy: -37.766 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -747.644132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.644132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.644132 (E_RNA) where: Base-Base interactions energy: -407.758 where: short stacking energy: -156.432 Base-Backbone interact. energy: -2.604 local terms energy: -211.282716 where: bonds (distance) C4'-P energy: -47.335 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -746.809805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.809805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.009805 (E_RNA) where: Base-Base interactions energy: -402.523 where: short stacking energy: -158.136 Base-Backbone interact. energy: -3.051 local terms energy: -213.435815 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.588 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -46.812 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -741.992045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.992045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.992045 (E_RNA) where: Base-Base interactions energy: -411.721 where: short stacking energy: -164.590 Base-Backbone interact. energy: -3.164 local terms energy: -201.106841 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -775.704638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.704638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.904638 (E_RNA) where: Base-Base interactions energy: -426.134 where: short stacking energy: -167.261 Base-Backbone interact. energy: -3.760 local terms energy: -218.010985 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -44.976 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -45.934 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -771.270515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.270515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.470515 (E_RNA) where: Base-Base interactions energy: -425.353 where: short stacking energy: -169.132 Base-Backbone interact. energy: -3.570 local terms energy: -214.547247 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -43.576 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -49.200 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -764.386620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.386620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.986620 (E_RNA) where: Base-Base interactions energy: -418.319 where: short stacking energy: -168.071 Base-Backbone interact. energy: -3.061 local terms energy: -211.606645 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -46.783 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: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -757.222785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.222785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.822785 (E_RNA) where: Base-Base interactions energy: -414.921 where: short stacking energy: -164.452 Base-Backbone interact. energy: -2.744 local terms energy: -208.158731 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -44.627 flat angles P-C4'-P energy: -30.333 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -767.194307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.194307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.394307 (E_RNA) where: Base-Base interactions energy: -424.562 where: short stacking energy: -169.166 Base-Backbone interact. energy: -3.547 local terms energy: -211.285488 where: bonds (distance) C4'-P energy: -46.092 bonds (distance) P-C4' energy: -43.627 flat angles C4'-P-C4' energy: -39.685 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -757.794588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.794588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.794588 (E_RNA) where: Base-Base interactions energy: -419.416 where: short stacking energy: -167.147 Base-Backbone interact. energy: -1.430 local terms energy: -210.948701 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -748.864391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.864391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.264391 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -155.171 Base-Backbone interact. energy: -2.938 local terms energy: -203.681931 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -31.393 tors. eta vs tors. theta energy: -44.771 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: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -757.056126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.056126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.256126 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -160.163 Base-Backbone interact. energy: -2.926 local terms energy: -206.824777 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -736.517475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.517475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.117475 (E_RNA) where: Base-Base interactions energy: -401.999 where: short stacking energy: -156.231 Base-Backbone interact. energy: -5.351 local terms energy: -197.767247 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -41.828 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: -131.400 (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: 403 Temperature: 1.350000 Total energy: -744.033201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.033201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.633201 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -147.212 Base-Backbone interact. energy: -1.836 local terms energy: -208.519099 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -42.766 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -33.252 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -771.331718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.331718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.331718 (E_RNA) where: Base-Base interactions energy: -430.349 where: short stacking energy: -170.762 Base-Backbone interact. energy: -2.477 local terms energy: -212.504940 where: bonds (distance) C4'-P energy: -44.731 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -772.622903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.622903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.822903 (E_RNA) where: Base-Base interactions energy: -428.041 where: short stacking energy: -169.126 Base-Backbone interact. energy: -1.853 local terms energy: -214.928937 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -762.334062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.334062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.534062 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -163.305 Base-Backbone interact. energy: -3.687 local terms energy: -214.205434 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -32.365 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: 4, replica: 1 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -752.815051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.815051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.015051 (E_RNA) where: Base-Base interactions energy: -410.620 where: short stacking energy: -169.196 Base-Backbone interact. energy: -3.234 local terms energy: -211.161729 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -762.004858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.004858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.204858 (E_RNA) where: Base-Base interactions energy: -421.888 where: short stacking energy: -168.108 Base-Backbone interact. energy: -2.950 local terms energy: -209.366944 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -42.461 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -44.530 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -753.040252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.040252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.240252 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -160.649 Base-Backbone interact. energy: -3.037 local terms energy: -207.085525 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -45.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -755.336292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.336292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.736292 (E_RNA) where: Base-Base interactions energy: -413.000 where: short stacking energy: -156.168 Base-Backbone interact. energy: -3.045 local terms energy: -209.690891 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -39.367 flat angles P-C4'-P energy: -33.078 tors. eta vs tors. theta energy: -46.566 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: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -760.467728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.467728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.667728 (E_RNA) where: Base-Base interactions energy: -424.234 where: short stacking energy: -169.603 Base-Backbone interact. energy: -2.289 local terms energy: -206.144637 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -41.770 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -44.961 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: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -748.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.612910 (E_RNA) where: Base-Base interactions energy: -414.386 where: short stacking energy: -161.284 Base-Backbone interact. energy: -3.462 local terms energy: -202.765006 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -40.516 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -746.310913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.310913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.510913 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -168.983 Base-Backbone interact. energy: -1.681 local terms energy: -194.860827 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -44.050 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -767.768057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.768057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.968057 (E_RNA) where: Base-Base interactions energy: -424.210 where: short stacking energy: -168.691 Base-Backbone interact. energy: -3.288 local terms energy: -212.469628 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -48.552 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: 2, replica: 4 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -764.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.746261 (E_RNA) where: Base-Base interactions energy: -421.311 where: short stacking energy: -168.062 Base-Backbone interact. energy: -3.889 local terms energy: -209.546247 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -44.310 flat angles C4'-P-C4' energy: -42.342 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: -129.600 (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: 405 Temperature: 1.000000 Total energy: -775.511261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.511261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.711261 (E_RNA) where: Base-Base interactions energy: -428.604 where: short stacking energy: -167.227 Base-Backbone interact. energy: -2.845 local terms energy: -216.262137 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -758.615944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.615944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.815944 (E_RNA) where: Base-Base interactions energy: -420.762 where: short stacking energy: -165.910 Base-Backbone interact. energy: -2.584 local terms energy: -207.469224 where: bonds (distance) C4'-P energy: -44.772 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -33.077 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -762.340825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.340825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.540825 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -165.205 Base-Backbone interact. energy: -3.020 local terms energy: -213.544564 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -46.188 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: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -767.766038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.766038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.966038 (E_RNA) where: Base-Base interactions energy: -422.865 where: short stacking energy: -169.427 Base-Backbone interact. energy: -2.022 local terms energy: -215.078458 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -43.571 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -47.075 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: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -748.793819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.793819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.793819 (E_RNA) where: Base-Base interactions energy: -414.825 where: short stacking energy: -162.151 Base-Backbone interact. energy: -2.549 local terms energy: -205.419727 where: bonds (distance) C4'-P energy: -40.391 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -44.751 flat angles P-C4'-P energy: -32.284 tors. eta vs tors. theta energy: -46.740 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -753.518264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.518264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.318264 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -163.220 Base-Backbone interact. energy: -3.227 local terms energy: -209.195676 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -42.710 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: -133.200 (S_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: 405 Temperature: 1.300000 Total energy: -745.392379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.392379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.592379 (E_RNA) where: Base-Base interactions energy: -409.569 where: short stacking energy: -158.950 Base-Backbone interact. energy: -2.877 local terms energy: -205.146676 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -41.348 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -46.769 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -733.096524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.096524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.496524 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -152.328 Base-Backbone interact. energy: -2.893 local terms energy: -199.193102 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -39.151 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -32.218 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: -129.600 (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: 406 Temperature: 0.900000 Total energy: -764.853267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.853267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.053267 (E_RNA) where: Base-Base interactions energy: -422.851 where: short stacking energy: -165.970 Base-Backbone interact. energy: -3.000 local terms energy: -211.202453 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -44.708 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -761.636389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.636389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.236389 (E_RNA) where: Base-Base interactions energy: -415.483 where: short stacking energy: -158.225 Base-Backbone interact. energy: -3.015 local terms energy: -211.738463 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -44.758 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -44.204 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: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -773.927244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.927244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.127244 (E_RNA) where: Base-Base interactions energy: -427.728 where: short stacking energy: -171.547 Base-Backbone interact. energy: -3.361 local terms energy: -215.038410 where: bonds (distance) C4'-P energy: -45.463 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -43.774 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -48.157 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: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -768.927814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.927814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.127814 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -165.401 Base-Backbone interact. energy: -2.976 local terms energy: -215.356413 where: bonds (distance) C4'-P energy: -46.899 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.486 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -759.772894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.772894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.372894 (E_RNA) where: Base-Base interactions energy: -422.413 where: short stacking energy: -160.565 Base-Backbone interact. energy: -1.380 local terms energy: -204.580542 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -32.056 tors. eta vs tors. theta energy: -43.390 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: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -761.742944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.742944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.942944 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -170.922 Base-Backbone interact. energy: -2.977 local terms energy: -203.291257 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -47.233 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -741.589129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.589129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.789129 (E_RNA) where: Base-Base interactions energy: -399.609 where: short stacking energy: -157.290 Base-Backbone interact. energy: -2.952 local terms energy: -211.227799 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -41.915 flat angles P-C4'-P energy: -32.626 tors. eta vs tors. theta energy: -45.041 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -746.857584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.857584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.057584 (E_RNA) where: Base-Base interactions energy: -411.156 where: short stacking energy: -164.501 Base-Backbone interact. energy: -3.112 local terms energy: -204.789962 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -43.340 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -740.849823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.849823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.049823 (E_RNA) where: Base-Base interactions energy: -409.485 where: short stacking energy: -160.884 Base-Backbone interact. energy: -3.022 local terms energy: -200.542377 where: bonds (distance) C4'-P energy: -44.312 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -44.166 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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -751.343590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.343590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.543590 (E_RNA) where: Base-Base interactions energy: -416.813 where: short stacking energy: -162.576 Base-Backbone interact. energy: -3.014 local terms energy: -203.716532 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -40.410 flat angles C4'-P-C4' energy: -41.212 flat angles P-C4'-P energy: -30.593 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -760.143310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.143310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.943310 (E_RNA) where: Base-Base interactions energy: -408.326 where: short stacking energy: -165.520 Base-Backbone interact. energy: -3.451 local terms energy: -215.166937 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -44.067 flat angles C4'-P-C4' energy: -43.694 flat angles P-C4'-P energy: -33.284 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -770.524351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.524351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.724351 (E_RNA) where: Base-Base interactions energy: -426.866 where: short stacking energy: -163.626 Base-Backbone interact. energy: -3.359 local terms energy: -212.499088 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -765.208179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.208179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.408179 (E_RNA) where: Base-Base interactions energy: -419.494 where: short stacking energy: -167.177 Base-Backbone interact. energy: -3.460 local terms energy: -214.453927 where: bonds (distance) C4'-P energy: -44.929 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: -127.800 (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: 407 Temperature: 1.050000 Total energy: -761.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.150017 (E_RNA) where: Base-Base interactions energy: -421.692 where: short stacking energy: -162.531 Base-Backbone interact. energy: -3.067 local terms energy: -207.390629 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -41.615 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -765.812622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.812622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.012622 (E_RNA) where: Base-Base interactions energy: -425.265 where: short stacking energy: -167.377 Base-Backbone interact. energy: -2.959 local terms energy: -209.788751 where: bonds (distance) C4'-P energy: -45.108 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -43.607 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -757.949990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.949990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.149990 (E_RNA) where: Base-Base interactions energy: -420.459 where: short stacking energy: -166.344 Base-Backbone interact. energy: -2.230 local terms energy: -207.460695 where: bonds (distance) C4'-P energy: -45.311 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -46.915 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: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -736.566834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.566834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.566834 (E_RNA) where: Base-Base interactions energy: -400.741 where: short stacking energy: -158.043 Base-Backbone interact. energy: -2.304 local terms energy: -207.522124 where: bonds (distance) C4'-P energy: -42.453 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -29.839 tors. eta vs tors. theta energy: -47.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -738.034343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.034343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.234343 (E_RNA) where: Base-Base interactions energy: -397.952 where: short stacking energy: -155.744 Base-Backbone interact. energy: -3.202 local terms energy: -209.080591 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -740.939570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.939570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.939570 (E_RNA) where: Base-Base interactions energy: -410.191 where: short stacking energy: -162.521 Base-Backbone interact. energy: -3.995 local terms energy: -200.753697 where: bonds (distance) C4'-P energy: -43.369 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -41.729 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -751.827679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.827679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.027679 (E_RNA) where: Base-Base interactions energy: -408.966 where: short stacking energy: -157.680 Base-Backbone interact. energy: -2.533 local terms energy: -212.528159 where: bonds (distance) C4'-P energy: -48.108 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -42.391 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -769.024055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.024055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.224055 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -169.273 Base-Backbone interact. energy: -2.952 local terms energy: -211.835811 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -45.118 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: -127.800 (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: 408 Temperature: 0.950000 Total energy: -761.366988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.366988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.366988 (E_RNA) where: Base-Base interactions energy: -425.909 where: short stacking energy: -167.520 Base-Backbone interact. energy: -2.179 local terms energy: -207.279179 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -39.501 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -45.668 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -766.919574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.919574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.119574 (E_RNA) where: Base-Base interactions energy: -423.885 where: short stacking energy: -165.832 Base-Backbone interact. energy: -2.966 local terms energy: -212.268257 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -42.073 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -35.071 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -755.828306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.828306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.028306 (E_RNA) where: Base-Base interactions energy: -417.332 where: short stacking energy: -167.999 Base-Backbone interact. energy: -3.062 local terms energy: -207.633778 where: bonds (distance) C4'-P energy: -41.049 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -34.316 tors. eta vs tors. theta energy: -48.877 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: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -760.912421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.912421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.112421 (E_RNA) where: Base-Base interactions energy: -417.670 where: short stacking energy: -162.136 Base-Backbone interact. energy: -2.963 local terms energy: -212.479552 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -43.919 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -45.694 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -752.450792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.450792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.250792 (E_RNA) where: Base-Base interactions energy: -412.336 where: short stacking energy: -163.776 Base-Backbone interact. energy: -2.816 local terms energy: -204.098111 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -38.451 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -747.512280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.512280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.912280 (E_RNA) where: Base-Base interactions energy: -407.850 where: short stacking energy: -156.564 Base-Backbone interact. energy: -3.275 local terms energy: -206.787434 where: bonds (distance) C4'-P energy: -42.553 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -40.576 flat angles P-C4'-P energy: -33.884 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -728.385502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.385502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.985502 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -143.088 Base-Backbone interact. energy: -3.245 local terms energy: -196.384820 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -41.283 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -32.694 tors. eta vs tors. theta energy: -38.495 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: 9, replica: 6 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -751.309685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.309685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.309685 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -157.057 Base-Backbone interact. energy: -3.155 local terms energy: -207.828916 where: bonds (distance) C4'-P energy: -44.202 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -737.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.067689 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -158.170 Base-Backbone interact. energy: -0.207 local terms energy: -198.852146 where: bonds (distance) C4'-P energy: -41.944 bonds (distance) P-C4' energy: -42.125 flat angles C4'-P-C4' energy: -43.651 flat angles P-C4'-P energy: -28.955 tors. eta vs tors. theta energy: -42.176 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -775.320982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.320982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.520982 (E_RNA) where: Base-Base interactions energy: -432.199 where: short stacking energy: -171.752 Base-Backbone interact. energy: -2.926 local terms energy: -212.395702 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -44.414 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: -127.800 (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: 409 Temperature: 0.950000 Total energy: -772.923539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.923539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.123539 (E_RNA) where: Base-Base interactions energy: -423.706 where: short stacking energy: -167.560 Base-Backbone interact. energy: -3.451 local terms energy: -217.966575 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -47.811 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: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -761.652869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.652869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.652869 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -165.279 Base-Backbone interact. energy: -3.093 local terms energy: -212.270992 where: bonds (distance) C4'-P energy: -44.498 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.610 flat angles P-C4'-P energy: -32.453 tors. eta vs tors. theta energy: -47.956 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: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -761.252432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.252432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.452432 (E_RNA) where: Base-Base interactions energy: -417.784 where: short stacking energy: -165.672 Base-Backbone interact. energy: -3.088 local terms energy: -212.579993 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -43.753 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -762.202132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.202132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.202132 (E_RNA) where: Base-Base interactions energy: -427.077 where: short stacking energy: -169.816 Base-Backbone interact. energy: -3.118 local terms energy: -206.007047 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -747.471151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.471151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.471151 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -164.198 Base-Backbone interact. energy: -3.322 local terms energy: -204.428817 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -747.121354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.121354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.921354 (E_RNA) where: Base-Base interactions energy: -405.969 where: short stacking energy: -155.352 Base-Backbone interact. energy: -3.172 local terms energy: -204.780598 where: bonds (distance) C4'-P energy: -45.322 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -747.178556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.178556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.178556 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -160.211 Base-Backbone interact. energy: -3.834 local terms energy: -206.480342 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -44.341 flat angles P-C4'-P energy: -30.228 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -737.028945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.028945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.628945 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -157.564 Base-Backbone interact. energy: -3.806 local terms energy: -205.072957 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -27.491 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: 10, replica: 8 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -738.993728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.993728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593728 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -156.889 Base-Backbone interact. energy: -3.081 local terms energy: -210.133054 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -43.436 flat angles C4'-P-C4' energy: -43.156 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -45.356 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -775.444492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.444492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.644492 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -169.433 Base-Backbone interact. energy: -3.290 local terms energy: -214.672474 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -45.254 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -47.233 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: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -764.947062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.947062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.947062 (E_RNA) where: Base-Base interactions energy: -422.407 where: short stacking energy: -167.476 Base-Backbone interact. energy: -2.952 local terms energy: -213.587434 where: bonds (distance) C4'-P energy: -46.051 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -767.609004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.609004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.809004 (E_RNA) where: Base-Base interactions energy: -422.478 where: short stacking energy: -165.678 Base-Backbone interact. energy: -3.117 local terms energy: -214.214343 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -44.267 flat angles P-C4'-P energy: -32.760 tors. eta vs tors. theta energy: -48.025 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: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -762.980586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.980586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.180586 (E_RNA) where: Base-Base interactions energy: -419.146 where: short stacking energy: -167.171 Base-Backbone interact. energy: -2.218 local terms energy: -213.815947 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -758.385591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.385591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.585591 (E_RNA) where: Base-Base interactions energy: -415.958 where: short stacking energy: -163.483 Base-Backbone interact. energy: -3.230 local terms energy: -211.397812 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.295 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: -127.800 (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: 410 Temperature: 1.150000 Total energy: -763.312826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.312826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.712826 (E_RNA) where: Base-Base interactions energy: -416.303 where: short stacking energy: -164.668 Base-Backbone interact. energy: -3.545 local terms energy: -213.865328 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -31.577 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: -129.600 (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: 410 Temperature: 1.200000 Total energy: -756.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.709842 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -170.840 Base-Backbone interact. energy: -1.874 local terms energy: -205.473484 where: bonds (distance) C4'-P energy: -41.790 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -742.619763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.619763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.819763 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -158.055 Base-Backbone interact. energy: -1.772 local terms energy: -207.106644 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -42.630 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -46.121 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -741.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.262011 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -154.401 Base-Backbone interact. energy: -2.305 local terms energy: -202.507573 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -37.226 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -736.864481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.864481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.864481 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -164.959 Base-Backbone interact. energy: -2.655 local terms energy: -201.607642 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -40.731 flat angles C4'-P-C4' energy: -42.762 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -773.619463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.619463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.819463 (E_RNA) where: Base-Base interactions energy: -426.879 where: short stacking energy: -170.150 Base-Backbone interact. energy: -2.956 local terms energy: -215.983672 where: bonds (distance) C4'-P energy: -45.023 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -47.831 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: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -770.374098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.374098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.574098 (E_RNA) where: Base-Base interactions energy: -425.806 where: short stacking energy: -169.209 Base-Backbone interact. energy: -3.134 local terms energy: -213.633736 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -43.177 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -769.830613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.830613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.030613 (E_RNA) where: Base-Base interactions energy: -427.638 where: short stacking energy: -168.577 Base-Backbone interact. energy: -3.122 local terms energy: -211.270058 where: bonds (distance) C4'-P energy: -42.230 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -44.511 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -47.399 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: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -747.100142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.100142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.700142 (E_RNA) where: Base-Base interactions energy: -404.496 where: short stacking energy: -155.430 Base-Backbone interact. energy: -3.022 local terms energy: -208.182141 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -41.945 flat angles P-C4'-P energy: -33.277 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: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -762.543006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.543006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.743006 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -167.241 Base-Backbone interact. energy: -2.801 local terms energy: -208.594041 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -31.588 tors. eta vs tors. theta energy: -49.216 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: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -752.769977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.769977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.969977 (E_RNA) where: Base-Base interactions energy: -411.600 where: short stacking energy: -166.882 Base-Backbone interact. energy: -3.462 local terms energy: -209.907617 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: -127.800 (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: 411 Temperature: 1.200000 Total energy: -746.146623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.146623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.346623 (E_RNA) where: Base-Base interactions energy: -410.364 where: short stacking energy: -164.201 Base-Backbone interact. energy: -2.341 local terms energy: -205.641615 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -41.335 flat angles P-C4'-P energy: -29.404 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: -127.800 (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: 411 Temperature: 1.250000 Total energy: -749.069021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.069021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.869021 (E_RNA) where: Base-Base interactions energy: -406.916 where: short stacking energy: -159.976 Base-Backbone interact. energy: -3.564 local terms energy: -205.389843 where: bonds (distance) C4'-P energy: -45.981 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -31.344 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -740.159046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.159046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.159046 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -160.628 Base-Backbone interact. energy: -2.938 local terms energy: -206.982768 where: bonds (distance) C4'-P energy: -46.767 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -41.647 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -48.085 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -739.755073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.755073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.155073 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -150.498 Base-Backbone interact. energy: -2.950 local terms energy: -207.431648 where: bonds (distance) C4'-P energy: -44.594 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -40.548 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: -129.600 (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: 412 Temperature: 0.900000 Total energy: -768.213403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.213403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.413403 (E_RNA) where: Base-Base interactions energy: -430.134 where: short stacking energy: -169.698 Base-Backbone interact. energy: 0.645 local terms energy: -210.924570 where: bonds (distance) C4'-P energy: -45.628 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -45.682 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: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -779.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.255475 (E_RNA) where: Base-Base interactions energy: -428.116 where: short stacking energy: -168.832 Base-Backbone interact. energy: -2.943 local terms energy: -220.197269 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -45.226 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -48.778 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -771.601093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.601093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.801093 (E_RNA) where: Base-Base interactions energy: -424.500 where: short stacking energy: -167.438 Base-Backbone interact. energy: -2.947 local terms energy: -216.353830 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -48.040 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: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -761.366894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.366894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.566894 (E_RNA) where: Base-Base interactions energy: -428.674 where: short stacking energy: -162.924 Base-Backbone interact. energy: -3.524 local terms energy: -201.369082 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -41.334 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: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -749.588889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.588889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.788889 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -162.173 Base-Backbone interact. energy: -3.116 local terms energy: -211.601592 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -45.639 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: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -757.301367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.301367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.701367 (E_RNA) where: Base-Base interactions energy: -411.944 where: short stacking energy: -160.134 Base-Backbone interact. energy: -3.092 local terms energy: -212.664641 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -34.552 tors. eta vs tors. theta energy: -43.730 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -733.758116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.758116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.958116 (E_RNA) where: Base-Base interactions energy: -399.774 where: short stacking energy: -151.389 Base-Backbone interact. energy: -2.972 local terms energy: -203.211515 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -29.598 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -752.812139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.812139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.012139 (E_RNA) where: Base-Base interactions energy: -407.629 where: short stacking energy: -159.101 Base-Backbone interact. energy: -2.930 local terms energy: -214.453635 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -36.281 tors. eta vs tors. theta energy: -45.442 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -726.931785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.931785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.931785 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -151.052 Base-Backbone interact. energy: -3.724 local terms energy: -203.195576 where: bonds (distance) C4'-P energy: -45.194 bonds (distance) P-C4' energy: -41.686 flat angles C4'-P-C4' energy: -43.311 flat angles P-C4'-P energy: -33.265 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -733.844561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.844561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.444561 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -150.467 Base-Backbone interact. energy: -2.912 local terms energy: -198.927131 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -28.073 tors. eta vs tors. theta energy: -44.375 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -773.927291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.927291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.127291 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -167.276 Base-Backbone interact. energy: -3.044 local terms energy: -219.746096 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -44.499 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.687 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -761.885445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.885445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.085445 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -166.801 Base-Backbone interact. energy: -3.160 local terms energy: -207.614585 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -41.429 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -45.522 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: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -775.627188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.627188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.827188 (E_RNA) where: Base-Base interactions energy: -428.901 where: short stacking energy: -170.462 Base-Backbone interact. energy: -2.022 local terms energy: -216.903642 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -767.688201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.088201 (E_RNA) where: Base-Base interactions energy: -427.294 where: short stacking energy: -156.305 Base-Backbone interact. energy: -3.728 local terms energy: -207.066153 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -43.657 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: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -750.946499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.946499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.146499 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -162.816 Base-Backbone interact. energy: -3.383 local terms energy: -208.575622 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -32.299 tors. eta vs tors. theta energy: -47.028 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: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -756.210644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.210644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.210644 (E_RNA) where: Base-Base interactions energy: -416.170 where: short stacking energy: -166.185 Base-Backbone interact. energy: -3.009 local terms energy: -211.031478 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.093 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -756.302645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.302645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.502645 (E_RNA) where: Base-Base interactions energy: -424.818 where: short stacking energy: -164.445 Base-Backbone interact. energy: -1.888 local terms energy: -201.796499 where: bonds (distance) C4'-P energy: -41.021 bonds (distance) P-C4' energy: -43.060 flat angles C4'-P-C4' energy: -40.416 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -46.490 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -738.398841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.398841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.598841 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -159.939 Base-Backbone interact. energy: -2.933 local terms energy: -206.775789 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -42.195 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: 9, replica: 4 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -741.811814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.811814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.611814 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -152.993 Base-Backbone interact. energy: -3.265 local terms energy: -201.085251 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -30.816 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -745.948060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.948060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.348060 (E_RNA) where: Base-Base interactions energy: -417.272 where: short stacking energy: -163.835 Base-Backbone interact. energy: -2.980 local terms energy: -196.095992 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -39.980 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: -129.600 (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: 414 Temperature: 0.900000 Total energy: -768.697037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.697037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.897037 (E_RNA) where: Base-Base interactions energy: -423.445 where: short stacking energy: -167.319 Base-Backbone interact. energy: -2.295 local terms energy: -215.157040 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -774.734537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.734537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.934537 (E_RNA) where: Base-Base interactions energy: -428.748 where: short stacking energy: -170.547 Base-Backbone interact. energy: -2.888 local terms energy: -215.298323 where: bonds (distance) C4'-P energy: -45.115 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -46.753 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -771.860570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.860570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.260570 (E_RNA) where: Base-Base interactions energy: -424.669 where: short stacking energy: -167.780 Base-Backbone interact. energy: -2.506 local terms energy: -215.085603 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -43.362 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -34.108 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: -129.600 (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: 414 Temperature: 1.050000 Total energy: -764.632154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.632154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.832154 (E_RNA) where: Base-Base interactions energy: -417.971 where: short stacking energy: -161.474 Base-Backbone interact. energy: -3.718 local terms energy: -215.143385 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -34.489 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -749.996977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.996977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.196977 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -158.453 Base-Backbone interact. energy: -3.443 local terms energy: -206.803758 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -44.415 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -33.262 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: 6, replica: 6 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -752.555884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.555884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.955884 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.219 local terms energy: -206.812733 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.160 flat angles P-C4'-P energy: -31.411 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -754.872755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.872755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.272755 (E_RNA) where: Base-Base interactions energy: -416.550 where: short stacking energy: -166.749 Base-Backbone interact. energy: -3.074 local terms energy: -205.648700 where: bonds (distance) C4'-P energy: -44.502 bonds (distance) P-C4' energy: -39.155 flat angles C4'-P-C4' energy: -44.288 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -46.258 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -743.592029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.592029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.992029 (E_RNA) where: Base-Base interactions energy: -410.627 where: short stacking energy: -161.014 Base-Backbone interact. energy: -1.727 local terms energy: -201.638293 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -37.316 flat angles P-C4'-P energy: -34.965 tors. eta vs tors. theta energy: -42.981 Dist. restrs. and SS energy: -129.600 (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: 414 Temperature: 1.300000 Total energy: -741.351148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.351148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.551148 (E_RNA) where: Base-Base interactions energy: -408.205 where: short stacking energy: -155.391 Base-Backbone interact. energy: -3.404 local terms energy: -201.942051 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -39.278 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -738.280946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.280946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.080946 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -154.923 Base-Backbone interact. energy: -2.974 local terms energy: -207.882440 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -32.582 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -770.305786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.305786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.305786 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -170.131 Base-Backbone interact. energy: -2.967 local terms energy: -212.827038 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -774.555207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.555207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.755207 (E_RNA) where: Base-Base interactions energy: -427.777 where: short stacking energy: -168.224 Base-Backbone interact. energy: -3.338 local terms energy: -215.640719 where: bonds (distance) C4'-P energy: -46.685 bonds (distance) P-C4' energy: -40.266 flat angles C4'-P-C4' energy: -42.950 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -49.803 Dist. restrs. and SS energy: -127.800 (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: 415 Temperature: 1.000000 Total energy: -764.849032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.849032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.049032 (E_RNA) where: Base-Base interactions energy: -425.543 where: short stacking energy: -166.271 Base-Backbone interact. energy: -3.146 local terms energy: -208.360532 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -30.360 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -754.849323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.849323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.049323 (E_RNA) where: Base-Base interactions energy: -412.664 where: short stacking energy: -164.271 Base-Backbone interact. energy: -2.908 local terms energy: -211.477025 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -762.901753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.901753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.101753 (E_RNA) where: Base-Base interactions energy: -418.981 where: short stacking energy: -162.585 Base-Backbone interact. energy: -2.828 local terms energy: -213.292376 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -47.211 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -758.946233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.946233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.946233 (E_RNA) where: Base-Base interactions energy: -421.133 where: short stacking energy: -164.507 Base-Backbone interact. energy: -2.950 local terms energy: -208.862464 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -42.963 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -753.074124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.074124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.274124 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -162.734 Base-Backbone interact. energy: -3.855 local terms energy: -206.252911 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -30.841 tors. eta vs tors. theta energy: -47.900 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: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -758.568568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.568568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.768568 (E_RNA) where: Base-Base interactions energy: -416.123 where: short stacking energy: -166.158 Base-Backbone interact. energy: -2.980 local terms energy: -211.665556 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -40.352 flat angles C4'-P-C4' energy: -45.021 flat angles P-C4'-P energy: -33.789 tors. eta vs tors. theta energy: -47.756 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -735.679468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.679468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.479468 (E_RNA) where: Base-Base interactions energy: -395.406 where: short stacking energy: -149.351 Base-Backbone interact. energy: -3.009 local terms energy: -204.063763 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -42.724 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -41.052 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: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -741.385532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.385532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.585532 (E_RNA) where: Base-Base interactions energy: -402.747 where: short stacking energy: -145.572 Base-Backbone interact. energy: -2.997 local terms energy: -207.841808 where: bonds (distance) C4'-P energy: -45.347 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -33.512 tors. eta vs tors. theta energy: -43.489 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -769.473964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.473964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.073964 (E_RNA) where: Base-Base interactions energy: -423.178 where: short stacking energy: -165.821 Base-Backbone interact. energy: -2.485 local terms energy: -212.411524 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -45.155 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -45.257 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -763.368837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.368837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.568837 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -165.647 Base-Backbone interact. energy: -2.971 local terms energy: -207.933448 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -45.416 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: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -766.716594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.716594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.916594 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -167.893 Base-Backbone interact. energy: -3.561 local terms energy: -214.601537 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -49.254 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -756.254355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.254355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.254355 (E_RNA) where: Base-Base interactions energy: -418.838 where: short stacking energy: -163.913 Base-Backbone interact. energy: -2.954 local terms energy: -208.461831 where: bonds (distance) C4'-P energy: -43.836 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -759.432452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.432452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.632452 (E_RNA) where: Base-Base interactions energy: -421.838 where: short stacking energy: -167.349 Base-Backbone interact. energy: -3.391 local terms energy: -206.402787 where: bonds (distance) C4'-P energy: -42.494 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -754.763906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.763906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.963906 (E_RNA) where: Base-Base interactions energy: -415.953 where: short stacking energy: -161.689 Base-Backbone interact. energy: -3.176 local terms energy: -207.834893 where: bonds (distance) C4'-P energy: -38.698 bonds (distance) P-C4' energy: -45.691 flat angles C4'-P-C4' energy: -42.068 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -47.908 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -764.044644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.044644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.044644 (E_RNA) where: Base-Base interactions energy: -417.807 where: short stacking energy: -162.400 Base-Backbone interact. energy: -3.473 local terms energy: -216.764841 where: bonds (distance) C4'-P energy: -47.185 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -44.021 flat angles P-C4'-P energy: -35.094 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -746.211130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.211130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.411130 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -155.985 Base-Backbone interact. energy: -3.448 local terms energy: -211.904094 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -750.541081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.541081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.741081 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -151.985 Base-Backbone interact. energy: -2.178 local terms energy: -206.222145 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -41.598 flat angles C4'-P-C4' energy: -43.436 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -45.331 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -744.324924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.324924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.924924 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -156.277 Base-Backbone interact. energy: -3.081 local terms energy: -207.450768 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -30.729 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: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -774.379076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.579076 (E_RNA) where: Base-Base interactions energy: -429.908 where: short stacking energy: -170.552 Base-Backbone interact. energy: -2.986 local terms energy: -213.685317 where: bonds (distance) C4'-P energy: -45.248 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -41.927 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -767.079754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.079754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.279754 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -158.942 Base-Backbone interact. energy: -3.002 local terms energy: -213.914083 where: bonds (distance) C4'-P energy: -47.541 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -45.553 flat angles P-C4'-P energy: -31.592 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: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -770.423963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.423963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.623963 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -165.523 Base-Backbone interact. energy: -3.111 local terms energy: -217.480888 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -45.176 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: -127.800 (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: 417 Temperature: 1.050000 Total energy: -763.291943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.291943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.491943 (E_RNA) where: Base-Base interactions energy: -424.334 where: short stacking energy: -167.425 Base-Backbone interact. energy: -3.223 local terms energy: -207.934684 where: bonds (distance) C4'-P energy: -46.307 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: -127.800 (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: 417 Temperature: 1.100000 Total energy: -752.629089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.629089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.829089 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -163.409 Base-Backbone interact. energy: -3.529 local terms energy: -214.244789 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -43.756 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -47.722 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -763.303273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.303273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.503273 (E_RNA) where: Base-Base interactions energy: -419.646 where: short stacking energy: -167.734 Base-Backbone interact. energy: -2.913 local terms energy: -212.943708 where: bonds (distance) C4'-P energy: -46.688 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -34.582 tors. eta vs tors. theta energy: -45.661 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -750.133459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.133459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.133459 (E_RNA) where: Base-Base interactions energy: -410.252 where: short stacking energy: -162.088 Base-Backbone interact. energy: -3.139 local terms energy: -210.742115 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -750.733797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.733797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.733797 (E_RNA) where: Base-Base interactions energy: -416.143 where: short stacking energy: -172.457 Base-Backbone interact. energy: -2.574 local terms energy: -206.016504 where: bonds (distance) C4'-P energy: -40.293 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -744.715077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.715077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.915077 (E_RNA) where: Base-Base interactions energy: -406.698 where: short stacking energy: -163.317 Base-Backbone interact. energy: -2.987 local terms energy: -207.229942 where: bonds (distance) C4'-P energy: -43.302 bonds (distance) P-C4' energy: -43.922 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -34.404 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -736.017062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.017062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.217062 (E_RNA) where: Base-Base interactions energy: -396.262 where: short stacking energy: -158.192 Base-Backbone interact. energy: -4.729 local terms energy: -207.226234 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -769.869120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.069120 (E_RNA) where: Base-Base interactions energy: -425.181 where: short stacking energy: -170.840 Base-Backbone interact. energy: -2.942 local terms energy: -213.946386 where: bonds (distance) C4'-P energy: -47.389 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -46.326 Dist. restrs. and SS energy: -127.800 (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: 418 Temperature: 0.950000 Total energy: -766.721999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.721999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.921999 (E_RNA) where: Base-Base interactions energy: -422.723 where: short stacking energy: -167.572 Base-Backbone interact. energy: -3.304 local terms energy: -212.895583 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -44.691 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: 3, replica: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -768.051515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.051515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.251515 (E_RNA) where: Base-Base interactions energy: -421.468 where: short stacking energy: -166.951 Base-Backbone interact. energy: -3.644 local terms energy: -215.139105 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -761.660633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.660633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.860633 (E_RNA) where: Base-Base interactions energy: -420.654 where: short stacking energy: -167.772 Base-Backbone interact. energy: -3.030 local terms energy: -210.176717 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -765.835056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.835056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.035056 (E_RNA) where: Base-Base interactions energy: -425.801 where: short stacking energy: -166.248 Base-Backbone interact. energy: -4.416 local terms energy: -207.817573 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -32.076 tors. eta vs tors. theta energy: -43.077 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -764.108579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.108579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.308579 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -171.520 Base-Backbone interact. energy: -0.199 local terms energy: -209.485627 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -40.562 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -749.779612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.779612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.979612 (E_RNA) where: Base-Base interactions energy: -415.262 where: short stacking energy: -160.668 Base-Backbone interact. energy: -2.782 local terms energy: -203.936011 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -40.265 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: -127.800 (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: 418 Temperature: 1.250000 Total energy: -742.882930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.882930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.082930 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -157.694 Base-Backbone interact. energy: -3.512 local terms energy: -206.119250 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.457 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.140 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -753.026423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.026423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.226423 (E_RNA) where: Base-Base interactions energy: -415.376 where: short stacking energy: -168.015 Base-Backbone interact. energy: -2.893 local terms energy: -206.957129 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -45.044 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: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -746.006202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.006202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.206202 (E_RNA) where: Base-Base interactions energy: -413.419 where: short stacking energy: -159.365 Base-Backbone interact. energy: -3.057 local terms energy: -201.730169 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -40.065 flat angles P-C4'-P energy: -32.570 tors. eta vs tors. theta energy: -47.925 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -770.789108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.789108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.989108 (E_RNA) where: Base-Base interactions energy: -425.168 where: short stacking energy: -168.108 Base-Backbone interact. energy: -3.352 local terms energy: -214.469261 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -34.836 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -777.676545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.676545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.876545 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -172.432 Base-Backbone interact. energy: -2.968 local terms energy: -215.951614 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -763.610247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.610247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.810247 (E_RNA) where: Base-Base interactions energy: -417.198 where: short stacking energy: -161.945 Base-Backbone interact. energy: -2.670 local terms energy: -215.942116 where: bonds (distance) C4'-P energy: -47.550 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -43.050 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: -127.800 (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: -763.627884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.627884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.627884 (E_RNA) where: Base-Base interactions energy: -422.814 where: short stacking energy: -165.833 Base-Backbone interact. energy: -2.980 local terms energy: -211.834008 where: bonds (distance) C4'-P energy: -44.432 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -760.554846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.554846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.754846 (E_RNA) where: Base-Base interactions energy: -418.630 where: short stacking energy: -161.408 Base-Backbone interact. energy: -1.796 local terms energy: -212.328861 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -41.341 flat angles P-C4'-P energy: -33.604 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: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -754.276150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.276150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.476150 (E_RNA) where: Base-Base interactions energy: -419.915 where: short stacking energy: -164.706 Base-Backbone interact. energy: -1.642 local terms energy: -204.918841 where: bonds (distance) C4'-P energy: -42.201 bonds (distance) P-C4' energy: -42.249 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -33.118 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -758.567614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.567614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.767614 (E_RNA) where: Base-Base interactions energy: -415.918 where: short stacking energy: -167.155 Base-Backbone interact. energy: -3.586 local terms energy: -211.263766 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -40.890 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -49.863 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -749.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.726384 (E_RNA) where: Base-Base interactions energy: -409.349 where: short stacking energy: -158.778 Base-Backbone interact. energy: -2.796 local terms energy: -209.580885 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -44.432 flat angles P-C4'-P energy: -33.769 tors. eta vs tors. theta energy: -44.758 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -743.238739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.238739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.438739 (E_RNA) where: Base-Base interactions energy: -405.770 where: short stacking energy: -150.837 Base-Backbone interact. energy: -2.984 local terms energy: -206.684752 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -44.554 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -43.857 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -744.566610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.566610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.766610 (E_RNA) where: Base-Base interactions energy: -408.094 where: short stacking energy: -158.972 Base-Backbone interact. energy: -2.128 local terms energy: -206.544658 where: bonds (distance) C4'-P energy: -43.880 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -43.969 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -774.249947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.249947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.449947 (E_RNA) where: Base-Base interactions energy: -429.064 where: short stacking energy: -169.452 Base-Backbone interact. energy: -3.115 local terms energy: -214.271371 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -45.932 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -45.883 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: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -775.274505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.274505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.474505 (E_RNA) where: Base-Base interactions energy: -430.514 where: short stacking energy: -169.819 Base-Backbone interact. energy: -2.295 local terms energy: -214.665303 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -767.954837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.954837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.154837 (E_RNA) where: Base-Base interactions energy: -429.343 where: short stacking energy: -171.399 Base-Backbone interact. energy: -3.227 local terms energy: -207.584741 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -40.003 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -33.818 tors. eta vs tors. theta energy: -46.425 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -769.349800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.349800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.549800 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -167.473 Base-Backbone interact. energy: -3.019 local terms energy: -214.302574 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -31.416 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -758.203925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.203925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.403925 (E_RNA) where: Base-Base interactions energy: -424.755 where: short stacking energy: -165.655 Base-Backbone interact. energy: -2.750 local terms energy: -202.899028 where: bonds (distance) C4'-P energy: -40.846 bonds (distance) P-C4' energy: -44.088 flat angles C4'-P-C4' energy: -41.074 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -46.636 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: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -765.278977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.278977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.478977 (E_RNA) where: Base-Base interactions energy: -423.491 where: short stacking energy: -166.325 Base-Backbone interact. energy: -2.392 local terms energy: -211.596133 where: bonds (distance) C4'-P energy: -44.271 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -48.424 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: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -759.523226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.523226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.523226 (E_RNA) where: Base-Base interactions energy: -427.317 where: short stacking energy: -169.597 Base-Backbone interact. energy: -2.754 local terms energy: -203.452659 where: bonds (distance) C4'-P energy: -44.723 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -38.707 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -46.220 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -749.309678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.309678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.509678 (E_RNA) where: Base-Base interactions energy: -417.015 where: short stacking energy: -162.249 Base-Backbone interact. energy: -2.983 local terms energy: -201.511897 where: bonds (distance) C4'-P energy: -43.415 bonds (distance) P-C4' energy: -41.240 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: -127.800 (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: 420 Temperature: 1.300000 Total energy: -749.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.803356 (E_RNA) where: Base-Base interactions energy: -404.176 where: short stacking energy: -157.127 Base-Backbone interact. energy: -4.294 local terms energy: -213.333396 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -41.164 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -739.639727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.639727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.039727 (E_RNA) where: Base-Base interactions energy: -402.548 where: short stacking energy: -151.415 Base-Backbone interact. energy: -3.734 local terms energy: -203.757872 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -45.125 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -41.244 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: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -775.152898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.152898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.352898 (E_RNA) where: Base-Base interactions energy: -427.827 where: short stacking energy: -169.542 Base-Backbone interact. energy: -3.576 local terms energy: -215.949890 where: bonds (distance) C4'-P energy: -46.271 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -49.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -770.247089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.247089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.447089 (E_RNA) where: Base-Base interactions energy: -423.260 where: short stacking energy: -164.626 Base-Backbone interact. energy: -2.772 local terms energy: -216.414165 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -47.759 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: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -767.091533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.091533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.291533 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -168.028 Base-Backbone interact. energy: -1.881 local terms energy: -216.447791 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -770.125048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.125048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.325048 (E_RNA) where: Base-Base interactions energy: -426.093 where: short stacking energy: -168.945 Base-Backbone interact. energy: -1.943 local terms energy: -214.288325 where: bonds (distance) C4'-P energy: -45.426 bonds (distance) P-C4' energy: -42.846 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -34.967 tors. eta vs tors. theta energy: -47.547 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -751.055921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.055921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.055921 (E_RNA) where: Base-Base interactions energy: -413.313 where: short stacking energy: -166.530 Base-Backbone interact. energy: -2.595 local terms energy: -209.147209 where: bonds (distance) C4'-P energy: -46.605 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -754.358047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.358047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.558047 (E_RNA) where: Base-Base interactions energy: -413.625 where: short stacking energy: -158.075 Base-Backbone interact. energy: -3.061 local terms energy: -209.872089 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -42.980 flat angles P-C4'-P energy: -33.249 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -746.877415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.877415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.877415 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -155.006 Base-Backbone interact. energy: -2.891 local terms energy: -208.346946 where: bonds (distance) C4'-P energy: -44.697 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -741.337144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.337144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.337144 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -161.560 Base-Backbone interact. energy: -3.210 local terms energy: -210.577724 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -35.476 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -744.642308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.642308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.642308 (E_RNA) where: Base-Base interactions energy: -406.879 where: short stacking energy: -158.518 Base-Backbone interact. energy: -1.659 local terms energy: -210.104304 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -40.316 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -49.074 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: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -734.414423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.414423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414423 (E_RNA) where: Base-Base interactions energy: -402.357 where: short stacking energy: -157.972 Base-Backbone interact. energy: -3.071 local terms energy: -202.986212 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -42.495 flat angles C4'-P-C4' energy: -43.251 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -773.236782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.236782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.436782 (E_RNA) where: Base-Base interactions energy: -424.105 where: short stacking energy: -165.144 Base-Backbone interact. energy: -3.469 local terms energy: -217.862644 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -43.787 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -774.422288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.422288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.622288 (E_RNA) where: Base-Base interactions energy: -425.612 where: short stacking energy: -167.276 Base-Backbone interact. energy: -2.924 local terms energy: -218.086085 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -44.394 flat angles P-C4'-P energy: -34.257 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: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -763.189717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.189717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.389717 (E_RNA) where: Base-Base interactions energy: -425.082 where: short stacking energy: -170.525 Base-Backbone interact. energy: -2.517 local terms energy: -207.790788 where: bonds (distance) C4'-P energy: -42.590 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -44.131 flat angles P-C4'-P energy: -32.940 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -127.800 (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: 422 Temperature: 1.050000 Total energy: -762.356342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.356342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.556342 (E_RNA) where: Base-Base interactions energy: -425.097 where: short stacking energy: -163.813 Base-Backbone interact. energy: -2.598 local terms energy: -206.861274 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -42.795 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -33.920 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: 5, replica: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -763.145833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.145833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.345833 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -164.025 Base-Backbone interact. energy: -2.983 local terms energy: -211.572864 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -43.619 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -752.601312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.601312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.001312 (E_RNA) where: Base-Base interactions energy: -412.874 where: short stacking energy: -157.199 Base-Backbone interact. energy: -1.212 local terms energy: -208.915672 where: bonds (distance) C4'-P energy: -45.959 bonds (distance) P-C4' energy: -40.287 flat angles C4'-P-C4' energy: -41.445 flat angles P-C4'-P energy: -36.079 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: -129.600 (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: 422 Temperature: 1.200000 Total energy: -744.880838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.880838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.880838 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -164.807 Base-Backbone interact. energy: -2.972 local terms energy: -206.042619 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -41.562 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -752.109428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.109428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.309428 (E_RNA) where: Base-Base interactions energy: -405.963 where: short stacking energy: -161.993 Base-Backbone interact. energy: -3.152 local terms energy: -215.195034 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -34.126 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -740.502537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.502537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.302537 (E_RNA) where: Base-Base interactions energy: -409.018 where: short stacking energy: -158.211 Base-Backbone interact. energy: -1.986 local terms energy: -196.298344 where: bonds (distance) C4'-P energy: -44.068 bonds (distance) P-C4' energy: -38.378 flat angles C4'-P-C4' energy: -41.623 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -41.395 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -735.530521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.530521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.530521 (E_RNA) where: Base-Base interactions energy: -407.007 where: short stacking energy: -161.774 Base-Backbone interact. energy: -4.127 local terms energy: -198.396681 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -771.646373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.646373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.846373 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -169.138 Base-Backbone interact. energy: -3.346 local terms energy: -214.070150 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -44.112 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: -127.800 (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: 423 Temperature: 0.950000 Total energy: -769.483038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.483038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.683038 (E_RNA) where: Base-Base interactions energy: -427.546 where: short stacking energy: -169.715 Base-Backbone interact. energy: -2.610 local terms energy: -211.527258 where: bonds (distance) C4'-P energy: -43.820 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -43.312 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -47.314 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: 3, replica: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -766.888111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.888111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.088111 (E_RNA) where: Base-Base interactions energy: -422.944 where: short stacking energy: -165.699 Base-Backbone interact. energy: -3.032 local terms energy: -213.111346 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -31.093 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: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -769.628701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.628701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.828701 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -166.135 Base-Backbone interact. energy: -2.941 local terms energy: -216.594143 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -763.407207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.407207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.607207 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -163.600 Base-Backbone interact. energy: -2.924 local terms energy: -215.861328 where: bonds (distance) C4'-P energy: -46.721 bonds (distance) P-C4' energy: -42.934 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -47.833 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: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -754.970378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.970378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.170378 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -168.614 Base-Backbone interact. energy: -2.972 local terms energy: -207.533487 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -43.507 flat angles P-C4'-P energy: -34.293 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -745.634329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.634329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.234329 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -155.503 Base-Backbone interact. energy: -3.000 local terms energy: -209.738277 where: bonds (distance) C4'-P energy: -44.316 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -43.190 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -42.844 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -743.646132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.646132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.046132 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -165.147 Base-Backbone interact. energy: -2.866 local terms energy: -202.674281 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -36.808 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -45.562 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: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -735.879829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.879829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.479829 (E_RNA) where: Base-Base interactions energy: -400.428 where: short stacking energy: -157.505 Base-Backbone interact. energy: -3.211 local terms energy: -200.840129 where: bonds (distance) C4'-P energy: -42.863 bonds (distance) P-C4' energy: -37.587 flat angles C4'-P-C4' energy: -45.725 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -42.011 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -744.629683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.629683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.629683 (E_RNA) where: Base-Base interactions energy: -413.285 where: short stacking energy: -160.395 Base-Backbone interact. energy: -2.252 local terms energy: -203.093228 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -41.883 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -770.751531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.751531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.951531 (E_RNA) where: Base-Base interactions energy: -427.379 where: short stacking energy: -168.213 Base-Backbone interact. energy: -1.993 local terms energy: -213.579168 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -47.485 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: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -772.348548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.348548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.548548 (E_RNA) where: Base-Base interactions energy: -426.630 where: short stacking energy: -168.991 Base-Backbone interact. energy: -3.938 local terms energy: -213.980849 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -42.781 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -34.740 tors. eta vs tors. theta energy: -49.573 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -768.187922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.187922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.387922 (E_RNA) where: Base-Base interactions energy: -423.167 where: short stacking energy: -168.921 Base-Backbone interact. energy: -3.028 local terms energy: -214.192980 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -42.917 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -47.354 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: 4, replica: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -764.702388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.702388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.902388 (E_RNA) where: Base-Base interactions energy: -419.695 where: short stacking energy: -165.908 Base-Backbone interact. energy: -2.898 local terms energy: -214.308505 where: bonds (distance) C4'-P energy: -46.626 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -44.103 flat angles P-C4'-P energy: -32.382 tors. eta vs tors. theta energy: -47.574 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -753.940058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.940058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.140058 (E_RNA) where: Base-Base interactions energy: -419.247 where: short stacking energy: -161.405 Base-Backbone interact. energy: -2.947 local terms energy: -203.945938 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -747.200036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.200036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.000036 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -155.339 Base-Backbone interact. energy: -2.819 local terms energy: -209.479752 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.038 flat angles C4'-P-C4' energy: -43.790 flat angles P-C4'-P energy: -30.384 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: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -744.878917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.878917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.278917 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -158.766 Base-Backbone interact. energy: -3.178 local terms energy: -207.044332 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -754.190100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.190100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.990100 (E_RNA) where: Base-Base interactions energy: -412.592 where: short stacking energy: -162.282 Base-Backbone interact. energy: -3.042 local terms energy: -205.355798 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -43.701 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -736.253270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.253270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253270 (E_RNA) where: Base-Base interactions energy: -408.069 where: short stacking energy: -164.417 Base-Backbone interact. energy: -3.224 local terms energy: -198.960747 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -42.665 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -744.617978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.617978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.017978 (E_RNA) where: Base-Base interactions energy: -408.006 where: short stacking energy: -149.699 Base-Backbone interact. energy: -3.323 local terms energy: -203.688888 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -42.447 flat angles P-C4'-P energy: -29.998 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -776.421007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.421007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.621007 (E_RNA) where: Base-Base interactions energy: -430.814 where: short stacking energy: -170.115 Base-Backbone interact. energy: -3.576 local terms energy: -214.230624 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -43.854 flat angles P-C4'-P energy: -32.973 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -770.937480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.937480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.137480 (E_RNA) where: Base-Base interactions energy: -425.738 where: short stacking energy: -169.661 Base-Backbone interact. energy: -3.474 local terms energy: -213.925390 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -43.849 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -768.995026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.995026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.995026 (E_RNA) where: Base-Base interactions energy: -425.044 where: short stacking energy: -162.869 Base-Backbone interact. energy: -3.259 local terms energy: -214.692189 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -756.563582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.563582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.563582 (E_RNA) where: Base-Base interactions energy: -414.938 where: short stacking energy: -161.745 Base-Backbone interact. energy: -2.228 local terms energy: -213.398549 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -763.601286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.601286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.801286 (E_RNA) where: Base-Base interactions energy: -417.552 where: short stacking energy: -165.971 Base-Backbone interact. energy: -2.628 local terms energy: -215.621369 where: bonds (distance) C4'-P energy: -45.057 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -43.949 flat angles P-C4'-P energy: -33.533 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -757.639529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.639529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.839529 (E_RNA) where: Base-Base interactions energy: -415.814 where: short stacking energy: -166.758 Base-Backbone interact. energy: -3.178 local terms energy: -210.847977 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -42.335 flat angles P-C4'-P energy: -33.962 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: -127.800 (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: 425 Temperature: 1.200000 Total energy: -749.019473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.019473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.219473 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -165.632 Base-Backbone interact. energy: -2.963 local terms energy: -206.774260 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -41.251 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -44.894 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -742.704875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.704875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.704875 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -161.486 Base-Backbone interact. energy: -3.864 local terms energy: -204.886545 where: bonds (distance) C4'-P energy: -42.466 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -41.245 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -48.321 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -749.129865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.129865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.329865 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -158.428 Base-Backbone interact. energy: -2.550 local terms energy: -208.094587 where: bonds (distance) C4'-P energy: -43.783 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -127.800 (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: 425 Temperature: 1.350000 Total energy: -741.785082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.785082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.985082 (E_RNA) where: Base-Base interactions energy: -411.596 where: short stacking energy: -155.355 Base-Backbone interact. energy: -3.033 local terms energy: -199.355698 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -42.622 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: 1, replica: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -768.012766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.012766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.212766 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -166.879 Base-Backbone interact. energy: -2.893 local terms energy: -212.616308 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -765.579369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.579369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.779369 (E_RNA) where: Base-Base interactions energy: -426.755 where: short stacking energy: -170.202 Base-Backbone interact. energy: -1.734 local terms energy: -209.290631 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -42.239 flat angles P-C4'-P energy: -34.761 tors. eta vs tors. theta energy: -45.667 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -756.750837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.750837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.150837 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -157.021 Base-Backbone interact. energy: -2.819 local terms energy: -209.270521 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.219 flat angles C4'-P-C4' energy: -45.013 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -44.850 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -763.335405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.335405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.535405 (E_RNA) where: Base-Base interactions energy: -423.770 where: short stacking energy: -163.676 Base-Backbone interact. energy: -3.171 local terms energy: -208.594708 where: bonds (distance) C4'-P energy: -41.638 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -44.289 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -44.648 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: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -758.580717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.580717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.580717 (E_RNA) where: Base-Base interactions energy: -422.105 where: short stacking energy: -168.180 Base-Backbone interact. energy: -3.133 local terms energy: -207.342436 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -757.990290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.990290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.190290 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -166.409 Base-Backbone interact. energy: -3.414 local terms energy: -209.872140 where: bonds (distance) C4'-P energy: -45.566 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -749.628462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.628462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.828462 (E_RNA) where: Base-Base interactions energy: -417.438 where: short stacking energy: -159.609 Base-Backbone interact. energy: -2.879 local terms energy: -201.512155 where: bonds (distance) C4'-P energy: -40.780 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -39.806 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -744.054688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.054688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854688 (E_RNA) where: Base-Base interactions energy: -401.541 where: short stacking energy: -156.906 Base-Backbone interact. energy: -2.980 local terms energy: -206.333031 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -43.117 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: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -743.604102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.604102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404102 (E_RNA) where: Base-Base interactions energy: -396.418 where: short stacking energy: -149.242 Base-Backbone interact. energy: -3.401 local terms energy: -210.584564 where: bonds (distance) C4'-P energy: -45.455 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -32.610 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: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -743.327108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.327108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.527108 (E_RNA) where: Base-Base interactions energy: -403.961 where: short stacking energy: -154.496 Base-Backbone interact. energy: -3.159 local terms energy: -208.406916 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -775.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.747846 (E_RNA) where: Base-Base interactions energy: -430.848 where: short stacking energy: -170.766 Base-Backbone interact. energy: -2.936 local terms energy: -213.963625 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -43.232 flat angles C4'-P-C4' energy: -44.236 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -763.290230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.290230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.890230 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -163.675 Base-Backbone interact. energy: -3.939 local terms energy: -210.402065 where: bonds (distance) C4'-P energy: -45.088 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -34.953 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: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -760.490919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.490919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.690919 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -167.977 Base-Backbone interact. energy: -3.035 local terms energy: -209.576612 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -44.157 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: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -760.180397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.180397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.180397 (E_RNA) where: Base-Base interactions energy: -421.739 where: short stacking energy: -166.230 Base-Backbone interact. energy: -3.031 local terms energy: -209.409844 where: bonds (distance) C4'-P energy: -43.852 bonds (distance) P-C4' energy: -42.546 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -765.508847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.508847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.708847 (E_RNA) where: Base-Base interactions energy: -422.810 where: short stacking energy: -166.192 Base-Backbone interact. energy: -3.211 local terms energy: -211.687393 where: bonds (distance) C4'-P energy: -46.023 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -35.762 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -754.347931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.347931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.547931 (E_RNA) where: Base-Base interactions energy: -413.752 where: short stacking energy: -158.979 Base-Backbone interact. energy: -3.010 local terms energy: -209.785980 where: bonds (distance) C4'-P energy: -43.968 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -753.218814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.218814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.418814 (E_RNA) where: Base-Base interactions energy: -414.652 where: short stacking energy: -160.178 Base-Backbone interact. energy: -2.970 local terms energy: -207.796720 where: bonds (distance) C4'-P energy: -45.645 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.083 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -45.252 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -747.257914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.257914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.257914 (E_RNA) where: Base-Base interactions energy: -409.467 where: short stacking energy: -163.591 Base-Backbone interact. energy: -2.936 local terms energy: -208.854812 where: bonds (distance) C4'-P energy: -45.912 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -42.556 flat angles P-C4'-P energy: -31.925 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -755.867456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.867456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.067456 (E_RNA) where: Base-Base interactions energy: -417.557 where: short stacking energy: -165.155 Base-Backbone interact. energy: -2.066 local terms energy: -208.445117 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -41.469 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -743.150844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.150844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.350844 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -159.023 Base-Backbone interact. energy: -3.470 local terms energy: -204.781122 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -45.673 flat angles C4'-P-C4' energy: -44.089 flat angles P-C4'-P energy: -31.150 tors. eta vs tors. theta energy: -43.824 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -765.905557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.905557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.505557 (E_RNA) where: Base-Base interactions energy: -420.901 where: short stacking energy: -162.128 Base-Backbone interact. energy: -3.064 local terms energy: -210.540862 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -32.867 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -772.349144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.349144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.549144 (E_RNA) where: Base-Base interactions energy: -428.555 where: short stacking energy: -168.102 Base-Backbone interact. energy: -3.016 local terms energy: -212.978155 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: -127.800 (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: 428 Temperature: 1.000000 Total energy: -766.651426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.651426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.851426 (E_RNA) where: Base-Base interactions energy: -427.025 where: short stacking energy: -169.076 Base-Backbone interact. energy: -3.125 local terms energy: -208.701117 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: -127.800 (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: 428 Temperature: 1.050000 Total energy: -753.351923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.351923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.351923 (E_RNA) where: Base-Base interactions energy: -419.721 where: short stacking energy: -164.206 Base-Backbone interact. energy: -3.533 local terms energy: -204.098284 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -40.411 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -47.023 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -753.852875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.852875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.852875 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -162.561 Base-Backbone interact. energy: -3.707 local terms energy: -206.462759 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -41.802 flat angles C4'-P-C4' energy: -42.521 flat angles P-C4'-P energy: -31.544 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -761.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.269655 (E_RNA) where: Base-Base interactions energy: -423.113 where: short stacking energy: -164.702 Base-Backbone interact. energy: -3.226 local terms energy: -206.929864 where: bonds (distance) C4'-P energy: -38.855 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -45.255 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -44.741 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -734.071221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.071221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.071221 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -154.806 Base-Backbone interact. energy: -3.902 local terms energy: -201.829812 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -747.648148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.648148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.248148 (E_RNA) where: Base-Base interactions energy: -408.358 where: short stacking energy: -161.512 Base-Backbone interact. energy: -3.489 local terms energy: -204.401458 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -43.089 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -45.301 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -745.844598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.844598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.044598 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -155.827 Base-Backbone interact. energy: -3.061 local terms energy: -207.379363 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -41.830 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -741.426303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.426303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.426303 (E_RNA) where: Base-Base interactions energy: -408.016 where: short stacking energy: -160.802 Base-Backbone interact. energy: -2.821 local terms energy: -204.589334 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -42.725 flat angles C4'-P-C4' energy: -44.129 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -764.622099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.622099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.222099 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -165.432 Base-Backbone interact. energy: -3.134 local terms energy: -213.576968 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -46.399 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: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -764.886194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.886194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.086194 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -167.749 Base-Backbone interact. energy: -2.960 local terms energy: -210.721830 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -45.907 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: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -764.766007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.966007 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -167.828 Base-Backbone interact. energy: -3.001 local terms energy: -216.827424 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -45.941 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: -127.800 (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: 429 Temperature: 1.050000 Total energy: -761.977285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.977285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.177285 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -168.625 Base-Backbone interact. energy: -2.928 local terms energy: -210.573806 where: bonds (distance) C4'-P energy: -44.118 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -755.810048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.810048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.410048 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -155.152 Base-Backbone interact. energy: -2.957 local terms energy: -212.517863 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -47.813 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -745.133285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.133285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.733285 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -149.275 Base-Backbone interact. energy: -3.208 local terms energy: -207.120907 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -43.273 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: 7, replica: 7 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -758.403662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.403662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.603662 (E_RNA) where: Base-Base interactions energy: -414.967 where: short stacking energy: -162.120 Base-Backbone interact. energy: -3.002 local terms energy: -212.634779 where: bonds (distance) C4'-P energy: -44.303 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -747.629075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.629075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.229075 (E_RNA) where: Base-Base interactions energy: -405.069 where: short stacking energy: -160.053 Base-Backbone interact. energy: -2.952 local terms energy: -208.208157 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -43.805 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -742.986314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.986314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.986314 (E_RNA) where: Base-Base interactions energy: -404.699 where: short stacking energy: -156.361 Base-Backbone interact. energy: -3.025 local terms energy: -209.262890 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -43.476 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -737.131133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.131133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.131133 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -151.561 Base-Backbone interact. energy: -2.926 local terms energy: -205.156188 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -763.245488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.245488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.445488 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -164.799 Base-Backbone interact. energy: -3.009 local terms energy: -206.127273 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: -127.800 (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: 430 Temperature: 0.950000 Total energy: -758.183515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.183515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.783515 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -159.801 Base-Backbone interact. energy: -3.040 local terms energy: -205.288302 where: bonds (distance) C4'-P energy: -43.973 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -43.932 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: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -765.913127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.913127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.113127 (E_RNA) where: Base-Base interactions energy: -426.254 where: short stacking energy: -166.754 Base-Backbone interact. energy: -2.983 local terms energy: -208.876628 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -41.386 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -766.544425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.544425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.544425 (E_RNA) where: Base-Base interactions energy: -427.537 where: short stacking energy: -169.377 Base-Backbone interact. energy: -3.011 local terms energy: -209.996737 where: bonds (distance) C4'-P energy: -45.550 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -41.672 flat angles P-C4'-P energy: -33.113 tors. eta vs tors. theta energy: -46.212 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: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -764.387886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.387886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.587886 (E_RNA) where: Base-Base interactions energy: -420.735 where: short stacking energy: -162.001 Base-Backbone interact. energy: -2.991 local terms energy: -212.862190 where: bonds (distance) C4'-P energy: -43.668 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -44.699 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -753.001013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.001013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.001013 (E_RNA) where: Base-Base interactions energy: -415.007 where: short stacking energy: -159.988 Base-Backbone interact. energy: -2.941 local terms energy: -209.053175 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.129 flat angles C4'-P-C4' energy: -43.359 flat angles P-C4'-P energy: -30.944 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -756.033580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.033580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.033580 (E_RNA) where: Base-Base interactions energy: -421.005 where: short stacking energy: -159.798 Base-Backbone interact. energy: -2.842 local terms energy: -206.186596 where: bonds (distance) C4'-P energy: -43.199 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -33.200 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -743.443807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.443807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.443807 (E_RNA) where: Base-Base interactions energy: -410.815 where: short stacking energy: -160.780 Base-Backbone interact. energy: -1.467 local terms energy: -205.162165 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.988 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -743.346537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.346537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.946537 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.929 local terms energy: -208.578272 where: bonds (distance) C4'-P energy: -45.489 bonds (distance) P-C4' energy: -44.024 flat angles C4'-P-C4' energy: -44.540 flat angles P-C4'-P energy: -29.309 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -730.729662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.729662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.929662 (E_RNA) where: Base-Base interactions energy: -397.325 where: short stacking energy: -154.077 Base-Backbone interact. energy: -3.306 local terms energy: -202.299007 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -40.060 flat angles C4'-P-C4' energy: -42.325 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: -127.800 (S_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: 431 Temperature: 0.900000 Total energy: -764.794506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.794506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.194506 (E_RNA) where: Base-Base interactions energy: -422.804 where: short stacking energy: -161.432 Base-Backbone interact. energy: -2.981 local terms energy: -209.409997 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -42.189 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -31.968 tors. eta vs tors. theta energy: -46.061 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: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -758.938345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.938345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.338345 (E_RNA) where: Base-Base interactions energy: -416.041 where: short stacking energy: -166.799 Base-Backbone interact. energy: -2.941 local terms energy: -210.355925 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -42.947 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -47.608 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: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -760.816738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.816738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.416738 (E_RNA) where: Base-Base interactions energy: -416.678 where: short stacking energy: -163.019 Base-Backbone interact. energy: -3.616 local terms energy: -209.122164 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -31.855 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: -131.400 (S_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: 431 Temperature: 1.050000 Total energy: -756.451570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.451570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.651570 (E_RNA) where: Base-Base interactions energy: -419.125 where: short stacking energy: -167.494 Base-Backbone interact. energy: -2.896 local terms energy: -206.630878 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -41.180 flat angles P-C4'-P energy: -30.773 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -758.076418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.076418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.276418 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -159.209 Base-Backbone interact. energy: -3.274 local terms energy: -216.922184 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -34.351 tors. eta vs tors. theta energy: -47.742 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -760.182168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.182168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.582168 (E_RNA) where: Base-Base interactions energy: -414.746 where: short stacking energy: -161.334 Base-Backbone interact. energy: -2.903 local terms energy: -212.932261 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -747.401595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.401595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.601595 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -153.353 Base-Backbone interact. energy: -1.540 local terms energy: -201.537624 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -43.408 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -39.857 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: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -746.275317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.275317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.875317 (E_RNA) where: Base-Base interactions energy: -400.431 where: short stacking energy: -156.259 Base-Backbone interact. energy: -2.946 local terms energy: -211.498690 where: bonds (distance) C4'-P energy: -44.954 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -33.455 tors. eta vs tors. theta energy: -45.385 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -745.986052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.986052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.186052 (E_RNA) where: Base-Base interactions energy: -411.397 where: short stacking energy: -164.247 Base-Backbone interact. energy: -1.217 local terms energy: -205.571705 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -43.315 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -727.801782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.801782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801782 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -150.145 Base-Backbone interact. energy: -3.309 local terms energy: -206.570253 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -42.506 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -763.629227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.629227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.829227 (E_RNA) where: Base-Base interactions energy: -422.731 where: short stacking energy: -156.561 Base-Backbone interact. energy: -2.855 local terms energy: -210.243992 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -45.223 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -33.756 tors. eta vs tors. theta energy: -45.400 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: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -763.839772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.839772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.239772 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -163.468 Base-Backbone interact. energy: -1.732 local terms energy: -210.924903 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: -129.600 (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: 432 Temperature: 1.000000 Total energy: -771.418837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.418837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.418837 (E_RNA) where: Base-Base interactions energy: -428.020 where: short stacking energy: -168.203 Base-Backbone interact. energy: -3.209 local terms energy: -214.190245 where: bonds (distance) C4'-P energy: -46.535 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -762.945477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.945477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.545477 (E_RNA) where: Base-Base interactions energy: -419.967 where: short stacking energy: -166.144 Base-Backbone interact. energy: -3.660 local terms energy: -207.918408 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -39.600 flat angles C4'-P-C4' energy: -40.951 flat angles P-C4'-P energy: -34.099 tors. eta vs tors. theta energy: -45.078 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: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -764.772847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.772847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.972847 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -169.101 Base-Backbone interact. energy: -3.649 local terms energy: -205.198040 where: bonds (distance) C4'-P energy: -43.389 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -40.557 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -47.970 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: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -746.378448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.378448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.578448 (E_RNA) where: Base-Base interactions energy: -411.239 where: short stacking energy: -156.107 Base-Backbone interact. energy: -2.956 local terms energy: -204.383606 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -41.213 flat angles C4'-P-C4' energy: -41.592 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: -127.800 (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: 432 Temperature: 1.200000 Total energy: -740.638702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.638702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.438702 (E_RNA) where: Base-Base interactions energy: -403.078 where: short stacking energy: -160.346 Base-Backbone interact. energy: -3.059 local terms energy: -210.300950 where: bonds (distance) C4'-P energy: -46.209 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -42.426 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: -124.200 (S_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: 432 Temperature: 1.250000 Total energy: -746.243648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.243648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.643648 (E_RNA) where: Base-Base interactions energy: -409.987 where: short stacking energy: -160.551 Base-Backbone interact. energy: -2.189 local terms energy: -204.467776 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -42.994 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -42.480 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -727.415333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.415333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.615333 (E_RNA) where: Base-Base interactions energy: -396.783 where: short stacking energy: -155.282 Base-Backbone interact. energy: -3.176 local terms energy: -199.655977 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -39.148 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -737.137788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.137788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.337788 (E_RNA) where: Base-Base interactions energy: -405.981 where: short stacking energy: -162.264 Base-Backbone interact. energy: -2.815 local terms energy: -200.541782 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -41.421 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -28.749 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -762.615586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.615586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.815586 (E_RNA) where: Base-Base interactions energy: -424.918 where: short stacking energy: -163.174 Base-Backbone interact. energy: -2.633 local terms energy: -207.264907 where: bonds (distance) C4'-P energy: -43.422 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -43.387 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -43.602 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -774.809072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.809072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.009072 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -170.827 Base-Backbone interact. energy: -3.077 local terms energy: -215.163963 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -33.616 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: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -758.414413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.414413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.414413 (E_RNA) where: Base-Base interactions energy: -416.428 where: short stacking energy: -166.160 Base-Backbone interact. energy: -2.848 local terms energy: -213.138755 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.671 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -33.396 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -762.956817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.956817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.156817 (E_RNA) where: Base-Base interactions energy: -427.456 where: short stacking energy: -169.593 Base-Backbone interact. energy: -2.542 local terms energy: -205.159441 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -32.089 tors. eta vs tors. theta energy: -44.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -757.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.800237 (E_RNA) where: Base-Base interactions energy: -416.932 where: short stacking energy: -160.951 Base-Backbone interact. energy: -2.384 local terms energy: -208.484052 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -45.494 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -754.323867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.523867 (E_RNA) where: Base-Base interactions energy: -410.132 where: short stacking energy: -162.384 Base-Backbone interact. energy: -2.945 local terms energy: -213.447407 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -32.081 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -747.898193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.898193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.298193 (E_RNA) where: Base-Base interactions energy: -407.717 where: short stacking energy: -161.060 Base-Backbone interact. energy: 0.590 local terms energy: -211.171109 where: bonds (distance) C4'-P energy: -47.756 bonds (distance) P-C4' energy: -44.163 flat angles C4'-P-C4' energy: -40.006 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -45.695 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -730.202899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.202899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402899 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -153.141 Base-Backbone interact. energy: -3.228 local terms energy: -206.357855 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -42.146 flat angles C4'-P-C4' energy: -42.984 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -43.463 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: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -748.606985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.606985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.406985 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -156.830 Base-Backbone interact. energy: -3.021 local terms energy: -209.553493 where: bonds (distance) C4'-P energy: -47.806 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -34.482 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -747.216038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.216038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.816038 (E_RNA) where: Base-Base interactions energy: -405.856 where: short stacking energy: -158.193 Base-Backbone interact. energy: -3.072 local terms energy: -206.887795 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -37.879 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -44.237 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -773.860354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.860354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.060354 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -169.601 Base-Backbone interact. energy: -2.862 local terms energy: -214.993805 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -42.977 flat angles P-C4'-P energy: -34.978 tors. eta vs tors. theta energy: -50.586 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: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -772.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.699971 (E_RNA) where: Base-Base interactions energy: -433.409 where: short stacking energy: -172.654 Base-Backbone interact. energy: -3.048 local terms energy: -208.242725 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -49.349 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -767.446942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.446942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.846942 (E_RNA) where: Base-Base interactions energy: -430.010 where: short stacking energy: -167.537 Base-Backbone interact. energy: -2.957 local terms energy: -204.880668 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -48.137 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: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -760.114770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.114770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.314770 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -161.770 Base-Backbone interact. energy: -3.198 local terms energy: -210.614083 where: bonds (distance) C4'-P energy: -44.622 bonds (distance) P-C4' energy: -39.267 flat angles C4'-P-C4' energy: -44.950 flat angles P-C4'-P energy: -33.738 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -749.405005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.405005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.605005 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -157.009 Base-Backbone interact. energy: -3.059 local terms energy: -209.583252 where: bonds (distance) C4'-P energy: -44.639 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: -127.800 (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: 434 Temperature: 1.150000 Total energy: -750.144735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.144735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.544735 (E_RNA) where: Base-Base interactions energy: -407.586 where: short stacking energy: -156.825 Base-Backbone interact. energy: -3.457 local terms energy: -209.501856 where: bonds (distance) C4'-P energy: -47.682 bonds (distance) P-C4' energy: -44.458 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -31.474 tors. eta vs tors. theta energy: -45.863 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: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -738.829826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.829826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.629826 (E_RNA) where: Base-Base interactions energy: -401.802 where: short stacking energy: -155.612 Base-Backbone interact. energy: -2.995 local terms energy: -209.833222 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -43.824 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -34.232 tors. eta vs tors. theta energy: -43.304 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -735.277885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.277885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.277885 (E_RNA) where: Base-Base interactions energy: -400.965 where: short stacking energy: -157.232 Base-Backbone interact. energy: -3.101 local terms energy: -205.212055 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -744.308976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.308976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.508976 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -150.797 Base-Backbone interact. energy: -3.060 local terms energy: -205.894286 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -42.714 flat angles C4'-P-C4' energy: -44.587 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: -127.800 (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: 434 Temperature: 1.350000 Total energy: -741.255571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.255571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.655571 (E_RNA) where: Base-Base interactions energy: -405.508 where: short stacking energy: -153.997 Base-Backbone interact. energy: -3.025 local terms energy: -203.122509 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -42.640 flat angles C4'-P-C4' energy: -43.308 flat angles P-C4'-P energy: -30.867 tors. eta vs tors. theta energy: -41.370 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: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -767.253535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.253535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.453535 (E_RNA) where: Base-Base interactions energy: -428.084 where: short stacking energy: -168.360 Base-Backbone interact. energy: -3.016 local terms energy: -208.353538 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -42.192 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -763.799608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.799608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.399608 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -166.560 Base-Backbone interact. energy: -2.894 local terms energy: -211.628304 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -47.177 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: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -760.224521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.224521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.224521 (E_RNA) where: Base-Base interactions energy: -419.173 where: short stacking energy: -161.671 Base-Backbone interact. energy: -2.882 local terms energy: -212.169521 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -33.788 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -753.614045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.014045 (E_RNA) where: Base-Base interactions energy: -413.449 where: short stacking energy: -161.158 Base-Backbone interact. energy: -3.120 local terms energy: -207.444885 where: bonds (distance) C4'-P energy: -46.494 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -41.383 flat angles P-C4'-P energy: -30.694 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: -129.600 (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: 435 Temperature: 1.100000 Total energy: -758.813901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.813901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.013901 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -162.846 Base-Backbone interact. energy: -3.066 local terms energy: -208.101386 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -42.393 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -45.253 Dist. restrs. and SS energy: -127.800 (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: 435 Temperature: 1.150000 Total energy: -741.002196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.002196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.802196 (E_RNA) where: Base-Base interactions energy: -401.414 where: short stacking energy: -151.163 Base-Backbone interact. energy: -3.095 local terms energy: -203.293194 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -42.999 flat angles P-C4'-P energy: -28.857 tors. eta vs tors. theta energy: -43.302 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: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -743.209178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.209178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.409178 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -151.690 Base-Backbone interact. energy: -4.026 local terms energy: -215.058253 where: bonds (distance) C4'-P energy: -47.123 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -42.536 flat angles P-C4'-P energy: -35.024 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: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -754.764363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.764363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.164363 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -164.322 Base-Backbone interact. energy: -2.762 local terms energy: -203.898485 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -40.485 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -32.480 tors. eta vs tors. theta energy: -44.550 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: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -735.222874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.222874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.022874 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -152.419 Base-Backbone interact. energy: -2.912 local terms energy: -202.707384 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -39.025 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -43.312 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: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -734.604431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.604431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804431 (E_RNA) where: Base-Base interactions energy: -406.176 where: short stacking energy: -153.177 Base-Backbone interact. energy: -1.788 local terms energy: -198.840339 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -38.292 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -34.573 tors. eta vs tors. theta energy: -42.571 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: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -770.790277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.790277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.190277 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -162.921 Base-Backbone interact. energy: -3.474 local terms energy: -212.529893 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -41.897 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -32.631 tors. eta vs tors. theta energy: -44.391 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -757.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.803249 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -165.437 Base-Backbone interact. energy: -3.157 local terms energy: -212.606980 where: bonds (distance) C4'-P energy: -45.132 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -44.660 flat angles P-C4'-P energy: -29.471 tors. eta vs tors. theta energy: -49.517 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -762.398542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.398542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.198542 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -155.744 Base-Backbone interact. energy: -3.548 local terms energy: -213.072512 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -44.721 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -725.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.901269 (E_RNA) where: Base-Base interactions energy: -392.376 where: short stacking energy: -146.960 Base-Backbone interact. energy: -3.091 local terms energy: -204.434159 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -44.593 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -753.868982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.868982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.468982 (E_RNA) where: Base-Base interactions energy: -408.449 where: short stacking energy: -164.239 Base-Backbone interact. energy: -3.813 local terms energy: -210.207011 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -48.495 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: 436 Temperature: 1.150000 Total energy: -754.565255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.565255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.165255 (E_RNA) where: Base-Base interactions energy: -415.120 where: short stacking energy: -158.993 Base-Backbone interact. energy: -3.859 local terms energy: -204.186080 where: bonds (distance) C4'-P energy: -45.409 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -29.860 tors. eta vs tors. theta energy: -45.063 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: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -745.859862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.859862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.859862 (E_RNA) where: Base-Base interactions energy: -408.050 where: short stacking energy: -161.607 Base-Backbone interact. energy: -3.272 local terms energy: -208.538392 where: bonds (distance) C4'-P energy: -46.046 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -31.733 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -763.075277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.075277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.275277 (E_RNA) where: Base-Base interactions energy: -420.398 where: short stacking energy: -159.523 Base-Backbone interact. energy: -3.136 local terms energy: -211.741274 where: bonds (distance) C4'-P energy: -46.154 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -34.806 tors. eta vs tors. theta energy: -44.356 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -749.565613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.565613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.165613 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -156.345 Base-Backbone interact. energy: -3.003 local terms energy: -206.733453 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -43.524 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: -131.400 (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: 436 Temperature: 1.350000 Total energy: -743.302459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.302459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.702459 (E_RNA) where: Base-Base interactions energy: -404.503 where: short stacking energy: -145.643 Base-Backbone interact. energy: -3.301 local terms energy: -205.898628 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -43.274 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: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -766.933068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.933068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.333068 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -164.921 Base-Backbone interact. energy: -2.067 local terms energy: -215.200515 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -43.894 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -46.727 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -765.322224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.322224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.522224 (E_RNA) where: Base-Base interactions energy: -419.776 where: short stacking energy: -165.607 Base-Backbone interact. energy: -3.014 local terms energy: -214.731455 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -767.522158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.522158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.722158 (E_RNA) where: Base-Base interactions energy: -423.496 where: short stacking energy: -169.955 Base-Backbone interact. energy: -3.404 local terms energy: -212.821486 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -42.186 flat angles C4'-P-C4' energy: -41.821 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -49.412 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: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -749.338824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.338824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.938824 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -161.600 Base-Backbone interact. energy: -5.374 local terms energy: -204.237031 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -41.978 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -31.289 tors. eta vs tors. theta energy: -45.437 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: 5, replica: 4 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -737.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.949967 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -161.942 Base-Backbone interact. energy: -3.109 local terms energy: -203.728428 where: bonds (distance) C4'-P energy: -44.276 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -42.060 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -753.949525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.949525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.149525 (E_RNA) where: Base-Base interactions energy: -417.877 where: short stacking energy: -164.658 Base-Backbone interact. energy: -2.083 local terms energy: -206.190279 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -42.975 flat angles C4'-P-C4' energy: -42.126 flat angles P-C4'-P energy: -31.703 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -751.111890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.111890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.711890 (E_RNA) where: Base-Base interactions energy: -415.084 where: short stacking energy: -163.255 Base-Backbone interact. energy: -1.704 local terms energy: -202.923792 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -43.730 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -749.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.988294 (E_RNA) where: Base-Base interactions energy: -410.893 where: short stacking energy: -160.179 Base-Backbone interact. energy: -3.049 local terms energy: -208.046495 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -39.962 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -751.286717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.286717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.486717 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -163.506 Base-Backbone interact. energy: -2.999 local terms energy: -207.244889 where: bonds (distance) C4'-P energy: -45.563 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -43.521 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: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -744.030808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.030808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.230808 (E_RNA) where: Base-Base interactions energy: -409.765 where: short stacking energy: -156.587 Base-Backbone interact. energy: -3.067 local terms energy: -203.398725 where: bonds (distance) C4'-P energy: -43.811 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -775.813247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.813247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.013247 (E_RNA) where: Base-Base interactions energy: -427.693 where: short stacking energy: -170.785 Base-Backbone interact. energy: -2.600 local terms energy: -217.719978 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -44.438 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -46.708 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: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -766.428994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.428994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.428994 (E_RNA) where: Base-Base interactions energy: -425.474 where: short stacking energy: -170.992 Base-Backbone interact. energy: -3.696 local terms energy: -211.258860 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -760.503641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.503641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.703641 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -164.697 Base-Backbone interact. energy: -2.973 local terms energy: -207.161047 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -48.603 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: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -756.315051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.315051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.915051 (E_RNA) where: Base-Base interactions energy: -407.215 where: short stacking energy: -163.170 Base-Backbone interact. energy: -3.913 local terms energy: -213.787286 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -43.848 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -31.360 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -761.057037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.057037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.257037 (E_RNA) where: Base-Base interactions energy: -419.220 where: short stacking energy: -165.502 Base-Backbone interact. energy: -3.055 local terms energy: -210.982013 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -41.731 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: -127.800 (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: 438 Temperature: 1.150000 Total energy: -744.016375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.016375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.216375 (E_RNA) where: Base-Base interactions energy: -410.145 where: short stacking energy: -158.892 Base-Backbone interact. energy: -3.319 local terms energy: -202.752238 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -30.017 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -746.662088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.662088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.862088 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -165.059 Base-Backbone interact. energy: -2.491 local terms energy: -205.875845 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -40.174 flat angles C4'-P-C4' energy: -42.786 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -741.445045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.645045 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -156.166 Base-Backbone interact. energy: -3.513 local terms energy: -200.490450 where: bonds (distance) C4'-P energy: -40.334 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -44.278 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -746.597776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.597776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.597776 (E_RNA) where: Base-Base interactions energy: -409.228 where: short stacking energy: -163.953 Base-Backbone interact. energy: -3.354 local terms energy: -208.015576 where: bonds (distance) C4'-P energy: -41.212 bonds (distance) P-C4' energy: -45.434 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -744.695897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.695897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.895897 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -161.326 Base-Backbone interact. energy: -2.999 local terms energy: -202.569473 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -43.949 flat angles C4'-P-C4' energy: -40.642 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -41.907 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: 1, replica: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -779.749673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.749673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.749673 (E_RNA) where: Base-Base interactions energy: -430.304 where: short stacking energy: -171.514 Base-Backbone interact. energy: -2.963 local terms energy: -220.482093 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -49.392 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -758.059352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.059352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.059352 (E_RNA) where: Base-Base interactions energy: -416.043 where: short stacking energy: -163.362 Base-Backbone interact. energy: -2.888 local terms energy: -213.127850 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -762.898004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.898004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.098004 (E_RNA) where: Base-Base interactions energy: -422.621 where: short stacking energy: -169.151 Base-Backbone interact. energy: -2.994 local terms energy: -209.482998 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -44.000 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: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -762.646194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.646194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.646194 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -168.777 Base-Backbone interact. energy: -2.850 local terms energy: -209.384059 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -748.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.459928 (E_RNA) where: Base-Base interactions energy: -407.689 where: short stacking energy: -154.546 Base-Backbone interact. energy: -3.326 local terms energy: -204.444535 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -39.384 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -42.148 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -755.620302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.620302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.820302 (E_RNA) where: Base-Base interactions energy: -419.020 where: short stacking energy: -159.269 Base-Backbone interact. energy: -3.111 local terms energy: -205.689167 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -746.424216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.424216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024216 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -156.196 Base-Backbone interact. energy: -2.939 local terms energy: -210.375738 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -44.955 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -30.973 tors. eta vs tors. theta energy: -43.539 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: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -751.230302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.230302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.430302 (E_RNA) where: Base-Base interactions energy: -413.788 where: short stacking energy: -155.626 Base-Backbone interact. energy: -3.149 local terms energy: -206.493647 where: bonds (distance) C4'-P energy: -44.734 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -28.928 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: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -741.561594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.561594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.761594 (E_RNA) where: Base-Base interactions energy: -404.386 where: short stacking energy: -161.779 Base-Backbone interact. energy: -3.200 local terms energy: -206.175761 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -735.135237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.135237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.735237 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -143.397 Base-Backbone interact. energy: -3.131 local terms energy: -204.875166 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.505 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -40.993 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: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -768.702498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.702498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.902498 (E_RNA) where: Base-Base interactions energy: -421.152 where: short stacking energy: -171.170 Base-Backbone interact. energy: -3.130 local terms energy: -216.619652 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -48.172 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: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -769.792864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.792864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.192864 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -168.667 Base-Backbone interact. energy: -2.959 local terms energy: -214.893036 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -32.608 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -766.229867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.229867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.229867 (E_RNA) where: Base-Base interactions energy: -425.563 where: short stacking energy: -170.762 Base-Backbone interact. energy: -2.927 local terms energy: -211.740560 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -45.278 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -766.752043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.752043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.952043 (E_RNA) where: Base-Base interactions energy: -425.332 where: short stacking energy: -169.123 Base-Backbone interact. energy: -3.019 local terms energy: -210.601621 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -40.438 flat angles P-C4'-P energy: -30.914 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -750.735524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.735524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.935524 (E_RNA) where: Base-Base interactions energy: -409.521 where: short stacking energy: -163.277 Base-Backbone interact. energy: -3.344 local terms energy: -210.069784 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -33.891 tors. eta vs tors. theta energy: -45.233 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: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -747.227834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.227834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.427834 (E_RNA) where: Base-Base interactions energy: -407.021 where: short stacking energy: -164.062 Base-Backbone interact. energy: -3.561 local terms energy: -208.845967 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -751.658249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.658249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.858249 (E_RNA) where: Base-Base interactions energy: -410.365 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.332 local terms energy: -213.160963 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -43.601 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -752.885687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.885687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.085687 (E_RNA) where: Base-Base interactions energy: -416.595 where: short stacking energy: -164.762 Base-Backbone interact. energy: -3.807 local terms energy: -204.683701 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -40.916 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -48.196 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -743.194985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.194985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.394985 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -156.486 Base-Backbone interact. energy: -3.919 local terms energy: -204.644648 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -39.676 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -740.343098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.343098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.543098 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -160.115 Base-Backbone interact. energy: -3.075 local terms energy: -204.274291 where: bonds (distance) C4'-P energy: -41.547 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -43.581 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -766.421126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.421126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.421126 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -172.099 Base-Backbone interact. energy: -3.343 local terms energy: -209.903134 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -41.210 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -769.088252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.088252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.288252 (E_RNA) where: Base-Base interactions energy: -426.617 where: short stacking energy: -169.289 Base-Backbone interact. energy: -3.040 local terms energy: -211.630441 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: -127.800 (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: 441 Temperature: 1.000000 Total energy: -774.195850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.195850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.395850 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -170.402 Base-Backbone interact. energy: -2.996 local terms energy: -218.427212 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -44.022 flat angles P-C4'-P energy: -32.535 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -761.659191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.659191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.459191 (E_RNA) where: Base-Base interactions energy: -415.033 where: short stacking energy: -160.484 Base-Backbone interact. energy: -3.052 local terms energy: -210.373978 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -44.809 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: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -760.889201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.889201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.289201 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -162.016 Base-Backbone interact. energy: -2.476 local terms energy: -208.482356 where: bonds (distance) C4'-P energy: -46.026 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -41.532 flat angles P-C4'-P energy: -34.069 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: -129.600 (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: 441 Temperature: 1.150000 Total energy: -748.687866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.687866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.687866 (E_RNA) where: Base-Base interactions energy: -406.057 where: short stacking energy: -160.978 Base-Backbone interact. energy: -2.988 local terms energy: -213.643110 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -32.240 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -745.314182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.314182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.514182 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -156.204 Base-Backbone interact. energy: -4.132 local terms energy: -206.058040 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -48.148 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: 8, replica: 7 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -754.986140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.986140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.986140 (E_RNA) where: Base-Base interactions energy: -418.282 where: short stacking energy: -162.651 Base-Backbone interact. energy: -3.471 local terms energy: -207.232562 where: bonds (distance) C4'-P energy: -45.123 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -42.145 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -757.358779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.358779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.358779 (E_RNA) where: Base-Base interactions energy: -416.873 where: short stacking energy: -166.494 Base-Backbone interact. energy: -2.491 local terms energy: -211.994339 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -47.734 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -750.271672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.271672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.671672 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -161.809 Base-Backbone interact. energy: -3.056 local terms energy: -209.408530 where: bonds (distance) C4'-P energy: -45.596 bonds (distance) P-C4' energy: -42.376 flat angles C4'-P-C4' energy: -43.942 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -44.527 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -773.692347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.692347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.892347 (E_RNA) where: Base-Base interactions energy: -425.198 where: short stacking energy: -167.154 Base-Backbone interact. energy: -2.880 local terms energy: -217.814967 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -47.905 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: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -771.797400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.797400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.997400 (E_RNA) where: Base-Base interactions energy: -422.501 where: short stacking energy: -175.380 Base-Backbone interact. energy: -3.026 local terms energy: -218.470562 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -42.677 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -766.969861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.969861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.769861 (E_RNA) where: Base-Base interactions energy: -415.136 where: short stacking energy: -161.451 Base-Backbone interact. energy: -2.976 local terms energy: -215.657800 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -760.502876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.502876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.502876 (E_RNA) where: Base-Base interactions energy: -417.740 where: short stacking energy: -161.639 Base-Backbone interact. energy: -2.918 local terms energy: -213.844472 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -42.690 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -764.152408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.152408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.952408 (E_RNA) where: Base-Base interactions energy: -425.314 where: short stacking energy: -156.458 Base-Backbone interact. energy: -2.888 local terms energy: -202.750384 where: bonds (distance) C4'-P energy: -47.012 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -41.577 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -753.751145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.751145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.951145 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -163.728 Base-Backbone interact. energy: -3.046 local terms energy: -212.010785 where: bonds (distance) C4'-P energy: -46.457 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -46.850 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -749.898082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.898082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.098082 (E_RNA) where: Base-Base interactions energy: -412.399 where: short stacking energy: -163.588 Base-Backbone interact. energy: -3.980 local terms energy: -205.718695 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -33.116 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -738.567438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.567438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.567438 (E_RNA) where: Base-Base interactions energy: -408.212 where: short stacking energy: -161.632 Base-Backbone interact. energy: -3.005 local terms energy: -201.350766 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -32.333 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -728.130499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.130499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.530499 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -151.656 Base-Backbone interact. energy: -3.025 local terms energy: -202.406443 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -42.221 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -746.313125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.313125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.313125 (E_RNA) where: Base-Base interactions energy: -414.099 where: short stacking energy: -162.710 Base-Backbone interact. energy: -3.070 local terms energy: -203.143494 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -775.700290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.700290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.900290 (E_RNA) where: Base-Base interactions energy: -427.937 where: short stacking energy: -170.481 Base-Backbone interact. energy: -2.649 local terms energy: -217.314158 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -43.740 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -49.361 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: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -769.225376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.225376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.425376 (E_RNA) where: Base-Base interactions energy: -423.830 where: short stacking energy: -171.062 Base-Backbone interact. energy: -3.100 local terms energy: -214.494896 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -44.349 flat angles P-C4'-P energy: -33.881 tors. eta vs tors. theta energy: -46.649 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -764.972421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.972421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.172421 (E_RNA) where: Base-Base interactions energy: -421.565 where: short stacking energy: -170.726 Base-Backbone interact. energy: -2.937 local terms energy: -212.671258 where: bonds (distance) C4'-P energy: -44.786 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -43.255 flat angles P-C4'-P energy: -34.123 tors. eta vs tors. theta energy: -47.318 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: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -763.826064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.826064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.026064 (E_RNA) where: Base-Base interactions energy: -423.280 where: short stacking energy: -167.534 Base-Backbone interact. energy: -3.044 local terms energy: -209.702940 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -43.158 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -757.493162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.493162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.693162 (E_RNA) where: Base-Base interactions energy: -419.679 where: short stacking energy: -165.877 Base-Backbone interact. energy: -2.805 local terms energy: -207.209459 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -43.676 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: -127.800 (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: 443 Temperature: 1.150000 Total energy: -744.620492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.620492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.420492 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -153.252 Base-Backbone interact. energy: -4.034 local terms energy: -207.202785 where: bonds (distance) C4'-P energy: -44.874 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -29.588 tors. eta vs tors. theta energy: -44.870 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -745.644716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.644716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.844716 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -157.641 Base-Backbone interact. energy: -3.595 local terms energy: -208.205868 where: bonds (distance) C4'-P energy: -45.181 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -41.663 flat angles P-C4'-P energy: -33.292 tors. eta vs tors. theta energy: -46.942 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -748.064790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.064790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.864790 (E_RNA) where: Base-Base interactions energy: -409.537 where: short stacking energy: -157.231 Base-Backbone interact. energy: -2.431 local terms energy: -202.896609 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -40.284 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -33.042 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -730.226941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.226941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.426941 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -159.739 Base-Backbone interact. energy: -2.922 local terms energy: -203.700295 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -43.109 flat angles P-C4'-P energy: -30.982 tors. eta vs tors. theta energy: -45.107 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: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -737.742347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.742347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.942347 (E_RNA) where: Base-Base interactions energy: -404.964 where: short stacking energy: -155.221 Base-Backbone interact. energy: -2.958 local terms energy: -202.020303 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -769.356349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.356349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.556349 (E_RNA) where: Base-Base interactions energy: -424.026 where: short stacking energy: -168.354 Base-Backbone interact. energy: -3.759 local terms energy: -213.771525 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -42.941 flat angles P-C4'-P energy: -33.450 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: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -769.514919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.514919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.714919 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -173.133 Base-Backbone interact. energy: -2.954 local terms energy: -210.714911 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -43.065 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -33.351 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -763.891559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.891559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.691559 (E_RNA) where: Base-Base interactions energy: -417.769 where: short stacking energy: -166.258 Base-Backbone interact. energy: -3.075 local terms energy: -209.847788 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -32.049 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -761.187297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.187297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.187297 (E_RNA) where: Base-Base interactions energy: -422.940 where: short stacking energy: -167.514 Base-Backbone interact. energy: -3.613 local terms energy: -208.634040 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -29.635 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -763.231241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.231241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.431241 (E_RNA) where: Base-Base interactions energy: -426.751 where: short stacking energy: -170.588 Base-Backbone interact. energy: -2.378 local terms energy: -206.302811 where: bonds (distance) C4'-P energy: -44.632 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -45.294 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: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -753.041381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.041381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.241381 (E_RNA) where: Base-Base interactions energy: -409.456 where: short stacking energy: -160.901 Base-Backbone interact. energy: -2.926 local terms energy: -212.859648 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -42.877 flat angles P-C4'-P energy: -34.177 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -755.676610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.676610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.876610 (E_RNA) where: Base-Base interactions energy: -418.992 where: short stacking energy: -166.383 Base-Backbone interact. energy: -3.606 local terms energy: -205.278693 where: bonds (distance) C4'-P energy: -43.270 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -751.456441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.456441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.256441 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -152.602 Base-Backbone interact. energy: -4.555 local terms energy: -211.723177 where: bonds (distance) C4'-P energy: -41.244 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -45.421 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -748.010452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.010452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.210452 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -161.504 Base-Backbone interact. energy: -2.920 local terms energy: -208.375554 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -41.946 flat angles C4'-P-C4' energy: -43.161 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -728.499051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.499051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.699051 (E_RNA) where: Base-Base interactions energy: -393.699 where: short stacking energy: -155.684 Base-Backbone interact. energy: -2.925 local terms energy: -204.074833 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -767.647823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.647823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.647823 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -170.782 Base-Backbone interact. energy: -4.275 local terms energy: -211.254937 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -41.248 flat angles P-C4'-P energy: -32.970 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -772.205673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.205673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.405673 (E_RNA) where: Base-Base interactions energy: -423.586 where: short stacking energy: -168.743 Base-Backbone interact. energy: -2.948 local terms energy: -217.871755 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -34.104 tors. eta vs tors. theta energy: -48.815 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: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -768.472780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.472780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.672780 (E_RNA) where: Base-Base interactions energy: -425.595 where: short stacking energy: -167.258 Base-Backbone interact. energy: -3.447 local terms energy: -211.630485 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -41.803 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -760.550790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.550790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.150790 (E_RNA) where: Base-Base interactions energy: -421.947 where: short stacking energy: -170.891 Base-Backbone interact. energy: -2.473 local terms energy: -204.730731 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -27.490 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: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -746.214589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.214589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.214589 (E_RNA) where: Base-Base interactions energy: -412.890 where: short stacking energy: -163.097 Base-Backbone interact. energy: -3.091 local terms energy: -204.233609 where: bonds (distance) C4'-P energy: -45.475 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -43.754 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -755.845080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.845080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.045080 (E_RNA) where: Base-Base interactions energy: -416.507 where: short stacking energy: -166.748 Base-Backbone interact. energy: -3.260 local terms energy: -208.277987 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.378 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: -127.800 (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: 445 Temperature: 1.200000 Total energy: -756.945091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.945091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.145091 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -164.942 Base-Backbone interact. energy: -3.399 local terms energy: -207.569463 where: bonds (distance) C4'-P energy: -43.282 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -30.950 tors. eta vs tors. theta energy: -45.355 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -753.711208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.711208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.911208 (E_RNA) where: Base-Base interactions energy: -415.412 where: short stacking energy: -155.203 Base-Backbone interact. energy: -2.915 local terms energy: -207.584169 where: bonds (distance) C4'-P energy: -46.552 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -42.887 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -752.688621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.688621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.488621 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -162.999 Base-Backbone interact. energy: -2.343 local terms energy: -202.456982 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -42.469 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -43.776 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -728.211591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.211591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.411591 (E_RNA) where: Base-Base interactions energy: -394.518 where: short stacking energy: -150.571 Base-Backbone interact. energy: -3.769 local terms energy: -202.124600 where: bonds (distance) C4'-P energy: -43.981 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -42.272 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -769.303935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.303935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.503935 (E_RNA) where: Base-Base interactions energy: -428.762 where: short stacking energy: -171.969 Base-Backbone interact. energy: -2.744 local terms energy: -209.998443 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -43.210 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -46.785 Dist. restrs. and SS energy: -127.800 (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: 446 Temperature: 0.950000 Total energy: -771.787870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.787870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.987870 (E_RNA) where: Base-Base interactions energy: -428.454 where: short stacking energy: -169.479 Base-Backbone interact. energy: -3.274 local terms energy: -212.260000 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -48.656 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: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -764.452245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.452245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.652245 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -168.083 Base-Backbone interact. energy: -1.973 local terms energy: -211.475567 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -41.688 flat angles P-C4'-P energy: -33.695 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: -127.800 (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: 446 Temperature: 1.050000 Total energy: -765.484328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.484328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.084328 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -160.326 Base-Backbone interact. energy: -6.021 local terms energy: -214.258308 where: bonds (distance) C4'-P energy: -46.486 bonds (distance) P-C4' energy: -44.891 flat angles C4'-P-C4' energy: -43.010 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -46.116 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: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -765.574496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.574496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.774496 (E_RNA) where: Base-Base interactions energy: -424.189 where: short stacking energy: -165.148 Base-Backbone interact. energy: -3.216 local terms energy: -210.369877 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -42.928 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -47.202 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: 6, replica: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -756.198430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.198430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.398430 (E_RNA) where: Base-Base interactions energy: -413.862 where: short stacking energy: -167.175 Base-Backbone interact. energy: -3.289 local terms energy: -211.247394 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -44.477 flat angles P-C4'-P energy: -30.540 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -760.755488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.755488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.955488 (E_RNA) where: Base-Base interactions energy: -416.541 where: short stacking energy: -166.416 Base-Backbone interact. energy: -3.002 local terms energy: -213.413098 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -39.942 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -744.240577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.240577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.240577 (E_RNA) where: Base-Base interactions energy: -408.573 where: short stacking energy: -157.067 Base-Backbone interact. energy: -3.037 local terms energy: -206.631205 where: bonds (distance) C4'-P energy: -43.622 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -41.226 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -738.349802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.349802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.349802 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -158.606 Base-Backbone interact. energy: -4.029 local terms energy: -205.397390 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -43.711 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -751.597037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.597037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.597037 (E_RNA) where: Base-Base interactions energy: -409.881 where: short stacking energy: -162.277 Base-Backbone interact. energy: -2.956 local terms energy: -212.759409 where: bonds (distance) C4'-P energy: -47.992 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -769.154918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.154918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.354918 (E_RNA) where: Base-Base interactions energy: -424.483 where: short stacking energy: -170.462 Base-Backbone interact. energy: -3.373 local terms energy: -213.498691 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -41.600 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -48.283 Dist. restrs. and SS energy: -127.800 (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: 447 Temperature: 0.950000 Total energy: -766.689464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.689464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.889464 (E_RNA) where: Base-Base interactions energy: -421.851 where: short stacking energy: -169.425 Base-Backbone interact. energy: -2.855 local terms energy: -214.183226 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -45.151 flat angles C4'-P-C4' energy: -42.114 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -763.511902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.511902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.911902 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -161.071 Base-Backbone interact. energy: -2.511 local terms energy: -206.439265 where: bonds (distance) C4'-P energy: -46.172 bonds (distance) P-C4' energy: -42.385 flat angles C4'-P-C4' energy: -39.305 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -46.985 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: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -767.368116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.368116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.568116 (E_RNA) where: Base-Base interactions energy: -418.587 where: short stacking energy: -163.194 Base-Backbone interact. energy: -1.972 local terms energy: -219.008466 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -765.779482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.779482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.779482 (E_RNA) where: Base-Base interactions energy: -427.140 where: short stacking energy: -170.224 Base-Backbone interact. energy: -3.157 local terms energy: -209.481977 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -41.878 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -48.613 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -748.951378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.951378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151378 (E_RNA) where: Base-Base interactions energy: -415.213 where: short stacking energy: -163.976 Base-Backbone interact. energy: -3.091 local terms energy: -202.846605 where: bonds (distance) C4'-P energy: -44.333 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -42.373 flat angles P-C4'-P energy: -30.817 tors. eta vs tors. theta energy: -43.528 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -752.618552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.618552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.818552 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -167.921 Base-Backbone interact. energy: -3.429 local terms energy: -203.490080 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -41.076 flat angles C4'-P-C4' energy: -39.478 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: -127.800 (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: 447 Temperature: 1.250000 Total energy: -747.151041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.151041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.151041 (E_RNA) where: Base-Base interactions energy: -407.325 where: short stacking energy: -159.830 Base-Backbone interact. energy: -3.002 local terms energy: -210.823900 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -738.716166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.716166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516166 (E_RNA) where: Base-Base interactions energy: -402.313 where: short stacking energy: -152.278 Base-Backbone interact. energy: -2.954 local terms energy: -200.249886 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -40.396 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -42.851 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -743.717493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.717493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.917493 (E_RNA) where: Base-Base interactions energy: -408.146 where: short stacking energy: -158.290 Base-Backbone interact. energy: -4.516 local terms energy: -203.256252 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -771.604667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.604667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.404667 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -167.909 Base-Backbone interact. energy: -2.960 local terms energy: -212.890100 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -31.999 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -769.198596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.198596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.398596 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -166.240 Base-Backbone interact. energy: -3.370 local terms energy: -216.788807 where: bonds (distance) C4'-P energy: -46.038 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -47.726 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: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -761.360402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.360402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.560402 (E_RNA) where: Base-Base interactions energy: -420.954 where: short stacking energy: -165.088 Base-Backbone interact. energy: -3.251 local terms energy: -209.355306 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: -127.800 (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: 448 Temperature: 1.050000 Total energy: -760.884545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.884545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.084545 (E_RNA) where: Base-Base interactions energy: -421.069 where: short stacking energy: -165.759 Base-Backbone interact. energy: -3.172 local terms energy: -208.843704 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -32.255 tors. eta vs tors. theta energy: -44.906 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -767.540383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.540383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.740383 (E_RNA) where: Base-Base interactions energy: -425.976 where: short stacking energy: -165.119 Base-Backbone interact. energy: -3.322 local terms energy: -210.441959 where: bonds (distance) C4'-P energy: -41.133 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -44.262 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -46.374 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: 6, replica: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -753.544456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.544456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.144456 (E_RNA) where: Base-Base interactions energy: -407.045 where: short stacking energy: -158.271 Base-Backbone interact. energy: -1.502 local terms energy: -213.598173 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -45.161 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -44.287 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -757.407177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.407177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.607177 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -165.376 Base-Backbone interact. energy: -3.009 local terms energy: -207.202507 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -745.856779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.856779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.256779 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -151.130 Base-Backbone interact. energy: -3.371 local terms energy: -209.357182 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -33.636 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: 448 Temperature: 1.300000 Total energy: -736.157139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.157139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157139 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -158.491 Base-Backbone interact. energy: -3.005 local terms energy: -206.348080 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -38.993 flat angles C4'-P-C4' energy: -43.425 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -743.397085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.397085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.397085 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -169.572 Base-Backbone interact. energy: -3.266 local terms energy: -200.669162 where: bonds (distance) C4'-P energy: -41.542 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -772.089619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.089619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.489619 (E_RNA) where: Base-Base interactions energy: -420.818 where: short stacking energy: -166.256 Base-Backbone interact. energy: -3.047 local terms energy: -218.624852 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -34.010 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -765.092203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.092203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.092203 (E_RNA) where: Base-Base interactions energy: -418.735 where: short stacking energy: -165.462 Base-Backbone interact. energy: -2.953 local terms energy: -217.404446 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -43.340 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -48.726 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -758.660231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.660231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.660231 (E_RNA) where: Base-Base interactions energy: -419.763 where: short stacking energy: -171.367 Base-Backbone interact. energy: -3.793 local terms energy: -209.104301 where: bonds (distance) C4'-P energy: -45.559 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -765.290676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.290676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.490676 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -167.206 Base-Backbone interact. energy: -2.918 local terms energy: -216.257800 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -756.803061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.803061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.403061 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -161.098 Base-Backbone interact. energy: -1.708 local terms energy: -208.673041 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -43.952 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -45.713 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: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -760.690700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.690700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.890700 (E_RNA) where: Base-Base interactions energy: -416.838 where: short stacking energy: -162.422 Base-Backbone interact. energy: -2.949 local terms energy: -213.104082 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -45.111 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: -127.800 (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: 449 Temperature: 1.200000 Total energy: -758.933465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.933465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.933465 (E_RNA) where: Base-Base interactions energy: -416.252 where: short stacking energy: -163.116 Base-Backbone interact. energy: -3.508 local terms energy: -213.174264 where: bonds (distance) C4'-P energy: -42.225 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -44.780 flat angles P-C4'-P energy: -34.607 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -747.995867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.995867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.595867 (E_RNA) where: Base-Base interactions energy: -407.638 where: short stacking energy: -160.711 Base-Backbone interact. energy: -3.083 local terms energy: -205.874534 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -40.802 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -45.599 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: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -738.195983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.195983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.195983 (E_RNA) where: Base-Base interactions energy: -412.573 where: short stacking energy: -162.329 Base-Backbone interact. energy: -1.179 local terms energy: -198.444099 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.070 flat angles C4'-P-C4' energy: -38.501 flat angles P-C4'-P energy: -29.233 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -746.644817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.644817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.844817 (E_RNA) where: Base-Base interactions energy: -403.428 where: short stacking energy: -161.708 Base-Backbone interact. energy: -2.965 local terms energy: -212.451818 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -43.065 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -47.190 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -769.272800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.272800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.472800 (E_RNA) where: Base-Base interactions energy: -424.891 where: short stacking energy: -168.440 Base-Backbone interact. energy: -2.970 local terms energy: -213.611955 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -46.591 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -773.291121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.291121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.491121 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -170.913 Base-Backbone interact. energy: -3.299 local terms energy: -214.493596 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -44.075 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -769.839806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.839806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.839806 (E_RNA) where: Base-Base interactions energy: -425.104 where: short stacking energy: -167.303 Base-Backbone interact. energy: -3.012 local terms energy: -215.723782 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -756.279834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.279834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.479834 (E_RNA) where: Base-Base interactions energy: -416.515 where: short stacking energy: -163.215 Base-Backbone interact. energy: -2.986 local terms energy: -208.978520 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -42.483 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: -127.800 (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: 450 Temperature: 1.100000 Total energy: -757.819534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.819534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.619534 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -158.552 Base-Backbone interact. energy: -3.629 local terms energy: -211.077814 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -757.902249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.902249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.302249 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -165.623 Base-Backbone interact. energy: -3.019 local terms energy: -208.694072 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -31.736 tors. eta vs tors. theta energy: -47.908 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: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -761.825603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.825603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.625603 (E_RNA) where: Base-Base interactions energy: -414.238 where: short stacking energy: -159.350 Base-Backbone interact. energy: -3.743 local terms energy: -210.644621 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -45.568 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -45.659 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: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -752.650854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.650854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.050854 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -159.993 Base-Backbone interact. energy: -3.076 local terms energy: -206.356756 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -33.448 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -744.718506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.718506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.118506 (E_RNA) where: Base-Base interactions energy: -408.495 where: short stacking energy: -155.501 Base-Backbone interact. energy: -2.983 local terms energy: -203.640499 where: bonds (distance) C4'-P energy: -45.781 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -39.070 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: 10, replica: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -740.638259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.638259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038259 (E_RNA) where: Base-Base interactions energy: -403.337 where: short stacking energy: -155.731 Base-Backbone interact. energy: -3.215 local terms energy: -204.486458 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -42.627 flat angles C4'-P-C4' energy: -45.308 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -43.200 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -765.409930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.409930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.609930 (E_RNA) where: Base-Base interactions energy: -422.555 where: short stacking energy: -170.480 Base-Backbone interact. energy: -3.080 local terms energy: -211.974899 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -43.057 flat angles C4'-P-C4' energy: -43.341 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -770.731339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.731339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.931339 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -171.093 Base-Backbone interact. energy: -2.978 local terms energy: -212.735998 where: bonds (distance) C4'-P energy: -45.786 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -32.796 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -757.560651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.560651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.760651 (E_RNA) where: Base-Base interactions energy: -420.183 where: short stacking energy: -164.741 Base-Backbone interact. energy: -3.602 local terms energy: -205.975129 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -41.769 flat angles C4'-P-C4' energy: -43.672 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -765.571297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.571297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.571297 (E_RNA) where: Base-Base interactions energy: -421.160 where: short stacking energy: -163.506 Base-Backbone interact. energy: -3.220 local terms energy: -215.191420 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -43.509 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -756.815879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.815879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.015879 (E_RNA) where: Base-Base interactions energy: -418.443 where: short stacking energy: -166.333 Base-Backbone interact. energy: -1.786 local terms energy: -208.787713 where: bonds (distance) C4'-P energy: -43.923 bonds (distance) P-C4' energy: -42.735 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -34.109 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -759.734900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.734900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.934900 (E_RNA) where: Base-Base interactions energy: -419.117 where: short stacking energy: -168.737 Base-Backbone interact. energy: -3.552 local terms energy: -209.265985 where: bonds (distance) C4'-P energy: -43.552 bonds (distance) P-C4' energy: -41.094 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -33.108 tors. eta vs tors. theta energy: -47.425 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -748.942549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.942549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.342549 (E_RNA) where: Base-Base interactions energy: -416.626 where: short stacking energy: -166.089 Base-Backbone interact. energy: -2.972 local terms energy: -199.744502 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -39.882 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -26.845 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: -129.600 (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: 451 Temperature: 1.250000 Total energy: -749.435294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.435294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.635294 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -163.298 Base-Backbone interact. energy: -2.956 local terms energy: -203.052608 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -41.791 flat angles C4'-P-C4' energy: -41.653 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -41.860 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: 9, replica: 6 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -738.069377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.069377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.669377 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -152.649 Base-Backbone interact. energy: -3.176 local terms energy: -208.048644 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -43.961 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -44.819 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: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -729.658162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.658162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.858162 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -160.535 Base-Backbone interact. energy: -1.421 local terms energy: -203.305436 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -41.412 flat angles P-C4'-P energy: -32.817 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -773.884654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.884654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.084654 (E_RNA) where: Base-Base interactions energy: -429.710 where: short stacking energy: -171.061 Base-Backbone interact. energy: -3.274 local terms energy: -213.100235 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -43.274 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -47.403 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: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -771.945161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.945161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.145161 (E_RNA) where: Base-Base interactions energy: -422.937 where: short stacking energy: -164.946 Base-Backbone interact. energy: -2.887 local terms energy: -218.321029 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -44.688 flat angles P-C4'-P energy: -34.059 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -127.800 (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: 452 Temperature: 1.000000 Total energy: -770.904372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.904372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.104372 (E_RNA) where: Base-Base interactions energy: -423.760 where: short stacking energy: -164.637 Base-Backbone interact. energy: -3.495 local terms energy: -215.848540 where: bonds (distance) C4'-P energy: -44.209 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -45.334 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -47.294 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: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -763.842887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.842887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.042887 (E_RNA) where: Base-Base interactions energy: -423.747 where: short stacking energy: -167.931 Base-Backbone interact. energy: -3.146 local terms energy: -209.149387 where: bonds (distance) C4'-P energy: -45.529 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -48.083 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: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -753.862396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.862396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.062396 (E_RNA) where: Base-Base interactions energy: -419.007 where: short stacking energy: -155.313 Base-Backbone interact. energy: -3.076 local terms energy: -203.979281 where: bonds (distance) C4'-P energy: -42.350 bonds (distance) P-C4' energy: -41.422 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -743.902343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.902343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.702343 (E_RNA) where: Base-Base interactions energy: -405.910 where: short stacking energy: -156.213 Base-Backbone interact. energy: -3.395 local terms energy: -201.397789 where: bonds (distance) C4'-P energy: -42.678 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -31.319 tors. eta vs tors. theta energy: -46.063 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -743.347620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.347620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.547620 (E_RNA) where: Base-Base interactions energy: -409.595 where: short stacking energy: -160.301 Base-Backbone interact. energy: -2.893 local terms energy: -203.059634 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -43.960 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -748.625040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.625040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.825040 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -155.964 Base-Backbone interact. energy: -2.997 local terms energy: -202.244157 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -40.732 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -738.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.763964 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -159.196 Base-Backbone interact. energy: -2.784 local terms energy: -207.511809 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -42.952 flat angles C4'-P-C4' energy: -39.572 flat angles P-C4'-P energy: -33.284 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -746.384154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.384154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.984154 (E_RNA) where: Base-Base interactions energy: -404.252 where: short stacking energy: -154.554 Base-Backbone interact. energy: -2.987 local terms energy: -207.745010 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -44.256 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -46.358 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: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -772.226468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.226468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.426468 (E_RNA) where: Base-Base interactions energy: -431.238 where: short stacking energy: -172.574 Base-Backbone interact. energy: -2.565 local terms energy: -210.623532 where: bonds (distance) C4'-P energy: -44.730 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -769.997754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.997754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.197754 (E_RNA) where: Base-Base interactions energy: -426.447 where: short stacking energy: -169.220 Base-Backbone interact. energy: -2.510 local terms energy: -213.240912 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -42.749 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -767.598527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.598527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.798527 (E_RNA) where: Base-Base interactions energy: -422.993 where: short stacking energy: -163.621 Base-Backbone interact. energy: -3.216 local terms energy: -213.589894 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -44.111 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -770.887317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.887317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.087317 (E_RNA) where: Base-Base interactions energy: -426.037 where: short stacking energy: -170.674 Base-Backbone interact. energy: -3.508 local terms energy: -213.542177 where: bonds (distance) C4'-P energy: -47.239 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -748.296630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.296630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.696630 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -144.704 Base-Backbone interact. energy: -3.150 local terms energy: -206.259191 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -33.928 tors. eta vs tors. theta energy: -40.656 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: 6, replica: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -761.471764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.471764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.471764 (E_RNA) where: Base-Base interactions energy: -424.939 where: short stacking energy: -165.880 Base-Backbone interact. energy: -3.092 local terms energy: -207.440215 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -751.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.387088 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -151.994 Base-Backbone interact. energy: -3.247 local terms energy: -209.136221 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -744.934736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.934736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.934736 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -163.178 Base-Backbone interact. energy: -3.353 local terms energy: -208.279072 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -43.829 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -751.627294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.627294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.827294 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -160.915 Base-Backbone interact. energy: -2.999 local terms energy: -208.624339 where: bonds (distance) C4'-P energy: -41.779 bonds (distance) P-C4' energy: -43.631 flat angles C4'-P-C4' energy: -42.937 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -47.245 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: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -738.000620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.000620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.600620 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -153.368 Base-Backbone interact. energy: -2.942 local terms energy: -202.689585 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -41.143 flat angles C4'-P-C4' energy: -44.710 flat angles P-C4'-P energy: -32.305 tors. eta vs tors. theta energy: -42.393 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -770.192073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.192073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.392073 (E_RNA) where: Base-Base interactions energy: -429.731 where: short stacking energy: -171.702 Base-Backbone interact. energy: -2.123 local terms energy: -210.537903 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -43.097 flat angles C4'-P-C4' energy: -42.176 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -47.926 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -769.819941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.819941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.019941 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -168.696 Base-Backbone interact. energy: -3.700 local terms energy: -211.564078 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -772.726293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.726293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.926293 (E_RNA) where: Base-Base interactions energy: -423.812 where: short stacking energy: -166.733 Base-Backbone interact. energy: -3.156 local terms energy: -217.958286 where: bonds (distance) C4'-P energy: -46.423 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -766.695237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.695237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.895237 (E_RNA) where: Base-Base interactions energy: -426.118 where: short stacking energy: -168.536 Base-Backbone interact. energy: -3.531 local terms energy: -209.245723 where: bonds (distance) C4'-P energy: -43.377 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: -127.800 (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: 454 Temperature: 1.100000 Total energy: -763.049135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.049135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.249135 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -164.436 Base-Backbone interact. energy: -3.011 local terms energy: -212.112520 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -41.574 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -47.831 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: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -763.528533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.528533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.728533 (E_RNA) where: Base-Base interactions energy: -422.765 where: short stacking energy: -164.927 Base-Backbone interact. energy: -3.665 local terms energy: -209.298759 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -45.675 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -752.297081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.297081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.297081 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -165.856 Base-Backbone interact. energy: -3.844 local terms energy: -210.201713 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -48.490 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -752.199974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.199974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.599974 (E_RNA) where: Base-Base interactions energy: -408.472 where: short stacking energy: -158.514 Base-Backbone interact. energy: -2.936 local terms energy: -211.191656 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -46.247 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: 9, replica: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -725.600353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.600353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.800353 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -141.843 Base-Backbone interact. energy: -3.097 local terms energy: -205.870864 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -42.653 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: -127.800 (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: 454 Temperature: 1.350000 Total energy: -732.151011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.151011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.951011 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -151.528 Base-Backbone interact. energy: -2.936 local terms energy: -200.699951 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -40.634 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -769.149286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.149286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.349286 (E_RNA) where: Base-Base interactions energy: -424.368 where: short stacking energy: -165.468 Base-Backbone interact. energy: -3.552 local terms energy: -213.428811 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -44.909 flat angles C4'-P-C4' energy: -41.104 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -764.884042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.084042 (E_RNA) where: Base-Base interactions energy: -420.410 where: short stacking energy: -164.747 Base-Backbone interact. energy: -3.242 local terms energy: -213.432258 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -42.439 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -766.591371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.591371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.791371 (E_RNA) where: Base-Base interactions energy: -421.413 where: short stacking energy: -163.979 Base-Backbone interact. energy: -3.309 local terms energy: -214.069430 where: bonds (distance) C4'-P energy: -46.556 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -32.509 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -763.546590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.546590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.546590 (E_RNA) where: Base-Base interactions energy: -427.882 where: short stacking energy: -166.601 Base-Backbone interact. energy: -3.052 local terms energy: -206.613107 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -44.260 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -766.688202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.688202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.888202 (E_RNA) where: Base-Base interactions energy: -421.020 where: short stacking energy: -166.810 Base-Backbone interact. energy: -3.450 local terms energy: -214.418315 where: bonds (distance) C4'-P energy: -45.582 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -35.516 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -756.337910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.337910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.737910 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -164.769 Base-Backbone interact. energy: -3.544 local terms energy: -210.644703 where: bonds (distance) C4'-P energy: -44.121 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -754.477318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.477318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.477318 (E_RNA) where: Base-Base interactions energy: -420.542 where: short stacking energy: -161.359 Base-Backbone interact. energy: -2.406 local terms energy: -205.529404 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -33.364 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -751.469352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.469352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.469352 (E_RNA) where: Base-Base interactions energy: -420.298 where: short stacking energy: -160.879 Base-Backbone interact. energy: -0.278 local terms energy: -204.892946 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -41.542 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -31.116 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: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -753.545424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.545424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.745424 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -160.467 Base-Backbone interact. energy: -3.447 local terms energy: -204.556558 where: bonds (distance) C4'-P energy: -43.670 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -44.195 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: 10, replica: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -733.538992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.538992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.538992 (E_RNA) where: Base-Base interactions energy: -401.437 where: short stacking energy: -156.890 Base-Backbone interact. energy: -3.494 local terms energy: -202.608486 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -38.847 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -44.338 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -768.807207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.807207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.007207 (E_RNA) where: Base-Base interactions energy: -424.663 where: short stacking energy: -168.628 Base-Backbone interact. energy: -2.974 local terms energy: -213.369802 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -768.993465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.993465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.193465 (E_RNA) where: Base-Base interactions energy: -425.131 where: short stacking energy: -169.130 Base-Backbone interact. energy: -4.053 local terms energy: -212.009341 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -42.149 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -35.366 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: -127.800 (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: 456 Temperature: 1.000000 Total energy: -769.781373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.781373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.781373 (E_RNA) where: Base-Base interactions energy: -425.607 where: short stacking energy: -164.935 Base-Backbone interact. energy: -3.145 local terms energy: -215.029025 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -33.716 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -771.419227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.419227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.619227 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -166.099 Base-Backbone interact. energy: -4.061 local terms energy: -214.473393 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -752.486375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.486375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.486375 (E_RNA) where: Base-Base interactions energy: -416.869 where: short stacking energy: -164.034 Base-Backbone interact. energy: -2.970 local terms energy: -206.647766 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -41.707 flat angles P-C4'-P energy: -31.854 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -743.890468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.890468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.090468 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -160.943 Base-Backbone interact. energy: -3.834 local terms energy: -208.058344 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -44.042 flat angles C4'-P-C4' energy: -41.097 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -750.167363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.167363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.767363 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -163.509 Base-Backbone interact. energy: -3.426 local terms energy: -200.728432 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -38.180 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -30.800 tors. eta vs tors. theta energy: -43.836 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -756.405294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.405294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.605294 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -164.797 Base-Backbone interact. energy: -3.009 local terms energy: -206.097999 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -45.229 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: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -738.659328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.659328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.459328 (E_RNA) where: Base-Base interactions energy: -400.372 where: short stacking energy: -154.175 Base-Backbone interact. energy: -3.132 local terms energy: -201.955497 where: bonds (distance) C4'-P energy: -43.401 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -41.043 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -45.392 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -734.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.394014 (E_RNA) where: Base-Base interactions energy: -403.998 where: short stacking energy: -154.559 Base-Backbone interact. energy: -3.249 local terms energy: -201.146912 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -41.234 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -33.255 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -771.123666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.123666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.323666 (E_RNA) where: Base-Base interactions energy: -425.797 where: short stacking energy: -166.733 Base-Backbone interact. energy: -2.958 local terms energy: -214.568160 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -44.292 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -46.591 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: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -765.219319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.219319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.419319 (E_RNA) where: Base-Base interactions energy: -421.897 where: short stacking energy: -162.515 Base-Backbone interact. energy: -3.023 local terms energy: -212.498876 where: bonds (distance) C4'-P energy: -46.784 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -32.144 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: 3, replica: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -764.924711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.924711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.124711 (E_RNA) where: Base-Base interactions energy: -424.604 where: short stacking energy: -168.793 Base-Backbone interact. energy: -2.968 local terms energy: -209.553107 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -48.583 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: 4, replica: 5 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -767.506748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.506748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.706748 (E_RNA) where: Base-Base interactions energy: -423.479 where: short stacking energy: -165.647 Base-Backbone interact. energy: -2.958 local terms energy: -213.270048 where: bonds (distance) C4'-P energy: -47.326 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -42.032 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -45.907 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: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -760.440634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.440634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.040634 (E_RNA) where: Base-Base interactions energy: -416.847 where: short stacking energy: -163.192 Base-Backbone interact. energy: -2.241 local terms energy: -209.953089 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -752.365112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.365112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.965112 (E_RNA) where: Base-Base interactions energy: -405.259 where: short stacking energy: -161.398 Base-Backbone interact. energy: -3.010 local terms energy: -212.696259 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -43.694 flat angles C4'-P-C4' energy: -43.374 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: -131.400 (S_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: 457 Temperature: 1.200000 Total energy: -748.199260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.199260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.999260 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -163.040 Base-Backbone interact. energy: -1.321 local terms energy: -208.137713 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -43.944 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -47.460 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -750.450849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.450849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.250849 (E_RNA) where: Base-Base interactions energy: -405.799 where: short stacking energy: -150.381 Base-Backbone interact. energy: -2.999 local terms energy: -208.452992 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -43.990 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: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -743.836244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.836244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.236244 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -158.478 Base-Backbone interact. energy: -3.133 local terms energy: -205.470304 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -44.747 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -29.051 tors. eta vs tors. theta energy: -45.341 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: 457 Temperature: 1.350000 Total energy: -735.556208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.556208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.156208 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -149.774 Base-Backbone interact. energy: -2.988 local terms energy: -196.054405 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -42.835 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -770.435404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.435404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.635404 (E_RNA) where: Base-Base interactions energy: -418.563 where: short stacking energy: -164.828 Base-Backbone interact. energy: -3.596 local terms energy: -220.476444 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -45.239 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -34.730 tors. eta vs tors. theta energy: -47.735 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: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -765.425612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.425612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.225612 (E_RNA) where: Base-Base interactions energy: -418.744 where: short stacking energy: -169.770 Base-Backbone interact. energy: -2.898 local terms energy: -210.583570 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -42.832 flat angles C4'-P-C4' energy: -43.138 flat angles P-C4'-P energy: -35.456 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -765.555942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.555942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.755942 (E_RNA) where: Base-Base interactions energy: -424.456 where: short stacking energy: -165.364 Base-Backbone interact. energy: -3.910 local terms energy: -209.389967 where: bonds (distance) C4'-P energy: -44.904 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -33.328 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: -127.800 (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: 458 Temperature: 1.050000 Total energy: -764.302804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.302804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.302804 (E_RNA) where: Base-Base interactions energy: -426.298 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.914 local terms energy: -211.090556 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -40.042 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -741.885841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.885841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.085841 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -161.274 Base-Backbone interact. energy: -3.046 local terms energy: -209.984198 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -40.950 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -748.964674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.964674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.964674 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -167.922 Base-Backbone interact. energy: -2.552 local terms energy: -209.331341 where: bonds (distance) C4'-P energy: -43.987 bonds (distance) P-C4' energy: -40.299 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -761.912868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.912868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.112868 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -168.354 Base-Backbone interact. energy: -3.667 local terms energy: -206.427075 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -43.475 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -46.695 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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -746.068604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.068604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268604 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -173.123 Base-Backbone interact. energy: -1.936 local terms energy: -204.899414 where: bonds (distance) C4'-P energy: -39.115 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -41.546 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -737.662388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.662388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.662388 (E_RNA) where: Base-Base interactions energy: -400.165 where: short stacking energy: -160.154 Base-Backbone interact. energy: -2.882 local terms energy: -208.615032 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -44.097 flat angles P-C4'-P energy: -32.123 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -745.600008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.600008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.600008 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -162.140 Base-Backbone interact. energy: -2.975 local terms energy: -202.655266 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -40.982 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -764.416311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.416311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.616311 (E_RNA) where: Base-Base interactions energy: -421.329 where: short stacking energy: -158.124 Base-Backbone interact. energy: -3.896 local terms energy: -211.391134 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -44.738 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -43.068 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -768.992836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.992836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.592836 (E_RNA) where: Base-Base interactions energy: -423.316 where: short stacking energy: -174.967 Base-Backbone interact. energy: -2.233 local terms energy: -212.043764 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -42.309 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -35.950 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -131.400 (S_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: 459 Temperature: 1.000000 Total energy: -765.588215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.588215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.388215 (E_RNA) where: Base-Base interactions energy: -421.086 where: short stacking energy: -159.015 Base-Backbone interact. energy: -3.035 local terms energy: -208.267123 where: bonds (distance) C4'-P energy: -46.785 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -42.991 flat angles P-C4'-P energy: -31.047 tors. eta vs tors. theta energy: -44.080 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -749.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.235273 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -159.488 Base-Backbone interact. energy: -2.775 local terms energy: -205.692011 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -45.520 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -756.241848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.241848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.441848 (E_RNA) where: Base-Base interactions energy: -418.428 where: short stacking energy: -164.699 Base-Backbone interact. energy: -1.877 local terms energy: -208.136042 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -44.248 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -755.607073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.807073 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -160.861 Base-Backbone interact. energy: -2.949 local terms energy: -212.236761 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -43.674 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -747.647779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.647779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.047779 (E_RNA) where: Base-Base interactions energy: -404.959 where: short stacking energy: -161.737 Base-Backbone interact. energy: -3.446 local terms energy: -209.643264 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -42.197 flat angles P-C4'-P energy: -33.129 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -741.324334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.324334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.324334 (E_RNA) where: Base-Base interactions energy: -414.565 where: short stacking energy: -160.568 Base-Backbone interact. energy: -3.073 local terms energy: -197.686672 where: bonds (distance) C4'-P energy: -41.576 bonds (distance) P-C4' energy: -37.843 flat angles C4'-P-C4' energy: -41.264 flat angles P-C4'-P energy: -32.814 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: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -739.854175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.854175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.054175 (E_RNA) where: Base-Base interactions energy: -401.768 where: short stacking energy: -158.593 Base-Backbone interact. energy: -2.845 local terms energy: -207.441208 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -39.090 flat angles P-C4'-P energy: -33.015 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -728.765384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.765384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.765384 (E_RNA) where: Base-Base interactions energy: -398.671 where: short stacking energy: -150.784 Base-Backbone interact. energy: -3.030 local terms energy: -201.064666 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -42.573 flat angles C4'-P-C4' energy: -39.234 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -768.147920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.147920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.947920 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -154.953 Base-Backbone interact. energy: -3.457 local terms energy: -207.015132 where: bonds (distance) C4'-P energy: -46.871 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -43.481 flat angles P-C4'-P energy: -33.949 tors. eta vs tors. theta energy: -40.309 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -772.457146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.457146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.857146 (E_RNA) where: Base-Base interactions energy: -428.371 where: short stacking energy: -165.421 Base-Backbone interact. energy: -2.905 local terms energy: -211.581583 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -43.704 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: -129.600 (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: 460 Temperature: 1.000000 Total energy: -756.900970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.900970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.500970 (E_RNA) where: Base-Base interactions energy: -413.265 where: short stacking energy: -155.415 Base-Backbone interact. energy: -2.800 local terms energy: -209.436177 where: bonds (distance) C4'-P energy: -44.672 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -31.134 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -757.571446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.571446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.771446 (E_RNA) where: Base-Base interactions energy: -411.967 where: short stacking energy: -161.690 Base-Backbone interact. energy: -3.278 local terms energy: -214.526130 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -45.437 flat angles C4'-P-C4' energy: -42.396 flat angles P-C4'-P energy: -34.021 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: -127.800 (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: 460 Temperature: 1.100000 Total energy: -753.180720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.180720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.380720 (E_RNA) where: Base-Base interactions energy: -414.187 where: short stacking energy: -163.550 Base-Backbone interact. energy: -3.056 local terms energy: -208.137518 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -43.870 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -749.322142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.322142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.322142 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -160.046 Base-Backbone interact. energy: -3.598 local terms energy: -210.940950 where: bonds (distance) C4'-P energy: -47.628 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.148 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -747.570832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.570832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.970832 (E_RNA) where: Base-Base interactions energy: -407.545 where: short stacking energy: -157.052 Base-Backbone interact. energy: -1.971 local terms energy: -208.454588 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -42.531 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -45.471 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: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -740.051765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.051765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.651765 (E_RNA) where: Base-Base interactions energy: -400.745 where: short stacking energy: -155.699 Base-Backbone interact. energy: -1.991 local terms energy: -205.915540 where: bonds (distance) C4'-P energy: -47.095 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -41.822 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: -131.400 (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: 460 Temperature: 1.300000 Total energy: -740.712653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.712653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.112653 (E_RNA) where: Base-Base interactions energy: -402.305 where: short stacking energy: -149.100 Base-Backbone interact. energy: -2.984 local terms energy: -205.823657 where: bonds (distance) C4'-P energy: -43.881 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -42.697 flat angles P-C4'-P energy: -30.922 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: -129.600 (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: 460 Temperature: 1.350000 Total energy: -726.331562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.331562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.931562 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -151.716 Base-Backbone interact. energy: -2.456 local terms energy: -195.207652 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -43.682 flat angles C4'-P-C4' energy: -40.578 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -42.829 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: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -773.393856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.393856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.593856 (E_RNA) where: Base-Base interactions energy: -427.940 where: short stacking energy: -169.919 Base-Backbone interact. energy: -2.351 local terms energy: -215.302791 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -44.705 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -48.825 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: 2, replica: 4 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -767.057541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.057541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.457541 (E_RNA) where: Base-Base interactions energy: -418.384 where: short stacking energy: -165.923 Base-Backbone interact. energy: -2.493 local terms energy: -216.580861 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.139 tors. eta vs tors. theta energy: -46.829 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: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -771.523225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.523225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.723225 (E_RNA) where: Base-Base interactions energy: -426.089 where: short stacking energy: -164.998 Base-Backbone interact. energy: -2.994 local terms energy: -214.640151 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -48.515 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: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -774.213223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.213223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.413223 (E_RNA) where: Base-Base interactions energy: -425.043 where: short stacking energy: -169.063 Base-Backbone interact. energy: -3.215 local terms energy: -218.155235 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.679 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -34.950 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -758.683413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.683413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.883413 (E_RNA) where: Base-Base interactions energy: -413.360 where: short stacking energy: -163.603 Base-Backbone interact. energy: -4.351 local terms energy: -213.172040 where: bonds (distance) C4'-P energy: -44.448 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -45.387 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: -127.800 (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: 461 Temperature: 1.150000 Total energy: -758.719973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.719973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.719973 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -169.679 Base-Backbone interact. energy: -3.279 local terms energy: -209.111248 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -42.839 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -43.264 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: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -738.049193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.049193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.249193 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -154.468 Base-Backbone interact. energy: -2.915 local terms energy: -208.843665 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -44.912 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -750.749847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.749847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.349847 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -153.938 Base-Backbone interact. energy: -3.664 local terms energy: -208.508235 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -44.435 flat angles P-C4'-P energy: -30.725 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: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -738.648350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.648350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.048350 (E_RNA) where: Base-Base interactions energy: -405.483 where: short stacking energy: -153.362 Base-Backbone interact. energy: -3.654 local terms energy: -199.911554 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -33.764 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -726.884235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.884235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.084235 (E_RNA) where: Base-Base interactions energy: -391.962 where: short stacking energy: -151.407 Base-Backbone interact. energy: -4.097 local terms energy: -203.025880 where: bonds (distance) C4'-P energy: -42.511 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -41.942 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -41.359 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -773.269889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.269889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.469889 (E_RNA) where: Base-Base interactions energy: -432.032 where: short stacking energy: -170.467 Base-Backbone interact. energy: -2.982 local terms energy: -210.456071 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -31.247 tors. eta vs tors. theta energy: -49.970 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: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -760.801685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.801685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.601685 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -155.651 Base-Backbone interact. energy: -3.064 local terms energy: -215.429704 where: bonds (distance) C4'-P energy: -47.459 bonds (distance) P-C4' energy: -43.489 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -34.035 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -768.087899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.087899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.287899 (E_RNA) where: Base-Base interactions energy: -426.122 where: short stacking energy: -162.042 Base-Backbone interact. energy: -2.924 local terms energy: -211.241466 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -44.445 flat angles P-C4'-P energy: -34.758 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -754.282775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.282775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.282775 (E_RNA) where: Base-Base interactions energy: -419.528 where: short stacking energy: -168.167 Base-Backbone interact. energy: -4.377 local terms energy: -204.377413 where: bonds (distance) C4'-P energy: -44.825 bonds (distance) P-C4' energy: -42.524 flat angles C4'-P-C4' energy: -39.109 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -43.372 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -757.349037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.349037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.349037 (E_RNA) where: Base-Base interactions energy: -414.613 where: short stacking energy: -167.342 Base-Backbone interact. energy: -2.991 local terms energy: -213.745178 where: bonds (distance) C4'-P energy: -46.553 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -44.447 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -749.496342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.496342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.696342 (E_RNA) where: Base-Base interactions energy: -411.325 where: short stacking energy: -161.603 Base-Backbone interact. energy: -3.486 local terms energy: -206.885134 where: bonds (distance) C4'-P energy: -43.484 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -745.051472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.051472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.451472 (E_RNA) where: Base-Base interactions energy: -401.521 where: short stacking energy: -153.884 Base-Backbone interact. energy: -1.767 local terms energy: -212.163653 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -32.573 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -741.441461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.441461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.241461 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -147.092 Base-Backbone interact. energy: -2.959 local terms energy: -198.223483 where: bonds (distance) C4'-P energy: -42.806 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -37.741 flat angles P-C4'-P energy: -31.646 tors. eta vs tors. theta energy: -42.449 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -742.554939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.554939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.554939 (E_RNA) where: Base-Base interactions energy: -413.528 where: short stacking energy: -150.754 Base-Backbone interact. energy: -2.482 local terms energy: -200.545000 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -40.283 flat angles P-C4'-P energy: -33.576 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -731.137288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.137288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.337288 (E_RNA) where: Base-Base interactions energy: -395.706 where: short stacking energy: -151.827 Base-Backbone interact. energy: -2.657 local terms energy: -204.974629 where: bonds (distance) C4'-P energy: -44.494 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.545 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -778.210874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.210874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.410874 (E_RNA) where: Base-Base interactions energy: -429.280 where: short stacking energy: -169.577 Base-Backbone interact. energy: -2.802 local terms energy: -218.329054 where: bonds (distance) C4'-P energy: -43.994 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -49.735 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: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -771.575024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.575024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.575024 (E_RNA) where: Base-Base interactions energy: -430.986 where: short stacking energy: -152.378 Base-Backbone interact. energy: -2.989 local terms energy: -211.600315 where: bonds (distance) C4'-P energy: -47.103 bonds (distance) P-C4' energy: -44.345 flat angles C4'-P-C4' energy: -42.675 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -42.821 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: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -767.258557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.258557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.858557 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -163.786 Base-Backbone interact. energy: -3.915 local terms energy: -213.919001 where: bonds (distance) C4'-P energy: -45.678 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -33.253 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -761.949246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.949246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.549246 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -156.294 Base-Backbone interact. energy: -2.976 local terms energy: -210.258025 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -42.659 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -762.033495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.033495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.033495 (E_RNA) where: Base-Base interactions energy: -421.140 where: short stacking energy: -163.537 Base-Backbone interact. energy: -2.994 local terms energy: -211.898942 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -41.892 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -45.781 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -756.551155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.551155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.151155 (E_RNA) where: Base-Base interactions energy: -418.787 where: short stacking energy: -163.540 Base-Backbone interact. energy: -3.083 local terms energy: -203.280674 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -38.015 flat angles C4'-P-C4' energy: -41.849 flat angles P-C4'-P energy: -33.945 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: 7, replica: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -763.053957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.053957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.253957 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -164.301 Base-Backbone interact. energy: -3.191 local terms energy: -213.252427 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -33.008 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -746.588907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.588907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.788907 (E_RNA) where: Base-Base interactions energy: -415.395 where: short stacking energy: -158.506 Base-Backbone interact. energy: -3.115 local terms energy: -200.278159 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -748.945287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.945287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.145287 (E_RNA) where: Base-Base interactions energy: -416.799 where: short stacking energy: -160.124 Base-Backbone interact. energy: -3.095 local terms energy: -201.251222 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -40.695 flat angles P-C4'-P energy: -31.223 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -738.024776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.024776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.624776 (E_RNA) where: Base-Base interactions energy: -402.037 where: short stacking energy: -154.076 Base-Backbone interact. energy: -1.695 local terms energy: -202.892249 where: bonds (distance) C4'-P energy: -45.186 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -38.782 flat angles P-C4'-P energy: -29.708 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: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -769.314765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.314765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.714765 (E_RNA) where: Base-Base interactions energy: -424.452 where: short stacking energy: -158.880 Base-Backbone interact. energy: -3.136 local terms energy: -212.126857 where: bonds (distance) C4'-P energy: -45.533 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -42.492 flat angles P-C4'-P energy: -32.563 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -771.458869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.458869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.658869 (E_RNA) where: Base-Base interactions energy: -423.210 where: short stacking energy: -166.563 Base-Backbone interact. energy: -3.109 local terms energy: -217.339564 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -33.827 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: -127.800 (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: 464 Temperature: 1.000000 Total energy: -757.702665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.702665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.902665 (E_RNA) where: Base-Base interactions energy: -417.900 where: short stacking energy: -167.410 Base-Backbone interact. energy: -1.696 local terms energy: -210.306503 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -44.457 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -47.625 Dist. restrs. and SS energy: -127.800 (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: 464 Temperature: 1.050000 Total energy: -758.885782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.885782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.485782 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -158.164 Base-Backbone interact. energy: -3.521 local terms energy: -210.398303 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -46.866 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: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -755.179552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.179552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.379552 (E_RNA) where: Base-Base interactions energy: -421.418 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.660 local terms energy: -205.301085 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -43.073 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -760.045113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.045113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.245113 (E_RNA) where: Base-Base interactions energy: -417.405 where: short stacking energy: -159.626 Base-Backbone interact. energy: -2.754 local terms energy: -212.086829 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -44.123 flat angles C4'-P-C4' energy: -41.985 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -753.146908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.146908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.746908 (E_RNA) where: Base-Base interactions energy: -411.591 where: short stacking energy: -162.017 Base-Backbone interact. energy: -3.032 local terms energy: -207.124034 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -42.360 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -46.599 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: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -754.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.097295 (E_RNA) where: Base-Base interactions energy: -418.679 where: short stacking energy: -162.307 Base-Backbone interact. energy: -3.482 local terms energy: -204.936489 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -37.747 flat angles C4'-P-C4' energy: -44.312 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -736.227797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.227797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.227797 (E_RNA) where: Base-Base interactions energy: -404.629 where: short stacking energy: -157.632 Base-Backbone interact. energy: -2.938 local terms energy: -202.661089 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -42.859 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -734.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.553708 (E_RNA) where: Base-Base interactions energy: -401.216 where: short stacking energy: -152.892 Base-Backbone interact. energy: -3.633 local terms energy: -203.705080 where: bonds (distance) C4'-P energy: -46.030 bonds (distance) P-C4' energy: -44.521 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -27.722 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -771.862324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.862324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.062324 (E_RNA) where: Base-Base interactions energy: -427.258 where: short stacking energy: -167.895 Base-Backbone interact. energy: -2.038 local terms energy: -214.766507 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -44.894 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -32.348 tors. eta vs tors. theta energy: -47.896 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: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -771.174284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.174284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.374284 (E_RNA) where: Base-Base interactions energy: -427.931 where: short stacking energy: -170.083 Base-Backbone interact. energy: -2.893 local terms energy: -212.550994 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -32.855 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -769.156572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.156572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.356572 (E_RNA) where: Base-Base interactions energy: -425.602 where: short stacking energy: -170.029 Base-Backbone interact. energy: -2.548 local terms energy: -213.206458 where: bonds (distance) C4'-P energy: -44.048 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -43.279 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -761.795821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.795821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.995821 (E_RNA) where: Base-Base interactions energy: -419.126 where: short stacking energy: -162.456 Base-Backbone interact. energy: -2.435 local terms energy: -212.434488 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -41.604 flat angles P-C4'-P energy: -34.544 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: -127.800 (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: 465 Temperature: 1.100000 Total energy: -749.569258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.569258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.369258 (E_RNA) where: Base-Base interactions energy: -410.255 where: short stacking energy: -156.319 Base-Backbone interact. energy: -2.891 local terms energy: -203.223750 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -30.150 tors. eta vs tors. theta energy: -44.752 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: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -753.322555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.322555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.522555 (E_RNA) where: Base-Base interactions energy: -412.143 where: short stacking energy: -161.765 Base-Backbone interact. energy: -3.922 local terms energy: -209.456924 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -40.589 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -44.335 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: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -749.971749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.971749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.971749 (E_RNA) where: Base-Base interactions energy: -414.731 where: short stacking energy: -164.059 Base-Backbone interact. energy: -3.213 local terms energy: -206.027056 where: bonds (distance) C4'-P energy: -42.404 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -39.328 flat angles P-C4'-P energy: -31.755 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -746.350269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.350269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.550269 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -165.943 Base-Backbone interact. energy: -3.286 local terms energy: -205.953309 where: bonds (distance) C4'-P energy: -44.781 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -30.406 tors. eta vs tors. theta energy: -47.866 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -746.283569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.283569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.883569 (E_RNA) where: Base-Base interactions energy: -406.624 where: short stacking energy: -162.403 Base-Backbone interact. energy: -2.637 local terms energy: -205.621994 where: bonds (distance) C4'-P energy: -41.120 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -45.421 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -741.218660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.218660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.818660 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -153.010 Base-Backbone interact. energy: -1.366 local terms energy: -204.623412 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -41.661 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -44.090 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: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -772.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.743446 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -169.915 Base-Backbone interact. energy: -3.775 local terms energy: -214.031790 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -44.877 flat angles P-C4'-P energy: -34.848 tors. eta vs tors. theta energy: -45.750 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -773.373234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.373234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.573234 (E_RNA) where: Base-Base interactions energy: -428.250 where: short stacking energy: -170.454 Base-Backbone interact. energy: -3.567 local terms energy: -213.756399 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -43.284 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -32.622 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -762.622797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.622797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.222797 (E_RNA) where: Base-Base interactions energy: -416.598 where: short stacking energy: -165.544 Base-Backbone interact. energy: -3.123 local terms energy: -211.502171 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -42.453 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -45.435 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -763.246618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.246618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.846618 (E_RNA) where: Base-Base interactions energy: -417.466 where: short stacking energy: -166.000 Base-Backbone interact. energy: -2.944 local terms energy: -211.436469 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -44.729 flat angles C4'-P-C4' energy: -41.736 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -748.854744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.854744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.854744 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -161.001 Base-Backbone interact. energy: -2.997 local terms energy: -213.856753 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -44.332 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -757.450730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.450730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.050730 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -163.387 Base-Backbone interact. energy: -2.084 local terms energy: -210.302726 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -33.488 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: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -745.878258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.878258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.878258 (E_RNA) where: Base-Base interactions energy: -412.977 where: short stacking energy: -151.712 Base-Backbone interact. energy: -3.205 local terms energy: -203.696365 where: bonds (distance) C4'-P energy: -44.454 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -40.693 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -753.986909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.986909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.786909 (E_RNA) where: Base-Base interactions energy: -408.962 where: short stacking energy: -160.261 Base-Backbone interact. energy: -3.553 local terms energy: -208.271974 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -42.841 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -742.828959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.828959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.828959 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -166.554 Base-Backbone interact. energy: -1.947 local terms energy: -202.346709 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -40.058 flat angles P-C4'-P energy: -28.879 tors. eta vs tors. theta energy: -45.221 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -743.793373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.793373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.793373 (E_RNA) where: Base-Base interactions energy: -406.772 where: short stacking energy: -157.207 Base-Backbone interact. energy: -3.152 local terms energy: -207.869586 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -37.799 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -48.019 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -781.961882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.961882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.161882 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -172.627 Base-Backbone interact. energy: -2.513 local terms energy: -217.602074 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -48.701 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: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -770.977195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.977195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.177195 (E_RNA) where: Base-Base interactions energy: -425.943 where: short stacking energy: -164.286 Base-Backbone interact. energy: -3.055 local terms energy: -214.178986 where: bonds (distance) C4'-P energy: -46.887 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -42.658 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -45.286 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -769.468843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.468843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.868843 (E_RNA) where: Base-Base interactions energy: -427.246 where: short stacking energy: -160.762 Base-Backbone interact. energy: -2.735 local terms energy: -209.888314 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -44.807 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -47.401 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: 4, replica: 5 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -765.108411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.108411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.308411 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -167.656 Base-Backbone interact. energy: -2.943 local terms energy: -210.297112 where: bonds (distance) C4'-P energy: -44.713 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -751.153005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.153005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.353005 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -164.270 Base-Backbone interact. energy: -3.663 local terms energy: -209.380541 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -43.701 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -30.691 tors. eta vs tors. theta energy: -45.257 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: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -759.956698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.956698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.356698 (E_RNA) where: Base-Base interactions energy: -417.079 where: short stacking energy: -166.508 Base-Backbone interact. energy: -4.373 local terms energy: -208.904240 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -747.456144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.456144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.456144 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -162.562 Base-Backbone interact. energy: -3.071 local terms energy: -210.163463 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -744.111336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.111336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.911336 (E_RNA) where: Base-Base interactions energy: -406.777 where: short stacking energy: -157.247 Base-Backbone interact. energy: -3.217 local terms energy: -200.918252 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -42.782 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -741.536504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.536504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.536504 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -154.127 Base-Backbone interact. energy: -1.636 local terms energy: -200.804340 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -44.289 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: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -750.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.704512 (E_RNA) where: Base-Base interactions energy: -411.214 where: short stacking energy: -164.714 Base-Backbone interact. energy: -3.228 local terms energy: -208.262939 where: bonds (distance) C4'-P energy: -46.953 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -771.407673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.407673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.607673 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -169.083 Base-Backbone interact. energy: -2.924 local terms energy: -214.507201 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -43.624 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -47.342 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: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -772.008478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.008478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.208478 (E_RNA) where: Base-Base interactions energy: -427.257 where: short stacking energy: -170.823 Base-Backbone interact. energy: -2.975 local terms energy: -213.976766 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -47.574 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: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -767.051584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.051584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.451584 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -159.117 Base-Backbone interact. energy: -4.119 local terms energy: -211.006812 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -44.158 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: -129.600 (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: 468 Temperature: 1.050000 Total energy: -756.672921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.672921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.472921 (E_RNA) where: Base-Base interactions energy: -410.880 where: short stacking energy: -154.616 Base-Backbone interact. energy: -3.528 local terms energy: -209.065157 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -31.853 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: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -758.246417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.246417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.846417 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -159.053 Base-Backbone interact. energy: -2.999 local terms energy: -213.019069 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -30.259 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -758.279042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.279042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.479042 (E_RNA) where: Base-Base interactions energy: -416.956 where: short stacking energy: -169.383 Base-Backbone interact. energy: -3.144 local terms energy: -210.379190 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -38.899 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -749.466468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.466468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.466468 (E_RNA) where: Base-Base interactions energy: -417.989 where: short stacking energy: -167.544 Base-Backbone interact. energy: -2.760 local terms energy: -202.717534 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -43.677 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -743.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.192043 (E_RNA) where: Base-Base interactions energy: -404.813 where: short stacking energy: -160.723 Base-Backbone interact. energy: -1.380 local terms energy: -209.999270 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -40.609 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -739.630451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.630451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.030451 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -160.699 Base-Backbone interact. energy: -2.945 local terms energy: -203.791492 where: bonds (distance) C4'-P energy: -45.099 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -40.419 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -45.430 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -738.430777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.430777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430777 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -159.876 Base-Backbone interact. energy: -3.630 local terms energy: -201.759925 where: bonds (distance) C4'-P energy: -44.999 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -32.132 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -770.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.814641 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -168.967 Base-Backbone interact. energy: -2.962 local terms energy: -213.427656 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: -129.600 (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: 469 Temperature: 0.950000 Total energy: -766.664577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.664577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.664577 (E_RNA) where: Base-Base interactions energy: -418.782 where: short stacking energy: -162.761 Base-Backbone interact. energy: -3.006 local terms energy: -218.876520 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -44.133 flat angles C4'-P-C4' energy: -43.292 flat angles P-C4'-P energy: -35.431 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -761.280112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.280112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.080112 (E_RNA) where: Base-Base interactions energy: -415.870 where: short stacking energy: -163.989 Base-Backbone interact. energy: -2.983 local terms energy: -209.227076 where: bonds (distance) C4'-P energy: -45.070 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -755.032694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.032694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.632694 (E_RNA) where: Base-Base interactions energy: -409.852 where: short stacking energy: -154.929 Base-Backbone interact. energy: -3.018 local terms energy: -210.762935 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -43.247 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -43.473 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: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -743.583206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.583206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983206 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -155.973 Base-Backbone interact. energy: -2.321 local terms energy: -208.426213 where: bonds (distance) C4'-P energy: -45.396 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -44.753 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -749.668921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.668921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.268921 (E_RNA) where: Base-Base interactions energy: -409.838 where: short stacking energy: -153.766 Base-Backbone interact. energy: -3.030 local terms energy: -205.400673 where: bonds (distance) C4'-P energy: -42.437 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -31.087 tors. eta vs tors. theta energy: -46.678 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: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -752.427680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.427680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.827680 (E_RNA) where: Base-Base interactions energy: -417.684 where: short stacking energy: -164.102 Base-Backbone interact. energy: 0.038 local terms energy: -205.181852 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -44.400 Dist. restrs. and SS energy: -129.600 (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: 469 Temperature: 1.250000 Total energy: -741.300279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.300279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.900279 (E_RNA) where: Base-Base interactions energy: -408.316 where: short stacking energy: -154.610 Base-Backbone interact. energy: -2.191 local terms energy: -199.392666 where: bonds (distance) C4'-P energy: -42.925 bonds (distance) P-C4' energy: -43.697 flat angles C4'-P-C4' energy: -37.350 flat angles P-C4'-P energy: -32.329 tors. eta vs tors. theta energy: -43.091 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: 9, replica: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -739.964988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.964988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.364988 (E_RNA) where: Base-Base interactions energy: -404.185 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.583 local terms energy: -205.597731 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: -129.600 (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: 469 Temperature: 1.350000 Total energy: -742.141147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.141147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.341147 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -149.478 Base-Backbone interact. energy: -3.074 local terms energy: -205.610148 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -41.448 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -42.454 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -767.697426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.697426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.897426 (E_RNA) where: Base-Base interactions energy: -426.579 where: short stacking energy: -167.178 Base-Backbone interact. energy: -2.705 local terms energy: -210.613646 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -44.465 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -767.242285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.242285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.242285 (E_RNA) where: Base-Base interactions energy: -424.577 where: short stacking energy: -166.677 Base-Backbone interact. energy: -3.042 local terms energy: -213.623151 where: bonds (distance) C4'-P energy: -44.879 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -43.708 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -754.280395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.280395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.880395 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -152.210 Base-Backbone interact. energy: -2.719 local terms energy: -211.033528 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -43.327 flat angles P-C4'-P energy: -33.736 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: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -760.147299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.147299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.147299 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -161.383 Base-Backbone interact. energy: -1.537 local terms energy: -212.766755 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -43.638 flat angles C4'-P-C4' energy: -43.345 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -747.885479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.885479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.285479 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -153.134 Base-Backbone interact. energy: -3.265 local terms energy: -209.016990 where: bonds (distance) C4'-P energy: -44.060 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -31.421 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: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -750.692611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.692611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892611 (E_RNA) where: Base-Base interactions energy: -414.217 where: short stacking energy: -165.423 Base-Backbone interact. energy: -3.290 local terms energy: -205.385453 where: bonds (distance) C4'-P energy: -41.584 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -744.068784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.068784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.268784 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -161.368 Base-Backbone interact. energy: -3.156 local terms energy: -207.415360 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -42.011 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -741.332664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.332664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.332664 (E_RNA) where: Base-Base interactions energy: -407.809 where: short stacking energy: -154.548 Base-Backbone interact. energy: -3.863 local terms energy: -203.660976 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -39.640 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -739.557196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.557196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.157196 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -147.215 Base-Backbone interact. energy: -2.647 local terms energy: -199.328707 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -42.823 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -41.440 Dist. restrs. and SS energy: -131.400 (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: 470 Temperature: 1.350000 Total energy: -743.612241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.612241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.212241 (E_RNA) where: Base-Base interactions energy: -405.545 where: short stacking energy: -158.643 Base-Backbone interact. energy: -2.981 local terms energy: -203.686403 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -39.429 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -45.629 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -772.266092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.266092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.466092 (E_RNA) where: Base-Base interactions energy: -429.152 where: short stacking energy: -168.166 Base-Backbone interact. energy: -3.364 local terms energy: -211.949768 where: bonds (distance) C4'-P energy: -43.578 bonds (distance) P-C4' energy: -45.459 flat angles C4'-P-C4' energy: -41.823 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -769.066782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.066782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.266782 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -169.796 Base-Backbone interact. energy: -2.954 local terms energy: -207.694894 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -39.463 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -759.647665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.647665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.247665 (E_RNA) where: Base-Base interactions energy: -414.161 where: short stacking energy: -164.962 Base-Backbone interact. energy: -2.385 local terms energy: -211.701669 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -33.765 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: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -764.445485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.445485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.645485 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -163.710 Base-Backbone interact. energy: -3.078 local terms energy: -214.594056 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: -127.800 (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: 471 Temperature: 1.100000 Total energy: -749.377032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.377032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.177032 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -155.874 Base-Backbone interact. energy: -2.486 local terms energy: -207.800365 where: bonds (distance) C4'-P energy: -44.350 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -44.076 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -754.752327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.752327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.752327 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -164.460 Base-Backbone interact. energy: -1.260 local terms energy: -208.101200 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -31.301 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: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -752.055542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.055542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.255542 (E_RNA) where: Base-Base interactions energy: -412.210 where: short stacking energy: -158.166 Base-Backbone interact. energy: -3.005 local terms energy: -209.040521 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -42.623 flat angles P-C4'-P energy: -32.188 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: 8, replica: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -742.120263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.120263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.320263 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -152.550 Base-Backbone interact. energy: -2.395 local terms energy: -211.590285 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -44.056 flat angles P-C4'-P energy: -35.770 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: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -734.779012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.779012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.979012 (E_RNA) where: Base-Base interactions energy: -404.343 where: short stacking energy: -148.981 Base-Backbone interact. energy: -2.934 local terms energy: -199.701303 where: bonds (distance) C4'-P energy: -46.829 bonds (distance) P-C4' energy: -38.677 flat angles C4'-P-C4' energy: -39.789 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -752.272671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.272671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.272671 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -166.870 Base-Backbone interact. energy: -4.114 local terms energy: -206.129988 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -44.343 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -48.366 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -771.746489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.746489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.946489 (E_RNA) where: Base-Base interactions energy: -427.252 where: short stacking energy: -166.860 Base-Backbone interact. energy: -2.008 local terms energy: -214.687041 where: bonds (distance) C4'-P energy: -45.943 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -44.863 flat angles P-C4'-P energy: -32.420 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -768.848606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.848606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.048606 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -170.718 Base-Backbone interact. energy: -2.542 local terms energy: -211.722046 where: bonds (distance) C4'-P energy: -44.606 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -41.041 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -46.998 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: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -771.352225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.352225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.352225 (E_RNA) where: Base-Base interactions energy: -430.272 where: short stacking energy: -169.933 Base-Backbone interact. energy: -2.945 local terms energy: -212.135155 where: bonds (distance) C4'-P energy: -44.627 bonds (distance) P-C4' energy: -44.772 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -32.204 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -753.545908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.545908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.145908 (E_RNA) where: Base-Base interactions energy: -411.539 where: short stacking energy: -155.719 Base-Backbone interact. energy: -2.631 local terms energy: -207.975252 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -42.695 flat angles C4'-P-C4' energy: -42.893 flat angles P-C4'-P energy: -32.972 tors. eta vs tors. theta energy: -43.697 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: 5, replica: 3 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -765.832885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.832885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.032885 (E_RNA) where: Base-Base interactions energy: -416.253 where: short stacking energy: -161.756 Base-Backbone interact. energy: -2.857 local terms energy: -218.922639 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -45.778 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: -127.800 (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: 472 Temperature: 1.150000 Total energy: -756.480648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.480648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.680648 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -167.632 Base-Backbone interact. energy: -2.713 local terms energy: -209.313759 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -41.543 flat angles P-C4'-P energy: -31.660 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -756.362602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.362602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.562602 (E_RNA) where: Base-Base interactions energy: -419.254 where: short stacking energy: -168.097 Base-Backbone interact. energy: -3.010 local terms energy: -206.298675 where: bonds (distance) C4'-P energy: -44.320 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -744.813217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.813217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.813217 (E_RNA) where: Base-Base interactions energy: -407.624 where: short stacking energy: -160.506 Base-Backbone interact. energy: -2.960 local terms energy: -208.228897 where: bonds (distance) C4'-P energy: -45.584 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -40.329 flat angles P-C4'-P energy: -32.911 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -758.342726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.342726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.542726 (E_RNA) where: Base-Base interactions energy: -416.993 where: short stacking energy: -162.789 Base-Backbone interact. energy: -3.133 local terms energy: -210.417374 where: bonds (distance) C4'-P energy: -47.201 bonds (distance) P-C4' energy: -43.633 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -31.444 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -742.820249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.820249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.020249 (E_RNA) where: Base-Base interactions energy: -411.086 where: short stacking energy: -163.000 Base-Backbone interact. energy: -3.208 local terms energy: -200.726584 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -40.487 flat angles C4'-P-C4' energy: -39.828 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -47.208 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: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -769.225357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.225357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.425357 (E_RNA) where: Base-Base interactions energy: -428.277 where: short stacking energy: -170.613 Base-Backbone interact. energy: -2.659 local terms energy: -210.489017 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -43.391 flat angles P-C4'-P energy: -28.322 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: -127.800 (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: 473 Temperature: 0.950000 Total energy: -768.615358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.615358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.815358 (E_RNA) where: Base-Base interactions energy: -424.033 where: short stacking energy: -163.030 Base-Backbone interact. energy: -3.431 local terms energy: -213.351492 where: bonds (distance) C4'-P energy: -44.329 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -41.468 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -46.931 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -765.715684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.715684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.915684 (E_RNA) where: Base-Base interactions energy: -423.310 where: short stacking energy: -165.683 Base-Backbone interact. energy: -2.628 local terms energy: -211.977308 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: -127.800 (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: 473 Temperature: 1.050000 Total energy: -759.729081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.729081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.929081 (E_RNA) where: Base-Base interactions energy: -418.866 where: short stacking energy: -169.403 Base-Backbone interact. energy: -3.511 local terms energy: -209.551262 where: bonds (distance) C4'-P energy: -43.803 bonds (distance) P-C4' energy: -42.745 flat angles C4'-P-C4' energy: -43.444 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -127.800 (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: 473 Temperature: 1.100000 Total energy: -759.815591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.815591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.015591 (E_RNA) where: Base-Base interactions energy: -424.171 where: short stacking energy: -166.661 Base-Backbone interact. energy: -2.981 local terms energy: -204.863027 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -43.132 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -762.953943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.953943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.153943 (E_RNA) where: Base-Base interactions energy: -421.553 where: short stacking energy: -164.897 Base-Backbone interact. energy: -2.983 local terms energy: -210.617660 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -33.515 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: -127.800 (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: 473 Temperature: 1.200000 Total energy: -756.210551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.210551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.410551 (E_RNA) where: Base-Base interactions energy: -422.599 where: short stacking energy: -170.896 Base-Backbone interact. energy: -3.043 local terms energy: -202.768881 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -46.040 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -747.537850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.537850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.737850 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -153.593 Base-Backbone interact. energy: -2.787 local terms energy: -205.081427 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -30.625 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -740.361967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.361967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.561967 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -150.760 Base-Backbone interact. energy: -3.034 local terms energy: -207.772335 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -43.513 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -731.003131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.003131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.003131 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -153.673 Base-Backbone interact. energy: -3.337 local terms energy: -200.575568 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -39.683 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -773.356444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.356444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.556444 (E_RNA) where: Base-Base interactions energy: -431.681 where: short stacking energy: -174.826 Base-Backbone interact. energy: -3.597 local terms energy: -210.278253 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: -127.800 (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: 474 Temperature: 0.950000 Total energy: -771.328139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.328139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.328139 (E_RNA) where: Base-Base interactions energy: -430.845 where: short stacking energy: -170.556 Base-Backbone interact. energy: -3.070 local terms energy: -211.413439 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -43.785 flat angles C4'-P-C4' energy: -42.125 flat angles P-C4'-P energy: -33.632 tors. eta vs tors. theta energy: -47.112 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: 3, replica: 5 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -767.926120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.926120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.126120 (E_RNA) where: Base-Base interactions energy: -425.495 where: short stacking energy: -167.816 Base-Backbone interact. energy: -2.331 local terms energy: -212.300397 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -761.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.907267 (E_RNA) where: Base-Base interactions energy: -415.160 where: short stacking energy: -165.750 Base-Backbone interact. energy: -3.056 local terms energy: -211.690938 where: bonds (distance) C4'-P energy: -44.643 bonds (distance) P-C4' energy: -44.557 flat angles C4'-P-C4' energy: -43.638 flat angles P-C4'-P energy: -31.779 tors. eta vs tors. theta energy: -47.074 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: 474 Temperature: 1.100000 Total energy: -761.145686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.145686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.745686 (E_RNA) where: Base-Base interactions energy: -410.358 where: short stacking energy: -159.011 Base-Backbone interact. energy: -2.939 local terms energy: -216.449196 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -46.367 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: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -760.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.515348 (E_RNA) where: Base-Base interactions energy: -419.018 where: short stacking energy: -159.715 Base-Backbone interact. energy: -2.964 local terms energy: -210.532833 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -30.658 tors. eta vs tors. theta energy: -47.896 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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -755.660808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.660808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.860808 (E_RNA) where: Base-Base interactions energy: -411.155 where: short stacking energy: -161.481 Base-Backbone interact. energy: -2.895 local terms energy: -213.810761 where: bonds (distance) C4'-P energy: -44.172 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -40.431 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -50.181 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: 8, replica: 4 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -755.688801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.688801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.888801 (E_RNA) where: Base-Base interactions energy: -416.064 where: short stacking energy: -164.650 Base-Backbone interact. energy: -1.036 local terms energy: -210.788766 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -40.359 flat angles P-C4'-P energy: -33.922 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -731.327770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.327770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.327770 (E_RNA) where: Base-Base interactions energy: -399.174 where: short stacking energy: -154.381 Base-Backbone interact. energy: -3.067 local terms energy: -203.086832 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -39.681 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -736.331852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.331852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.531852 (E_RNA) where: Base-Base interactions energy: -403.920 where: short stacking energy: -159.121 Base-Backbone interact. energy: -3.170 local terms energy: -201.440995 where: bonds (distance) C4'-P energy: -44.520 bonds (distance) P-C4' energy: -37.558 flat angles C4'-P-C4' energy: -41.602 flat angles P-C4'-P energy: -31.440 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -769.217946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.417946 (E_RNA) where: Base-Base interactions energy: -424.436 where: short stacking energy: -169.404 Base-Backbone interact. energy: -3.687 local terms energy: -213.295287 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: -127.800 (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: 475 Temperature: 0.950000 Total energy: -765.779229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.779229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.979229 (E_RNA) where: Base-Base interactions energy: -421.203 where: short stacking energy: -167.804 Base-Backbone interact. energy: -3.391 local terms energy: -213.384892 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.725 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -32.754 tors. eta vs tors. theta energy: -47.330 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: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -773.961630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.961630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.161630 (E_RNA) where: Base-Base interactions energy: -427.515 where: short stacking energy: -169.417 Base-Backbone interact. energy: -2.985 local terms energy: -215.661329 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -45.938 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: -127.800 (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: 475 Temperature: 1.050000 Total energy: -753.724586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.724586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.924586 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -168.292 Base-Backbone interact. energy: -3.780 local terms energy: -206.239925 where: bonds (distance) C4'-P energy: -44.982 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -41.919 flat angles P-C4'-P energy: -32.628 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -749.581939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.581939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.781939 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -154.932 Base-Backbone interact. energy: -3.301 local terms energy: -212.407356 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -41.811 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: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -755.508622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.508622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.908622 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -159.870 Base-Backbone interact. energy: -2.934 local terms energy: -201.851341 where: bonds (distance) C4'-P energy: -41.937 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -31.524 tors. eta vs tors. theta energy: -41.491 Dist. restrs. and SS energy: -129.600 (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: 475 Temperature: 1.200000 Total energy: -755.022947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.022947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.222947 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -166.727 Base-Backbone interact. energy: -3.252 local terms energy: -205.910948 where: bonds (distance) C4'-P energy: -41.559 bonds (distance) P-C4' energy: -41.812 flat angles C4'-P-C4' energy: -40.524 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -48.414 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: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -735.994076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.994076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.194076 (E_RNA) where: Base-Base interactions energy: -398.979 where: short stacking energy: -154.075 Base-Backbone interact. energy: -3.138 local terms energy: -206.077165 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -45.647 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: 9, replica: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -747.001738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.001738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.401738 (E_RNA) where: Base-Base interactions energy: -410.979 where: short stacking energy: -160.459 Base-Backbone interact. energy: -3.208 local terms energy: -203.214869 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -736.315661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.315661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.515661 (E_RNA) where: Base-Base interactions energy: -402.063 where: short stacking energy: -160.584 Base-Backbone interact. energy: -3.480 local terms energy: -202.972033 where: bonds (distance) C4'-P energy: -45.207 bonds (distance) P-C4' energy: -39.963 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -767.966544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.966544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.166544 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -175.908 Base-Backbone interact. energy: -3.336 local terms energy: -209.554632 where: bonds (distance) C4'-P energy: -43.845 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -42.905 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -48.452 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: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -768.033411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.033411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.633411 (E_RNA) where: Base-Base interactions energy: -422.673 where: short stacking energy: -166.040 Base-Backbone interact. energy: -2.726 local terms energy: -211.234725 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -45.062 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -766.152638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.152638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.352638 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -168.945 Base-Backbone interact. energy: -2.891 local terms energy: -210.289666 where: bonds (distance) C4'-P energy: -43.066 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -43.594 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -49.015 Dist. restrs. and SS energy: -127.800 (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: 476 Temperature: 1.050000 Total energy: -754.395905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.395905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.395905 (E_RNA) where: Base-Base interactions energy: -414.281 where: short stacking energy: -164.554 Base-Backbone interact. energy: -2.962 local terms energy: -211.153749 where: bonds (distance) C4'-P energy: -47.211 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -748.968444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.968444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.968444 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -158.080 Base-Backbone interact. energy: -3.020 local terms energy: -209.623690 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -43.434 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -747.978322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.978322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.178322 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -160.346 Base-Backbone interact. energy: -2.964 local terms energy: -205.867888 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -38.176 flat angles P-C4'-P energy: -33.002 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: -127.800 (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: 476 Temperature: 1.200000 Total energy: -740.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.175765 (E_RNA) where: Base-Base interactions energy: -408.870 where: short stacking energy: -154.813 Base-Backbone interact. energy: -3.143 local terms energy: -201.162753 where: bonds (distance) C4'-P energy: -46.009 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -42.448 flat angles P-C4'-P energy: -29.301 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -755.034619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.034619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.234619 (E_RNA) where: Base-Base interactions energy: -418.419 where: short stacking energy: -167.711 Base-Backbone interact. energy: -3.007 local terms energy: -205.808873 where: bonds (distance) C4'-P energy: -43.339 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -44.717 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -45.237 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -747.435553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.435553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.835553 (E_RNA) where: Base-Base interactions energy: -415.227 where: short stacking energy: -163.550 Base-Backbone interact. energy: -3.048 local terms energy: -199.560361 where: bonds (distance) C4'-P energy: -48.286 bonds (distance) P-C4' energy: -35.643 flat angles C4'-P-C4' energy: -40.486 flat angles P-C4'-P energy: -31.375 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -742.647010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.647010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.047010 (E_RNA) where: Base-Base interactions energy: -409.469 where: short stacking energy: -154.527 Base-Backbone interact. energy: -0.425 local terms energy: -203.153565 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -42.901 flat angles P-C4'-P energy: -33.942 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: -129.600 (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: 477 Temperature: 0.900000 Total energy: -764.904767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.904767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.104767 (E_RNA) where: Base-Base interactions energy: -427.839 where: short stacking energy: -173.537 Base-Backbone interact. energy: -3.129 local terms energy: -206.137268 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -44.486 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -29.718 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -773.927659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.927659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.127659 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -170.559 Base-Backbone interact. energy: -3.941 local terms energy: -213.616975 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -769.332570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.332570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.932570 (E_RNA) where: Base-Base interactions energy: -417.508 where: short stacking energy: -163.603 Base-Backbone interact. energy: -2.979 local terms energy: -217.446145 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -35.540 tors. eta vs tors. theta energy: -45.719 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -758.358623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.358623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.958623 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -156.719 Base-Backbone interact. energy: -3.195 local terms energy: -207.995491 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -41.818 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -751.823650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.823650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.023650 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -163.869 Base-Backbone interact. energy: -3.008 local terms energy: -207.503270 where: bonds (distance) C4'-P energy: -46.048 bonds (distance) P-C4' energy: -38.297 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -753.224323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.224323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.424323 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -162.937 Base-Backbone interact. energy: -2.579 local terms energy: -205.995326 where: bonds (distance) C4'-P energy: -45.040 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -42.528 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -43.442 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -742.757361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.757361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.157361 (E_RNA) where: Base-Base interactions energy: -407.976 where: short stacking energy: -165.558 Base-Backbone interact. energy: -0.767 local terms energy: -204.414380 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -38.551 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -47.657 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -761.649652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.649652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.849652 (E_RNA) where: Base-Base interactions energy: -423.870 where: short stacking energy: -169.955 Base-Backbone interact. energy: -3.007 local terms energy: -206.972128 where: bonds (distance) C4'-P energy: -43.170 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -745.669489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.669489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.469489 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -159.242 Base-Backbone interact. energy: -2.914 local terms energy: -208.383538 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -41.407 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -48.725 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: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -738.447898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.447898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.647898 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -155.543 Base-Backbone interact. energy: -1.721 local terms energy: -202.941469 where: bonds (distance) C4'-P energy: -45.334 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -42.039 flat angles P-C4'-P energy: -33.624 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -771.954921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.954921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.154921 (E_RNA) where: Base-Base interactions energy: -426.282 where: short stacking energy: -167.457 Base-Backbone interact. energy: -3.410 local terms energy: -214.462486 where: bonds (distance) C4'-P energy: -46.066 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -34.678 tors. eta vs tors. theta energy: -48.119 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -763.592574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.592574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.192574 (E_RNA) where: Base-Base interactions energy: -416.068 where: short stacking energy: -166.144 Base-Backbone interact. energy: -3.067 local terms energy: -213.057421 where: bonds (distance) C4'-P energy: -43.898 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -33.259 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: 3, replica: 3 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -762.811307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.811307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.211307 (E_RNA) where: Base-Base interactions energy: -417.964 where: short stacking energy: -154.592 Base-Backbone interact. energy: -2.805 local terms energy: -212.442079 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -45.863 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: 4, replica: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -758.239259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.239259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.839259 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -162.730 Base-Backbone interact. energy: -2.711 local terms energy: -213.897044 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -43.378 flat angles P-C4'-P energy: -33.919 tors. eta vs tors. theta energy: -45.669 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: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -761.254065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.254065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.454065 (E_RNA) where: Base-Base interactions energy: -418.633 where: short stacking energy: -168.550 Base-Backbone interact. energy: -3.492 local terms energy: -211.328527 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -43.449 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -47.551 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: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -760.823266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.823266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.023266 (E_RNA) where: Base-Base interactions energy: -419.218 where: short stacking energy: -163.768 Base-Backbone interact. energy: -2.959 local terms energy: -210.846054 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -42.783 flat angles P-C4'-P energy: -33.803 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: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -736.674675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.674675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.274675 (E_RNA) where: Base-Base interactions energy: -396.710 where: short stacking energy: -157.873 Base-Backbone interact. energy: -2.603 local terms energy: -205.960762 where: bonds (distance) C4'-P energy: -45.336 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -45.579 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: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -734.397989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.397989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.397989 (E_RNA) where: Base-Base interactions energy: -398.117 where: short stacking energy: -159.178 Base-Backbone interact. energy: -1.976 local terms energy: -208.304717 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -38.873 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -744.001265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.001265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.201265 (E_RNA) where: Base-Base interactions energy: -405.371 where: short stacking energy: -155.971 Base-Backbone interact. energy: -3.013 local terms energy: -207.817920 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -40.352 flat angles P-C4'-P energy: -33.101 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -736.597527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.597527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.397527 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -163.167 Base-Backbone interact. energy: -3.366 local terms energy: -204.498180 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -30.930 tors. eta vs tors. theta energy: -43.728 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -774.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.611225 (E_RNA) where: Base-Base interactions energy: -425.004 where: short stacking energy: -166.539 Base-Backbone interact. energy: -3.187 local terms energy: -218.419856 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -45.388 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -769.828743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.828743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.628743 (E_RNA) where: Base-Base interactions energy: -420.043 where: short stacking energy: -160.208 Base-Backbone interact. energy: -3.081 local terms energy: -213.504695 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -33.828 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -760.621853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.621853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.221853 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -166.140 Base-Backbone interact. energy: -2.899 local terms energy: -207.471350 where: bonds (distance) C4'-P energy: -45.232 bonds (distance) P-C4' energy: -42.464 flat angles C4'-P-C4' energy: -42.150 flat angles P-C4'-P energy: -30.792 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -761.606646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.606646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.806646 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -169.542 Base-Backbone interact. energy: -3.115 local terms energy: -208.355478 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -43.965 flat angles C4'-P-C4' energy: -43.783 flat angles P-C4'-P energy: -31.719 tors. eta vs tors. theta energy: -44.514 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -754.542644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.542644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.742644 (E_RNA) where: Base-Base interactions energy: -413.824 where: short stacking energy: -168.838 Base-Backbone interact. energy: -3.232 local terms energy: -209.686477 where: bonds (distance) C4'-P energy: -45.698 bonds (distance) P-C4' energy: -41.916 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -34.575 tors. eta vs tors. theta energy: -47.549 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: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -763.512038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.512038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.712038 (E_RNA) where: Base-Base interactions energy: -427.960 where: short stacking energy: -171.418 Base-Backbone interact. energy: -3.050 local terms energy: -204.702184 where: bonds (distance) C4'-P energy: -44.474 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -40.506 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -44.016 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -746.819788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.819788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619788 (E_RNA) where: Base-Base interactions energy: -409.206 where: short stacking energy: -152.903 Base-Backbone interact. energy: -3.464 local terms energy: -200.949679 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -743.599257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.599257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.599257 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -159.662 Base-Backbone interact. energy: -3.265 local terms energy: -208.821617 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -740.302191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.302191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.302191 (E_RNA) where: Base-Base interactions energy: -402.101 where: short stacking energy: -163.533 Base-Backbone interact. energy: -2.929 local terms energy: -209.272785 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -43.351 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -735.307637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.307637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.307637 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -163.802 Base-Backbone interact. energy: -2.894 local terms energy: -207.564042 where: bonds (distance) C4'-P energy: -44.477 bonds (distance) P-C4' energy: -40.534 flat angles C4'-P-C4' energy: -45.273 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -46.471 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: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -776.819436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.819436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.419436 (E_RNA) where: Base-Base interactions energy: -424.326 where: short stacking energy: -166.225 Base-Backbone interact. energy: -5.255 local terms energy: -215.837804 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -44.983 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -47.887 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -770.262695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.262695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.462695 (E_RNA) where: Base-Base interactions energy: -425.392 where: short stacking energy: -169.749 Base-Backbone interact. energy: -2.818 local terms energy: -214.252699 where: bonds (distance) C4'-P energy: -44.813 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -35.816 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: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -761.678154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.678154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.278154 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -163.084 Base-Backbone interact. energy: -4.297 local terms energy: -211.189407 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -43.471 flat angles P-C4'-P energy: -32.225 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: 4, replica: 7 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -758.462510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.462510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.262510 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -152.795 Base-Backbone interact. energy: -3.007 local terms energy: -206.489202 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -43.861 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -41.398 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: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -760.360873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.760873 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -160.550 Base-Backbone interact. energy: -3.173 local terms energy: -209.748399 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -750.523021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.523021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.123021 (E_RNA) where: Base-Base interactions energy: -404.267 where: short stacking energy: -153.463 Base-Backbone interact. energy: -3.033 local terms energy: -211.822729 where: bonds (distance) C4'-P energy: -45.836 bonds (distance) P-C4' energy: -40.895 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -35.376 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -742.311823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.311823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.511823 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -162.978 Base-Backbone interact. energy: -2.681 local terms energy: -202.082325 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -42.601 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -754.941668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.941668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.741668 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -154.034 Base-Backbone interact. energy: -2.781 local terms energy: -212.736678 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -732.962739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.962739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.762739 (E_RNA) where: Base-Base interactions energy: -404.595 where: short stacking energy: -152.543 Base-Backbone interact. energy: -3.295 local terms energy: -200.873588 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -44.254 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: -124.200 (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: 480 Temperature: 1.350000 Total energy: -739.636161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.636161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.036161 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -148.385 Base-Backbone interact. energy: -2.849 local terms energy: -208.405968 where: bonds (distance) C4'-P energy: -45.758 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -43.533 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -44.264 Dist. restrs. and SS energy: -129.600 (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: -767.497552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.497552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.097552 (E_RNA) where: Base-Base interactions energy: -418.559 where: short stacking energy: -162.551 Base-Backbone interact. energy: -3.123 local terms energy: -214.415551 where: bonds (distance) C4'-P energy: -46.917 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -44.903 flat angles P-C4'-P energy: -32.529 tors. eta vs tors. theta energy: -45.773 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -767.673551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.673551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.873551 (E_RNA) where: Base-Base interactions energy: -425.969 where: short stacking energy: -168.029 Base-Backbone interact. energy: -1.524 local terms energy: -212.380606 where: bonds (distance) C4'-P energy: -47.289 bonds (distance) P-C4' energy: -43.651 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -46.099 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: 3, replica: 5 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -767.693407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.693407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.293407 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -163.790 Base-Backbone interact. energy: -2.934 local terms energy: -213.654252 where: bonds (distance) C4'-P energy: -46.523 bonds (distance) P-C4' energy: -43.598 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -44.553 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: 481 Temperature: 1.050000 Total energy: -769.086467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.086467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.286467 (E_RNA) where: Base-Base interactions energy: -425.740 where: short stacking energy: -170.759 Base-Backbone interact. energy: -2.977 local terms energy: -212.569823 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -41.349 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -33.032 tors. eta vs tors. theta energy: -48.182 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -768.291423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.291423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.891423 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -166.936 Base-Backbone interact. energy: -4.044 local terms energy: -213.522655 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -43.354 flat angles C4'-P-C4' energy: -42.277 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -50.067 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: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -759.358703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.358703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.958703 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -160.349 Base-Backbone interact. energy: -5.309 local terms energy: -216.102230 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -44.314 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: -131.400 (S_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: 481 Temperature: 1.200000 Total energy: -760.549206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.549206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.149206 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -159.699 Base-Backbone interact. energy: -3.820 local terms energy: -215.700907 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -33.754 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -756.304316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.304316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.504316 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -161.614 Base-Backbone interact. energy: -2.940 local terms energy: -208.808234 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -42.845 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -46.218 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -739.888686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.888686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.088686 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -153.411 Base-Backbone interact. energy: -2.970 local terms energy: -206.368756 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -45.040 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: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -739.619884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.619884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.819884 (E_RNA) where: Base-Base interactions energy: -406.614 where: short stacking energy: -154.330 Base-Backbone interact. energy: 1.131 local terms energy: -206.336458 where: bonds (distance) C4'-P energy: -43.410 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -41.366 flat angles P-C4'-P energy: -34.374 tors. eta vs tors. theta energy: -42.894 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -773.388475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.388475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.388475 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -168.342 Base-Backbone interact. energy: -3.141 local terms energy: -217.136785 where: bonds (distance) C4'-P energy: -47.976 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -763.474317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.474317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.074317 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -156.981 Base-Backbone interact. energy: -2.569 local terms energy: -217.445929 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -35.051 tors. eta vs tors. theta energy: -46.513 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: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -771.567028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.567028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.767028 (E_RNA) where: Base-Base interactions energy: -425.306 where: short stacking energy: -168.047 Base-Backbone interact. energy: -3.123 local terms energy: -215.338002 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -43.126 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -47.342 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: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -766.822564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.822564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.022564 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -168.200 Base-Backbone interact. energy: -2.912 local terms energy: -215.610540 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -33.903 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -759.070937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.070937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.270937 (E_RNA) where: Base-Base interactions energy: -417.248 where: short stacking energy: -164.258 Base-Backbone interact. energy: -2.903 local terms energy: -211.120073 where: bonds (distance) C4'-P energy: -46.085 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: -127.800 (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: 482 Temperature: 1.150000 Total energy: -760.356659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.956659 (E_RNA) where: Base-Base interactions energy: -413.404 where: short stacking energy: -167.813 Base-Backbone interact. energy: -3.008 local terms energy: -212.544957 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -34.749 tors. eta vs tors. theta energy: -47.558 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: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -743.342183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.342183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.542183 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -153.985 Base-Backbone interact. energy: -3.211 local terms energy: -207.188151 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -43.170 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -43.491 Dist. restrs. and SS energy: -127.800 (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: 482 Temperature: 1.250000 Total energy: -756.082433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.082433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.082433 (E_RNA) where: Base-Base interactions energy: -420.615 where: short stacking energy: -164.010 Base-Backbone interact. energy: -2.662 local terms energy: -206.805541 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -43.172 flat angles P-C4'-P energy: -36.130 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -744.236409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.236409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.436409 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -162.086 Base-Backbone interact. energy: -3.208 local terms energy: -196.226025 where: bonds (distance) C4'-P energy: -39.354 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -40.237 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: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -743.917618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.917618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.317618 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -161.977 Base-Backbone interact. energy: -2.301 local terms energy: -201.806959 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -30.328 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -771.167909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.167909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.367909 (E_RNA) where: Base-Base interactions energy: -429.736 where: short stacking energy: -170.997 Base-Backbone interact. energy: -3.135 local terms energy: -210.497769 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -34.999 tors. eta vs tors. theta energy: -47.251 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: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -765.437732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.437732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.637732 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -167.910 Base-Backbone interact. energy: -1.979 local terms energy: -210.210759 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -762.750322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.750322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.550322 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -157.798 Base-Backbone interact. energy: -3.989 local terms energy: -209.420178 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -43.609 flat angles C4'-P-C4' energy: -41.979 flat angles P-C4'-P energy: -31.788 tors. eta vs tors. theta energy: -44.184 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: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -770.453076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.453076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.653076 (E_RNA) where: Base-Base interactions energy: -425.217 where: short stacking energy: -169.624 Base-Backbone interact. energy: -2.148 local terms energy: -215.288909 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -48.928 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: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -764.238360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.238360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.438360 (E_RNA) where: Base-Base interactions energy: -419.498 where: short stacking energy: -165.619 Base-Backbone interact. energy: -2.931 local terms energy: -214.009495 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -44.775 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -757.200451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.200451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.200451 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -164.364 Base-Backbone interact. energy: -3.010 local terms energy: -212.324222 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -44.810 flat angles P-C4'-P energy: -32.648 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -754.371974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.371974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.771974 (E_RNA) where: Base-Base interactions energy: -414.906 where: short stacking energy: -163.534 Base-Backbone interact. energy: -2.735 local terms energy: -207.130850 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -43.349 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -754.661717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.661717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.661717 (E_RNA) where: Base-Base interactions energy: -420.072 where: short stacking energy: -166.077 Base-Backbone interact. energy: -1.669 local terms energy: -206.920604 where: bonds (distance) C4'-P energy: -43.613 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -33.290 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -755.380323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.380323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.580323 (E_RNA) where: Base-Base interactions energy: -416.765 where: short stacking energy: -158.913 Base-Backbone interact. energy: -3.510 local terms energy: -207.306120 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -46.631 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: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -742.506726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.506726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.706726 (E_RNA) where: Base-Base interactions energy: -405.857 where: short stacking energy: -155.511 Base-Backbone interact. energy: -2.896 local terms energy: -205.953826 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -774.547728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.547728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.747728 (E_RNA) where: Base-Base interactions energy: -424.084 where: short stacking energy: -167.569 Base-Backbone interact. energy: -3.170 local terms energy: -219.494500 where: bonds (distance) C4'-P energy: -46.788 bonds (distance) P-C4' energy: -45.688 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -47.846 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: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -775.426549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.426549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.626549 (E_RNA) where: Base-Base interactions energy: -428.206 where: short stacking energy: -168.263 Base-Backbone interact. energy: -3.077 local terms energy: -216.343850 where: bonds (distance) C4'-P energy: -44.076 bonds (distance) P-C4' energy: -43.794 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -36.554 tors. eta vs tors. theta energy: -48.416 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: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -769.551590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.551590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.751590 (E_RNA) where: Base-Base interactions energy: -431.762 where: short stacking energy: -171.064 Base-Backbone interact. energy: -3.650 local terms energy: -206.339113 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -758.527603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.527603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.127603 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -159.463 Base-Backbone interact. energy: -3.392 local terms energy: -204.406168 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -43.286 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -758.453661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.453661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.453661 (E_RNA) where: Base-Base interactions energy: -420.496 where: short stacking energy: -169.977 Base-Backbone interact. energy: -2.992 local terms energy: -208.965993 where: bonds (distance) C4'-P energy: -45.488 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -30.288 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -756.444886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.444886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.644886 (E_RNA) where: Base-Base interactions energy: -423.395 where: short stacking energy: -166.571 Base-Backbone interact. energy: -3.828 local terms energy: -201.421620 where: bonds (distance) C4'-P energy: -46.969 bonds (distance) P-C4' energy: -41.943 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -43.332 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -753.595157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.595157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.795157 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -161.590 Base-Backbone interact. energy: -3.375 local terms energy: -207.379642 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -40.411 flat angles C4'-P-C4' energy: -42.169 flat angles P-C4'-P energy: -33.828 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: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -738.183506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.183506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.383506 (E_RNA) where: Base-Base interactions energy: -409.326 where: short stacking energy: -157.820 Base-Backbone interact. energy: -2.971 local terms energy: -198.086165 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -43.454 flat angles P-C4'-P energy: -32.921 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -733.947638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.947638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.147638 (E_RNA) where: Base-Base interactions energy: -401.563 where: short stacking energy: -148.073 Base-Backbone interact. energy: 1.497 local terms energy: -206.082062 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -39.804 flat angles P-C4'-P energy: -33.437 tors. eta vs tors. theta energy: -41.746 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -738.393025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.393025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.793025 (E_RNA) where: Base-Base interactions energy: -398.409 where: short stacking energy: -149.813 Base-Backbone interact. energy: -3.983 local terms energy: -206.400932 where: bonds (distance) C4'-P energy: -45.778 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -42.983 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -41.206 Dist. restrs. and SS energy: -129.600 (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: 485 Temperature: 0.900000 Total energy: -772.748413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.748413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.948413 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -169.806 Base-Backbone interact. energy: -3.501 local terms energy: -213.619055 where: bonds (distance) C4'-P energy: -47.355 bonds (distance) P-C4' energy: -42.657 flat angles C4'-P-C4' energy: -42.034 flat angles P-C4'-P energy: -34.132 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: -127.800 (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: 485 Temperature: 0.950000 Total energy: -769.156053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.156053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.356053 (E_RNA) where: Base-Base interactions energy: -428.195 where: short stacking energy: -171.981 Base-Backbone interact. energy: -2.040 local terms energy: -211.121066 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -48.331 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -763.837264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.837264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.837264 (E_RNA) where: Base-Base interactions energy: -420.979 where: short stacking energy: -162.335 Base-Backbone interact. energy: -3.598 local terms energy: -213.260480 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -49.361 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -770.397257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.397257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.597257 (E_RNA) where: Base-Base interactions energy: -431.317 where: short stacking energy: -170.694 Base-Backbone interact. energy: -3.649 local terms energy: -207.630736 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -42.262 flat angles P-C4'-P energy: -33.171 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -759.937702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.537702 (E_RNA) where: Base-Base interactions energy: -415.382 where: short stacking energy: -165.988 Base-Backbone interact. energy: -4.076 local terms energy: -209.079458 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -41.177 flat angles P-C4'-P energy: -31.001 tors. eta vs tors. theta energy: -46.113 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -747.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.234277 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -161.868 Base-Backbone interact. energy: -2.975 local terms energy: -202.540896 where: bonds (distance) C4'-P energy: -45.889 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: -127.800 (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: 485 Temperature: 1.200000 Total energy: -753.095405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.095405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.295405 (E_RNA) where: Base-Base interactions energy: -419.405 where: short stacking energy: -166.534 Base-Backbone interact. energy: -3.075 local terms energy: -202.815316 where: bonds (distance) C4'-P energy: -46.858 bonds (distance) P-C4' energy: -41.657 flat angles C4'-P-C4' energy: -39.922 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -43.404 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -749.613494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.613494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.213494 (E_RNA) where: Base-Base interactions energy: -406.903 where: short stacking energy: -152.667 Base-Backbone interact. energy: -4.048 local terms energy: -207.262476 where: bonds (distance) C4'-P energy: -45.675 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -44.156 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: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -751.089512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.089512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.289512 (E_RNA) where: Base-Base interactions energy: -418.628 where: short stacking energy: -164.037 Base-Backbone interact. energy: -2.584 local terms energy: -202.077479 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -751.402562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.402562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.202562 (E_RNA) where: Base-Base interactions energy: -411.917 where: short stacking energy: -162.643 Base-Backbone interact. energy: -2.550 local terms energy: -203.735461 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -41.067 flat angles P-C4'-P energy: -32.393 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: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -775.986778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.986778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.186778 (E_RNA) where: Base-Base interactions energy: -426.369 where: short stacking energy: -170.989 Base-Backbone interact. energy: -3.270 local terms energy: -218.547930 where: bonds (distance) C4'-P energy: -47.033 bonds (distance) P-C4' energy: -45.924 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -35.287 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -770.645013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.645013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.845013 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -168.134 Base-Backbone interact. energy: -3.177 local terms energy: -212.011934 where: bonds (distance) C4'-P energy: -47.939 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -39.000 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -46.894 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -770.745528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.745528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.745528 (E_RNA) where: Base-Base interactions energy: -428.232 where: short stacking energy: -168.934 Base-Backbone interact. energy: -3.071 local terms energy: -213.442707 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -44.965 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -32.565 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: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -762.068491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.068491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.268491 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -168.264 Base-Backbone interact. energy: -2.813 local terms energy: -210.169916 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -49.431 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: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -756.132532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.132532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.732532 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -160.284 Base-Backbone interact. energy: -3.724 local terms energy: -205.644974 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -38.954 flat angles C4'-P-C4' energy: -42.888 flat angles P-C4'-P energy: -34.116 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -749.814610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.814610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.414610 (E_RNA) where: Base-Base interactions energy: -408.197 where: short stacking energy: -157.744 Base-Backbone interact. energy: -0.747 local terms energy: -209.470652 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -47.403 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: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -745.772036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.772036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.172036 (E_RNA) where: Base-Base interactions energy: -403.510 where: short stacking energy: -159.660 Base-Backbone interact. energy: -1.886 local terms energy: -210.776117 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -44.473 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: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -745.762393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.762393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.762393 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -150.459 Base-Backbone interact. energy: -3.045 local terms energy: -208.091994 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -42.678 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -751.381875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.381875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.581875 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -157.095 Base-Backbone interact. energy: -1.074 local terms energy: -212.669749 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: -127.800 (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: 486 Temperature: 1.350000 Total energy: -739.797662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.797662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.197662 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -154.093 Base-Backbone interact. energy: -3.170 local terms energy: -204.747770 where: bonds (distance) C4'-P energy: -46.229 bonds (distance) P-C4' energy: -44.285 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -28.416 tors. eta vs tors. theta energy: -42.883 Dist. restrs. and SS energy: -129.600 (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: 487 Temperature: 0.900000 Total energy: -771.720649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.720649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.920649 (E_RNA) where: Base-Base interactions energy: -425.301 where: short stacking energy: -167.483 Base-Backbone interact. energy: -3.003 local terms energy: -215.616185 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -44.085 flat angles C4'-P-C4' energy: -44.630 flat angles P-C4'-P energy: -30.849 tors. eta vs tors. theta energy: -48.896 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -774.485078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.485078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.685078 (E_RNA) where: Base-Base interactions energy: -430.351 where: short stacking energy: -169.958 Base-Backbone interact. energy: -3.830 local terms energy: -212.504054 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -36.042 tors. eta vs tors. theta energy: -45.531 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: 3, replica: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -768.536419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.536419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.736419 (E_RNA) where: Base-Base interactions energy: -427.535 where: short stacking energy: -168.671 Base-Backbone interact. energy: -2.048 local terms energy: -211.153220 where: bonds (distance) C4'-P energy: -43.285 bonds (distance) P-C4' energy: -42.682 flat angles C4'-P-C4' energy: -44.857 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -45.958 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -753.438521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.438521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.038521 (E_RNA) where: Base-Base interactions energy: -409.233 where: short stacking energy: -160.493 Base-Backbone interact. energy: -2.991 local terms energy: -209.815198 where: bonds (distance) C4'-P energy: -43.608 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -40.020 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -761.586520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.586520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.786520 (E_RNA) where: Base-Base interactions energy: -422.867 where: short stacking energy: -162.639 Base-Backbone interact. energy: -3.010 local terms energy: -207.909097 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -42.518 flat angles C4'-P-C4' energy: -44.284 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -44.270 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: 9 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -756.922411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.922411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.522411 (E_RNA) where: Base-Base interactions energy: -411.913 where: short stacking energy: -161.531 Base-Backbone interact. energy: -3.451 local terms energy: -210.157650 where: bonds (distance) C4'-P energy: -45.699 bonds (distance) P-C4' energy: -41.589 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -46.099 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -760.572834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.572834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.772834 (E_RNA) where: Base-Base interactions energy: -418.423 where: short stacking energy: -159.502 Base-Backbone interact. energy: -3.394 local terms energy: -210.955895 where: bonds (distance) C4'-P energy: -45.416 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -42.805 flat angles P-C4'-P energy: -31.084 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -749.481734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.481734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.481734 (E_RNA) where: Base-Base interactions energy: -413.801 where: short stacking energy: -158.745 Base-Backbone interact. energy: -2.454 local terms energy: -207.225929 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -35.948 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -742.192572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.192572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.392572 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -156.901 Base-Backbone interact. energy: -3.118 local terms energy: -207.109167 where: bonds (distance) C4'-P energy: -44.536 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -42.146 flat angles P-C4'-P energy: -35.679 tors. eta vs tors. theta energy: -42.134 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: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -730.425315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.425315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.625315 (E_RNA) where: Base-Base interactions energy: -396.078 where: short stacking energy: -161.987 Base-Backbone interact. energy: -2.998 local terms energy: -203.549202 where: bonds (distance) C4'-P energy: -43.584 bonds (distance) P-C4' energy: -42.938 flat angles C4'-P-C4' energy: -41.338 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -774.921695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.921695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.121695 (E_RNA) where: Base-Base interactions energy: -428.362 where: short stacking energy: -166.861 Base-Backbone interact. energy: -3.012 local terms energy: -215.748273 where: bonds (distance) C4'-P energy: -46.482 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -47.459 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: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -771.401270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.401270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.601270 (E_RNA) where: Base-Base interactions energy: -429.146 where: short stacking energy: -167.699 Base-Backbone interact. energy: -2.712 local terms energy: -211.743597 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -46.233 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: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -768.815291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.815291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.015291 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -170.184 Base-Backbone interact. energy: -3.165 local terms energy: -206.917311 where: bonds (distance) C4'-P energy: -42.181 bonds (distance) P-C4' energy: -44.017 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -46.685 Dist. restrs. and SS energy: -127.800 (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: 488 Temperature: 1.050000 Total energy: -759.544219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.544219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.144219 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -163.240 Base-Backbone interact. energy: -2.882 local terms energy: -207.730362 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -42.455 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -44.763 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: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -765.271235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.271235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.071235 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -167.939 Base-Backbone interact. energy: -3.051 local terms energy: -213.514092 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -34.231 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -757.641305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.241305 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -160.211 Base-Backbone interact. energy: -2.974 local terms energy: -211.948955 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -44.720 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: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -752.705573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.705573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.905573 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -156.776 Base-Backbone interact. energy: -2.999 local terms energy: -208.086827 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -42.989 flat angles P-C4'-P energy: -32.841 tors. eta vs tors. theta energy: -43.541 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: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -757.719235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.719235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.719235 (E_RNA) where: Base-Base interactions energy: -419.136 where: short stacking energy: -162.968 Base-Backbone interact. energy: -3.048 local terms energy: -209.535301 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -43.703 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -748.592620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.592620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.792620 (E_RNA) where: Base-Base interactions energy: -410.551 where: short stacking energy: -164.076 Base-Backbone interact. energy: -2.899 local terms energy: -207.342148 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -41.772 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -33.889 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -738.224863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.224863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.424863 (E_RNA) where: Base-Base interactions energy: -402.377 where: short stacking energy: -153.328 Base-Backbone interact. energy: -2.986 local terms energy: -205.061492 where: bonds (distance) C4'-P energy: -43.952 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -42.988 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. 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: -775.500723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.500723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.700723 (E_RNA) where: Base-Base interactions energy: -427.462 where: short stacking energy: -168.994 Base-Backbone interact. energy: -2.965 local terms energy: -217.273312 where: bonds (distance) C4'-P energy: -47.661 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -33.991 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: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -772.418173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.418173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.818173 (E_RNA) where: Base-Base interactions energy: -423.662 where: short stacking energy: -168.496 Base-Backbone interact. energy: -2.941 local terms energy: -216.214978 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -45.928 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -33.269 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: -129.600 (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: 489 Temperature: 1.000000 Total energy: -766.019163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.019163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.219163 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -171.050 Base-Backbone interact. energy: -3.096 local terms energy: -209.423845 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -45.566 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -764.949717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.949717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.349717 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -167.970 Base-Backbone interact. energy: -2.934 local terms energy: -211.863696 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: -129.600 (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: 489 Temperature: 1.100000 Total energy: -751.441217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.441217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.641217 (E_RNA) where: Base-Base interactions energy: -416.088 where: short stacking energy: -165.898 Base-Backbone interact. energy: -3.022 local terms energy: -204.530873 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -40.247 flat angles C4'-P-C4' energy: -42.313 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -756.828616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.828616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.428616 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -158.719 Base-Backbone interact. energy: -3.783 local terms energy: -210.329283 where: bonds (distance) C4'-P energy: -45.671 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -42.871 flat angles P-C4'-P energy: -34.043 tors. eta vs tors. theta energy: -45.344 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -749.025806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.025806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.225806 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -165.267 Base-Backbone interact. energy: -3.073 local terms energy: -210.987460 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -33.609 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -742.359530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.359530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.559530 (E_RNA) where: Base-Base interactions energy: -402.485 where: short stacking energy: -152.180 Base-Backbone interact. energy: -2.925 local terms energy: -209.149196 where: bonds (distance) C4'-P energy: -45.992 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -39.868 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -43.850 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: 9, replica: 8 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -752.632301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.632301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.832301 (E_RNA) where: Base-Base interactions energy: -414.413 where: short stacking energy: -160.116 Base-Backbone interact. energy: -1.829 local terms energy: -208.589824 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -41.876 flat angles C4'-P-C4' energy: -44.140 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: -127.800 (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: 489 Temperature: 1.350000 Total energy: -749.175282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.175282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.175282 (E_RNA) where: Base-Base interactions energy: -411.513 where: short stacking energy: -163.139 Base-Backbone interact. energy: -3.381 local terms energy: -208.281294 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -43.039 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -772.804110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.804110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004110 (E_RNA) where: Base-Base interactions energy: -423.635 where: short stacking energy: -166.841 Base-Backbone interact. energy: -3.071 local terms energy: -218.298219 where: bonds (distance) C4'-P energy: -46.916 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -35.629 tors. eta vs tors. theta energy: -47.378 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -768.514820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.514820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.714820 (E_RNA) where: Base-Base interactions energy: -424.909 where: short stacking energy: -167.199 Base-Backbone interact. energy: -3.031 local terms energy: -212.774804 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -44.359 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -43.925 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: 3, replica: 4 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -767.552116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.552116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.752116 (E_RNA) where: Base-Base interactions energy: -428.179 where: short stacking energy: -166.145 Base-Backbone interact. energy: -0.392 local terms energy: -211.181629 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -44.722 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: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -769.122645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.122645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.722645 (E_RNA) where: Base-Base interactions energy: -417.846 where: short stacking energy: -170.545 Base-Backbone interact. energy: -2.808 local terms energy: -217.068298 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -45.286 flat angles P-C4'-P energy: -34.460 tors. eta vs tors. theta energy: -46.973 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: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -758.558185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.558185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.958185 (E_RNA) where: Base-Base interactions energy: -419.836 where: short stacking energy: -158.660 Base-Backbone interact. energy: 0.029 local terms energy: -209.150592 where: bonds (distance) C4'-P energy: -47.441 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -40.994 Dist. restrs. and SS energy: -129.600 (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: 490 Temperature: 1.150000 Total energy: -751.071098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.071098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.071098 (E_RNA) where: Base-Base interactions energy: -417.632 where: short stacking energy: -165.805 Base-Backbone interact. energy: -3.037 local terms energy: -204.401325 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -43.521 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -750.310429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.310429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.510429 (E_RNA) where: Base-Base interactions energy: -405.035 where: short stacking energy: -157.496 Base-Backbone interact. energy: -2.906 local terms energy: -214.568772 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -45.503 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -745.564176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.564176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.964176 (E_RNA) where: Base-Base interactions energy: -416.066 where: short stacking energy: -158.280 Base-Backbone interact. energy: -3.038 local terms energy: -196.859904 where: bonds (distance) C4'-P energy: -40.052 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -41.597 flat angles P-C4'-P energy: -30.125 tors. eta vs tors. theta energy: -43.531 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -740.151510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.151510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.151510 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -161.154 Base-Backbone interact. energy: -3.344 local terms energy: -205.811386 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -745.811920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.811920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611920 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -157.629 Base-Backbone interact. energy: -2.977 local terms energy: -203.077650 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -44.184 flat angles P-C4'-P energy: -28.925 tors. eta vs tors. theta energy: -44.685 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: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -773.074682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.274682 (E_RNA) where: Base-Base interactions energy: -427.804 where: short stacking energy: -169.436 Base-Backbone interact. energy: -3.118 local terms energy: -214.352780 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -44.940 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -769.204262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.204262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.204262 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -161.930 Base-Backbone interact. energy: -2.478 local terms energy: -209.585027 where: bonds (distance) C4'-P energy: -46.183 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -41.782 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -765.507971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.507971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.307971 (E_RNA) where: Base-Base interactions energy: -413.187 where: short stacking energy: -164.260 Base-Backbone interact. energy: -4.329 local terms energy: -214.792081 where: bonds (distance) C4'-P energy: -46.635 bonds (distance) P-C4' energy: -44.514 flat angles C4'-P-C4' energy: -42.505 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -770.824606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.824606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.624606 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -161.868 Base-Backbone interact. energy: -3.117 local terms energy: -213.254532 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -33.666 tors. eta vs tors. theta energy: -45.924 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: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -765.187646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.187646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.387646 (E_RNA) where: Base-Base interactions energy: -422.220 where: short stacking energy: -164.150 Base-Backbone interact. energy: -2.965 local terms energy: -212.201851 where: bonds (distance) C4'-P energy: -44.582 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -762.390573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.390573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.590573 (E_RNA) where: Base-Base interactions energy: -417.406 where: short stacking energy: -166.077 Base-Backbone interact. energy: -2.858 local terms energy: -214.326222 where: bonds (distance) C4'-P energy: -47.318 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -46.349 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -740.493291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.493291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.893291 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -156.916 Base-Backbone interact. energy: 1.187 local terms energy: -212.510307 where: bonds (distance) C4'-P energy: -43.807 bonds (distance) P-C4' energy: -41.952 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -33.546 tors. eta vs tors. theta energy: -47.399 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -747.416912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.416912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.416912 (E_RNA) where: Base-Base interactions energy: -415.779 where: short stacking energy: -163.070 Base-Backbone interact. energy: -2.922 local terms energy: -202.716240 where: bonds (distance) C4'-P energy: -41.998 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -42.687 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -742.892253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.892253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.892253 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -154.683 Base-Backbone interact. energy: -3.157 local terms energy: -208.536968 where: bonds (distance) C4'-P energy: -44.188 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -32.964 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -736.596193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.596193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.796193 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -151.500 Base-Backbone interact. energy: -3.327 local terms energy: -202.213967 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -44.100 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -41.927 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: 1, replica: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -770.757860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.757860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.957860 (E_RNA) where: Base-Base interactions energy: -424.850 where: short stacking energy: -166.083 Base-Backbone interact. energy: -2.868 local terms energy: -215.239950 where: bonds (distance) C4'-P energy: -47.984 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -44.049 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: 2, replica: 1 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -769.874366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.874366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.074366 (E_RNA) where: Base-Base interactions energy: -427.149 where: short stacking energy: -166.731 Base-Backbone interact. energy: -3.047 local terms energy: -211.878108 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -46.107 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: 3, replica: 10 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -772.327378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.327378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.527378 (E_RNA) where: Base-Base interactions energy: -424.340 where: short stacking energy: -164.363 Base-Backbone interact. energy: -2.813 local terms energy: -217.374620 where: bonds (distance) C4'-P energy: -47.876 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -48.648 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: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -768.169725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.169725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.969725 (E_RNA) where: Base-Base interactions energy: -419.425 where: short stacking energy: -166.221 Base-Backbone interact. energy: -2.988 local terms energy: -212.556164 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -748.098890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.098890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.698890 (E_RNA) where: Base-Base interactions energy: -406.852 where: short stacking energy: -158.606 Base-Backbone interact. energy: -2.164 local terms energy: -207.682699 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -44.196 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -43.253 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: 492 Temperature: 1.150000 Total energy: -751.583523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.583523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.783523 (E_RNA) where: Base-Base interactions energy: -411.777 where: short stacking energy: -165.341 Base-Backbone interact. energy: -3.099 local terms energy: -208.907808 where: bonds (distance) C4'-P energy: -41.460 bonds (distance) P-C4' energy: -45.685 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: -127.800 (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: 492 Temperature: 1.200000 Total energy: -751.373013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.373013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.373013 (E_RNA) where: Base-Base interactions energy: -416.309 where: short stacking energy: -163.340 Base-Backbone interact. energy: -2.655 local terms energy: -206.408996 where: bonds (distance) C4'-P energy: -46.933 bonds (distance) P-C4' energy: -41.328 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -33.359 tors. eta vs tors. theta energy: -43.856 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -751.180655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.180655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.580655 (E_RNA) where: Base-Base interactions energy: -407.002 where: short stacking energy: -164.147 Base-Backbone interact. energy: -2.835 local terms energy: -211.744299 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -46.443 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: 9, replica: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -740.848335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.848335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.848335 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -162.500 Base-Backbone interact. energy: -2.903 local terms energy: -212.708994 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -33.605 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -749.224406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.224406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.424406 (E_RNA) where: Base-Base interactions energy: -413.563 where: short stacking energy: -163.025 Base-Backbone interact. energy: -3.380 local terms energy: -204.481395 where: bonds (distance) C4'-P energy: -43.074 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -38.309 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -46.673 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -769.515990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.515990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.915990 (E_RNA) where: Base-Base interactions energy: -422.107 where: short stacking energy: -165.234 Base-Backbone interact. energy: -2.544 local terms energy: -215.264152 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -44.943 flat angles C4'-P-C4' energy: -44.778 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -45.506 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: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -775.956343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.956343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.156343 (E_RNA) where: Base-Base interactions energy: -430.232 where: short stacking energy: -169.302 Base-Backbone interact. energy: -2.946 local terms energy: -214.978462 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -771.770424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.770424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.970424 (E_RNA) where: Base-Base interactions energy: -424.444 where: short stacking energy: -167.151 Base-Backbone interact. energy: -3.255 local terms energy: -216.271956 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -34.854 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: -127.800 (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: 493 Temperature: 1.050000 Total energy: -753.722569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.722569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.922569 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -168.996 Base-Backbone interact. energy: -3.048 local terms energy: -207.818738 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -43.819 flat angles C4'-P-C4' energy: -40.667 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -765.647443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.647443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.647443 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -172.457 Base-Backbone interact. energy: -3.614 local terms energy: -208.234111 where: bonds (distance) C4'-P energy: -42.458 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -43.718 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -757.992173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.992173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.192173 (E_RNA) where: Base-Base interactions energy: -416.590 where: short stacking energy: -164.267 Base-Backbone interact. energy: -2.879 local terms energy: -210.723306 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -39.872 flat angles P-C4'-P energy: -34.801 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -749.012508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.012508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.612508 (E_RNA) where: Base-Base interactions energy: -411.210 where: short stacking energy: -156.912 Base-Backbone interact. energy: -3.699 local terms energy: -202.703704 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -41.902 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -45.581 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -748.434547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.434547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.634547 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -156.055 Base-Backbone interact. energy: -3.073 local terms energy: -208.790265 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -42.539 flat angles P-C4'-P energy: -33.730 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -743.937748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.937748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.737748 (E_RNA) where: Base-Base interactions energy: -401.433 where: short stacking energy: -155.001 Base-Backbone interact. energy: -6.125 local terms energy: -203.179436 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -39.393 flat angles P-C4'-P energy: -31.860 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: 10, replica: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -738.180608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.180608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780608 (E_RNA) where: Base-Base interactions energy: -401.299 where: short stacking energy: -153.989 Base-Backbone interact. energy: -3.007 local terms energy: -202.475117 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -45.427 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -44.673 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: 1, replica: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -776.111695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.111695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.311695 (E_RNA) where: Base-Base interactions energy: -426.748 where: short stacking energy: -170.010 Base-Backbone interact. energy: -3.288 local terms energy: -218.275209 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -44.870 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -48.071 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: 2, replica: 4 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -766.968630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.968630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.968630 (E_RNA) where: Base-Base interactions energy: -420.188 where: short stacking energy: -167.335 Base-Backbone interact. energy: -3.249 local terms energy: -217.530949 where: bonds (distance) C4'-P energy: -45.985 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -42.927 flat angles P-C4'-P energy: -35.878 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -774.953142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.953142 (E_RNA) where: Base-Base interactions energy: -428.646 where: short stacking energy: -170.992 Base-Backbone interact. energy: -3.009 local terms energy: -217.298416 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -36.300 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: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -753.868689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.868689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.268689 (E_RNA) where: Base-Base interactions energy: -418.025 where: short stacking energy: -164.618 Base-Backbone interact. energy: -2.506 local terms energy: -203.738248 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -755.587934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.587934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.787934 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -168.816 Base-Backbone interact. energy: -2.952 local terms energy: -211.345780 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -43.200 flat angles C4'-P-C4' energy: -41.157 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -759.454747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.454747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.654747 (E_RNA) where: Base-Base interactions energy: -415.090 where: short stacking energy: -163.385 Base-Backbone interact. energy: -3.195 local terms energy: -213.370068 where: bonds (distance) C4'-P energy: -46.217 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -39.101 flat angles P-C4'-P energy: -35.083 tors. eta vs tors. theta energy: -47.968 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -749.212312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.212312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.212312 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -167.028 Base-Backbone interact. energy: -3.083 local terms energy: -203.714024 where: bonds (distance) C4'-P energy: -41.369 bonds (distance) P-C4' energy: -42.984 flat angles C4'-P-C4' energy: -40.512 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -753.792206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.792206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.792206 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -162.778 Base-Backbone interact. energy: -2.983 local terms energy: -210.213764 where: bonds (distance) C4'-P energy: -46.714 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -34.417 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -743.952107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.952107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.952107 (E_RNA) where: Base-Base interactions energy: -410.883 where: short stacking energy: -161.163 Base-Backbone interact. energy: -3.108 local terms energy: -203.960757 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -43.214 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -43.484 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -730.287568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.287568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.687568 (E_RNA) where: Base-Base interactions energy: -393.660 where: short stacking energy: -143.017 Base-Backbone interact. energy: -3.040 local terms energy: -203.987316 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -39.502 flat angles P-C4'-P energy: -30.934 tors. eta vs tors. theta energy: -44.623 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -772.318770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.318770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.518770 (E_RNA) where: Base-Base interactions energy: -427.103 where: short stacking energy: -171.493 Base-Backbone interact. energy: -3.009 local terms energy: -214.406770 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -35.511 tors. eta vs tors. theta energy: -48.707 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: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -774.281211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.281211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.481211 (E_RNA) where: Base-Base interactions energy: -433.204 where: short stacking energy: -173.878 Base-Backbone interact. energy: -1.952 local terms energy: -211.325942 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -41.913 flat angles C4'-P-C4' energy: -42.875 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -767.879529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.879529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.879529 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -173.591 Base-Backbone interact. energy: -2.958 local terms energy: -209.679862 where: bonds (distance) C4'-P energy: -45.886 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -47.698 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -750.183766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.183766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.783766 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -153.896 Base-Backbone interact. energy: -3.087 local terms energy: -207.952688 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -43.570 flat angles C4'-P-C4' energy: -44.335 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -41.652 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: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -749.265567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.265567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.865567 (E_RNA) where: Base-Base interactions energy: -399.611 where: short stacking energy: -152.518 Base-Backbone interact. energy: -3.703 local terms energy: -214.551704 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -45.048 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -762.472151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.472151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.672151 (E_RNA) where: Base-Base interactions energy: -419.946 where: short stacking energy: -169.831 Base-Backbone interact. energy: -3.386 local terms energy: -211.340851 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -43.140 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -746.518076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.518076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.918076 (E_RNA) where: Base-Base interactions energy: -405.205 where: short stacking energy: -152.585 Base-Backbone interact. energy: -2.079 local terms energy: -209.634150 where: bonds (distance) C4'-P energy: -47.674 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -43.097 Dist. restrs. and SS energy: -129.600 (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: 495 Temperature: 1.250000 Total energy: -740.785804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.785804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385804 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -153.573 Base-Backbone interact. energy: -2.668 local terms energy: -195.184167 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -43.161 flat angles C4'-P-C4' energy: -40.219 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -41.498 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: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -740.203923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.203923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003923 (E_RNA) where: Base-Base interactions energy: -400.358 where: short stacking energy: -153.981 Base-Backbone interact. energy: -3.013 local terms energy: -203.633664 where: bonds (distance) C4'-P energy: -46.598 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -41.987 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -44.926 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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -749.934208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.934208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.334208 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -163.580 Base-Backbone interact. energy: -4.328 local terms energy: -213.138844 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -45.753 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -778.167608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.167608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.367608 (E_RNA) where: Base-Base interactions energy: -428.457 where: short stacking energy: -168.249 Base-Backbone interact. energy: -3.184 local terms energy: -218.726127 where: bonds (distance) C4'-P energy: -47.025 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -46.348 flat angles P-C4'-P energy: -31.523 tors. eta vs tors. theta energy: -48.713 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -768.070869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.070869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.070869 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -172.034 Base-Backbone interact. energy: -3.313 local terms energy: -207.846539 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -40.522 flat angles P-C4'-P energy: -31.882 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -761.052437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.052437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.652437 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -157.621 Base-Backbone interact. energy: -3.116 local terms energy: -211.798896 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -35.499 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: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -767.092765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.092765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.292765 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -163.834 Base-Backbone interact. energy: -2.995 local terms energy: -215.544746 where: bonds (distance) C4'-P energy: -46.883 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -44.824 flat angles P-C4'-P energy: -33.865 tors. eta vs tors. theta energy: -46.815 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: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -746.052672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.052672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.852672 (E_RNA) where: Base-Base interactions energy: -398.157 where: short stacking energy: -153.296 Base-Backbone interact. energy: -2.935 local terms energy: -211.760675 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -43.937 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -763.297264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.297264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.497264 (E_RNA) where: Base-Base interactions energy: -417.481 where: short stacking energy: -160.753 Base-Backbone interact. energy: -3.591 local terms energy: -214.425358 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -32.723 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -751.171104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.171104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.171104 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -163.998 Base-Backbone interact. energy: -2.967 local terms energy: -206.164942 where: bonds (distance) C4'-P energy: -41.046 bonds (distance) P-C4' energy: -43.281 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -753.510612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.510612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.710612 (E_RNA) where: Base-Base interactions energy: -418.913 where: short stacking energy: -169.021 Base-Backbone interact. energy: -3.056 local terms energy: -203.741365 where: bonds (distance) C4'-P energy: -45.960 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -37.440 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: -127.800 (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: 496 Temperature: 1.300000 Total energy: -745.108899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.108899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.508899 (E_RNA) where: Base-Base interactions energy: -403.583 where: short stacking energy: -157.090 Base-Backbone interact. energy: -3.072 local terms energy: -208.853872 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -42.264 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -44.944 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -756.846432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.846432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.446432 (E_RNA) where: Base-Base interactions energy: -411.670 where: short stacking energy: -162.666 Base-Backbone interact. energy: -2.819 local terms energy: -210.956886 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -40.585 flat angles C4'-P-C4' energy: -43.555 flat angles P-C4'-P energy: -31.990 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: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -771.577827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.577827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.777827 (E_RNA) where: Base-Base interactions energy: -426.286 where: short stacking energy: -168.998 Base-Backbone interact. energy: -2.975 local terms energy: -214.516168 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -44.030 flat angles P-C4'-P energy: -35.232 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -771.713399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.713399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.913399 (E_RNA) where: Base-Base interactions energy: -424.379 where: short stacking energy: -169.478 Base-Backbone interact. energy: -2.949 local terms energy: -216.585048 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -44.511 flat angles C4'-P-C4' energy: -44.915 flat angles P-C4'-P energy: -35.261 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: 3, replica: 1 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -769.197813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.197813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.397813 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -166.848 Base-Backbone interact. energy: -2.992 local terms energy: -214.915789 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -33.594 tors. eta vs tors. theta energy: -47.068 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: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -761.975390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.975390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.175390 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -164.946 Base-Backbone interact. energy: -3.232 local terms energy: -209.351812 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -758.747479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.747479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.147479 (E_RNA) where: Base-Base interactions energy: -414.503 where: short stacking energy: -164.160 Base-Backbone interact. energy: -3.086 local terms energy: -211.558993 where: bonds (distance) C4'-P energy: -48.145 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -33.722 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -750.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.262953 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -152.660 Base-Backbone interact. energy: -2.914 local terms energy: -208.928143 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -40.906 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: -129.600 (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: 497 Temperature: 1.200000 Total energy: -748.068478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.068478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.468478 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -151.890 Base-Backbone interact. energy: -2.925 local terms energy: -202.385303 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -32.215 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -748.143295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.143295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.343295 (E_RNA) where: Base-Base interactions energy: -408.898 where: short stacking energy: -159.388 Base-Backbone interact. energy: -2.227 local terms energy: -209.219182 where: bonds (distance) C4'-P energy: -46.330 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -44.250 flat angles P-C4'-P energy: -32.106 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -738.517039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.517039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717039 (E_RNA) where: Base-Base interactions energy: -407.037 where: short stacking energy: -159.408 Base-Backbone interact. energy: -2.846 local terms energy: -200.834085 where: bonds (distance) C4'-P energy: -42.479 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -38.105 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -740.543814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.543814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.143814 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -151.776 Base-Backbone interact. energy: -3.028 local terms energy: -202.149933 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -42.401 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -46.131 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: 1, replica: 10 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -769.785352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.785352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.985352 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -168.649 Base-Backbone interact. energy: -3.319 local terms energy: -216.268138 where: bonds (distance) C4'-P energy: -47.209 bonds (distance) P-C4' energy: -44.130 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -32.158 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -766.848696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.848696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.048696 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -165.077 Base-Backbone interact. energy: -3.217 local terms energy: -213.690562 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -34.060 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: -127.800 (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: 498 Temperature: 1.000000 Total energy: -765.668822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.668822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.268822 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -165.945 Base-Backbone interact. energy: -3.073 local terms energy: -213.438388 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -43.757 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -35.027 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: 4, replica: 1 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -756.588163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.588163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.788163 (E_RNA) where: Base-Base interactions energy: -421.621 where: short stacking energy: -163.748 Base-Backbone interact. energy: -2.960 local terms energy: -204.207312 where: bonds (distance) C4'-P energy: -41.502 bonds (distance) P-C4' energy: -42.104 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -44.387 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: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -761.654433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.654433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.854433 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -167.203 Base-Backbone interact. energy: -2.282 local terms energy: -210.898080 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -45.200 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -752.371613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.371613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.571613 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -169.184 Base-Backbone interact. energy: -3.072 local terms energy: -208.780413 where: bonds (distance) C4'-P energy: -45.583 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -43.961 flat angles P-C4'-P energy: -30.084 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -754.477622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.477622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.677622 (E_RNA) where: Base-Base interactions energy: -418.986 where: short stacking energy: -161.458 Base-Backbone interact. energy: -3.005 local terms energy: -204.686226 where: bonds (distance) C4'-P energy: -45.190 bonds (distance) P-C4' energy: -39.361 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -45.296 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: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -739.683576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.683576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.883576 (E_RNA) where: Base-Base interactions energy: -400.043 where: short stacking energy: -158.920 Base-Backbone interact. energy: -3.556 local terms energy: -208.283880 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -44.178 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: -127.800 (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: 498 Temperature: 1.300000 Total energy: -748.200294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.200294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.200294 (E_RNA) where: Base-Base interactions energy: -420.589 where: short stacking energy: -167.129 Base-Backbone interact. energy: -2.794 local terms energy: -198.817758 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -728.645079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.645079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.845079 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -156.952 Base-Backbone interact. energy: -3.061 local terms energy: -199.839251 where: bonds (distance) C4'-P energy: -41.997 bonds (distance) P-C4' energy: -42.094 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -28.740 tors. eta vs tors. theta energy: -46.886 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: 1, replica: 10 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -772.064617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.064617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.264617 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -166.737 Base-Backbone interact. energy: -2.983 local terms energy: -215.587710 where: bonds (distance) C4'-P energy: -45.658 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -36.696 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -767.274080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.274080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.474080 (E_RNA) where: Base-Base interactions energy: -423.059 where: short stacking energy: -169.365 Base-Backbone interact. energy: -3.536 local terms energy: -212.879306 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -766.900677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.900677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.500677 (E_RNA) where: Base-Base interactions energy: -413.250 where: short stacking energy: -166.088 Base-Backbone interact. energy: -5.956 local terms energy: -216.294918 where: bonds (distance) C4'-P energy: -46.924 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -42.855 flat angles P-C4'-P energy: -35.187 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: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -767.574147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.574147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.774147 (E_RNA) where: Base-Base interactions energy: -430.976 where: short stacking energy: -170.665 Base-Backbone interact. energy: -2.398 local terms energy: -206.400737 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -42.760 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -758.018933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.018933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.218933 (E_RNA) where: Base-Base interactions energy: -417.815 where: short stacking energy: -161.203 Base-Backbone interact. energy: -3.038 local terms energy: -209.365768 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -42.274 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -755.425653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.425653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.425653 (E_RNA) where: Base-Base interactions energy: -416.691 where: short stacking energy: -164.513 Base-Backbone interact. energy: -3.512 local terms energy: -209.222767 where: bonds (distance) C4'-P energy: -44.779 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -40.900 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -748.355892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.355892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.555892 (E_RNA) where: Base-Base interactions energy: -410.431 where: short stacking energy: -160.537 Base-Backbone interact. energy: -3.618 local terms energy: -206.506059 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -40.749 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -49.475 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -746.240399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.240399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.440399 (E_RNA) where: Base-Base interactions energy: -410.712 where: short stacking energy: -160.412 Base-Backbone interact. energy: -2.800 local terms energy: -204.927963 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -745.953337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.953337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.153337 (E_RNA) where: Base-Base interactions energy: -409.565 where: short stacking energy: -157.063 Base-Backbone interact. energy: -3.084 local terms energy: -205.503860 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -43.516 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -743.678548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.678548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.478548 (E_RNA) where: Base-Base interactions energy: -411.981 where: short stacking energy: -164.327 Base-Backbone interact. energy: -3.010 local terms energy: -204.488098 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -29.417 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: -124.200 (S_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: 500 Temperature: 0.900000 Total energy: -773.501803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.501803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.701803 (E_RNA) where: Base-Base interactions energy: -426.268 where: short stacking energy: -170.832 Base-Backbone interact. energy: -3.093 local terms energy: -216.341625 where: bonds (distance) C4'-P energy: -44.113 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -43.830 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -775.074281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.074281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.274281 (E_RNA) where: Base-Base interactions energy: -430.434 where: short stacking energy: -172.289 Base-Backbone interact. energy: -2.965 local terms energy: -213.874702 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -768.806824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.806824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.006824 (E_RNA) where: Base-Base interactions energy: -421.877 where: short stacking energy: -166.008 Base-Backbone interact. energy: -2.945 local terms energy: -216.185002 where: bonds (distance) C4'-P energy: -47.753 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -43.788 flat angles P-C4'-P energy: -32.216 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: 4, replica: 4 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -765.070698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.070698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.270698 (E_RNA) where: Base-Base interactions energy: -424.103 where: short stacking energy: -168.787 Base-Backbone interact. energy: -3.106 local terms energy: -210.062444 where: bonds (distance) C4'-P energy: -45.543 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -42.070 flat angles P-C4'-P energy: -31.832 tors. eta vs tors. theta energy: -46.224 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -756.430815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.430815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.630815 (E_RNA) where: Base-Base interactions energy: -414.189 where: short stacking energy: -161.057 Base-Backbone interact. energy: -2.997 local terms energy: -211.445117 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -47.034 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: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -759.743315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.743315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.943315 (E_RNA) where: Base-Base interactions energy: -413.556 where: short stacking energy: -157.942 Base-Backbone interact. energy: -2.948 local terms energy: -215.439285 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -45.204 flat angles C4'-P-C4' energy: -41.724 flat angles P-C4'-P energy: -35.598 tors. eta vs tors. theta energy: -45.756 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -759.632435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.632435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232435 (E_RNA) where: Base-Base interactions energy: -415.551 where: short stacking energy: -158.710 Base-Backbone interact. energy: -4.366 local terms energy: -208.315531 where: bonds (distance) C4'-P energy: -42.980 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -32.554 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: 8, replica: 2 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -740.606390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.606390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.006390 (E_RNA) where: Base-Base interactions energy: -404.208 where: short stacking energy: -147.431 Base-Backbone interact. energy: -2.127 local terms energy: -204.671717 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -43.310 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: -129.600 (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: 500 Temperature: 1.300000 Total energy: -743.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.383946 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -160.748 Base-Backbone interact. energy: -2.941 local terms energy: -205.736850 where: bonds (distance) C4'-P energy: -44.322 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -44.423 flat angles P-C4'-P energy: -30.807 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -739.913113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.913113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.913113 (E_RNA) where: Base-Base interactions energy: -406.860 where: short stacking energy: -152.358 Base-Backbone interact. energy: -3.433 local terms energy: -203.620659 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -43.379 flat angles C4'-P-C4' energy: -41.789 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -773.383866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.383866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.583866 (E_RNA) where: Base-Base interactions energy: -429.449 where: short stacking energy: -169.823 Base-Backbone interact. energy: -2.590 local terms energy: -213.545065 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -40.483 flat angles C4'-P-C4' energy: -42.509 flat angles P-C4'-P energy: -35.440 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -774.033336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.233336 (E_RNA) where: Base-Base interactions energy: -426.308 where: short stacking energy: -171.429 Base-Backbone interact. energy: -2.922 local terms energy: -217.003516 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -48.286 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: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -770.172393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.172393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.372393 (E_RNA) where: Base-Base interactions energy: -426.260 where: short stacking energy: -169.567 Base-Backbone interact. energy: -3.166 local terms energy: -212.946043 where: bonds (distance) C4'-P energy: -46.312 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -43.078 flat angles P-C4'-P energy: -33.188 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: -127.800 (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: 501 Temperature: 1.050000 Total energy: -759.251118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.251118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.251118 (E_RNA) where: Base-Base interactions energy: -413.262 where: short stacking energy: -164.020 Base-Backbone interact. energy: -3.494 local terms energy: -216.494333 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -41.859 flat angles P-C4'-P energy: -34.576 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -758.710211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.710211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.510211 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -161.669 Base-Backbone interact. energy: -4.399 local terms energy: -210.740906 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -41.500 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -46.645 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -764.202075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.202075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.202075 (E_RNA) where: Base-Base interactions energy: -418.564 where: short stacking energy: -160.583 Base-Backbone interact. energy: -2.934 local terms energy: -216.704287 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -43.056 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -34.578 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -755.258296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.258296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.658296 (E_RNA) where: Base-Base interactions energy: -415.000 where: short stacking energy: -158.916 Base-Backbone interact. energy: -3.694 local terms energy: -206.964656 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -33.418 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: -129.600 (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: 501 Temperature: 1.250000 Total energy: -755.257226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.257226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.257226 (E_RNA) where: Base-Base interactions energy: -415.560 where: short stacking energy: -165.790 Base-Backbone interact. energy: -4.764 local terms energy: -208.932906 where: bonds (distance) C4'-P energy: -45.363 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -39.983 flat angles P-C4'-P energy: -34.046 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -735.883620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.883620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.283620 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.319 local terms energy: -201.795395 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -42.738 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -32.019 tors. eta vs tors. theta energy: -45.013 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: 501 Temperature: 1.350000 Total energy: -739.927439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.927439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.127439 (E_RNA) where: Base-Base interactions energy: -403.677 where: short stacking energy: -154.300 Base-Backbone interact. energy: -3.891 local terms energy: -204.559315 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -42.028 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 8318968 moves confirmed later: 9577152 all moves confirmed: 17896120 percent of confirmed moves: 2.237015 current total energy: -758.152524 recalc. total energy: -758.152524 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 8331675 moves confirmed later: 9614005 all moves confirmed: 17945680 percent of confirmed moves: 2.243210 current total energy: -742.716169 recalc. total energy: -742.716169 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 8458820 moves confirmed later: 9801017 all moves confirmed: 18259837 percent of confirmed moves: 2.282480 current total energy: -744.434821 recalc. total energy: -744.434821 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 8344744 moves confirmed later: 9655426 all moves confirmed: 18000170 percent of confirmed moves: 2.250021 current total energy: -723.425781 recalc. total energy: -723.425781 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 8530614 moves confirmed later: 9916360 all moves confirmed: 18446974 percent of confirmed moves: 2.305872 current total energy: -735.188298 recalc. total energy: -735.188298 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 8379652 moves confirmed later: 9662787 all moves confirmed: 18042439 percent of confirmed moves: 2.255305 current total energy: -719.404927 recalc. total energy: -719.404927 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 8763457 moves confirmed later: 10194345 all moves confirmed: 18957802 percent of confirmed moves: 2.369725 current total energy: -706.917373 recalc. total energy: -706.917373 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 8179722 moves confirmed later: 9420579 all moves confirmed: 17600301 percent of confirmed moves: 2.200038 current total energy: -711.921835 recalc. total energy: -711.921835 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 8083132 moves confirmed later: 9259752 all moves confirmed: 17342884 percent of confirmed moves: 2.167861 current total energy: -715.870365 recalc. total energy: -715.870365 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 8098011 moves confirmed later: 9304021 all moves confirmed: 17402032 percent of confirmed moves: 2.175254 current total energy: -709.632427 recalc. total energy: -709.632427 Time of doing 8000000 iterations: 1761.948 seconds