SimRNA (c) 2009-2024 Genesilico, ver. 3.33 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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/seq3rossoft-1764027e/inputs/struct.pdb number of recognized chains: 1 chain 'A' contains: 271 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 271 nucleotides 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: 1360 n_atoms_counter: 1360 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....................................................(((((((((.......................................)))))))))................................((((((.....)))))).......((((((((.(((.....)))))))))))............................................................................._ nucl1: 61, chain1: 0, <---> nucl2: 101, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 101 nucl1: 60, chain1: 0, <---> nucl2: 102, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 102 nucl1: 59, chain1: 0, <---> nucl2: 103, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 103 nucl1: 58, chain1: 0, <---> nucl2: 104, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 104 nucl1: 57, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 56, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 55, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 54, chain1: 0, <---> nucl2: 108, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 108 nucl1: 53, chain1: 0, <---> nucl2: 109, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 109 nucl1: 147, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 147, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 146, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 146, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 145, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 145, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 144, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 144, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 143, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 143, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 142, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 142, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 177, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 177, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 176, chain1: 0, <---> nucl2: 184, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 176, chainIndex_2: 0, nuclIndex_2: 184 nucl1: 175, chain1: 0, <---> nucl2: 185, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 175, chainIndex_2: 0, nuclIndex_2: 185 nucl1: 173, chain1: 0, <---> nucl2: 186, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 173, chainIndex_2: 0, nuclIndex_2: 186 nucl1: 172, chain1: 0, <---> nucl2: 187, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 172, chainIndex_2: 0, nuclIndex_2: 187 nucl1: 171, chain1: 0, <---> nucl2: 188, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 188 nucl1: 170, chain1: 0, <---> nucl2: 189, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 189 nucl1: 169, chain1: 0, <---> nucl2: 190, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 190 nucl1: 168, chain1: 0, <---> nucl2: 191, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 191 nucl1: 167, chain1: 0, <---> nucl2: 192, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 167, chainIndex_2: 0, nuclIndex_2: 192 nucl1: 166, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 166, chainIndex_2: 0, nuclIndex_2: 193 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 271.000000 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: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 0.950000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.000000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.050000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.100000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.150000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.200000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.250000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.300000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 1 Temperature: 1.350000 Total energy: -1261.471201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1261.471201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.871201 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -322.595 Base-Backbone interact. energy: 2.926 local terms energy: -868.285953 where: bonds (distance) C4'-P energy: -231.234 bonds (distance) P-C4' energy: -227.389 flat angles C4'-P-C4' energy: -144.901 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -166.153 Dist. restrs. and SS energy: -12.600 (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: 2 Temperature: 0.900000 Total energy: -2394.913832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.913832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.313832 (E_RNA) where: Base-Base interactions energy: -1425.121 where: short stacking energy: -762.246 Base-Backbone interact. energy: -3.716 local terms energy: -836.476175 where: bonds (distance) C4'-P energy: -151.972 bonds (distance) P-C4' energy: -164.686 flat angles C4'-P-C4' energy: -193.311 flat angles P-C4'-P energy: -127.578 tors. eta vs tors. theta energy: -198.930 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -2234.629524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.629524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.229524 (E_RNA) where: Base-Base interactions energy: -1291.992 where: short stacking energy: -723.782 Base-Backbone interact. energy: -1.409 local terms energy: -818.828148 where: bonds (distance) C4'-P energy: -164.734 bonds (distance) P-C4' energy: -166.453 flat angles C4'-P-C4' energy: -180.078 flat angles P-C4'-P energy: -122.952 tors. eta vs tors. theta energy: -184.612 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -2225.152677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.152677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.552677 (E_RNA) where: Base-Base interactions energy: -1361.836 where: short stacking energy: -691.453 Base-Backbone interact. energy: -3.837 local terms energy: -738.879332 where: bonds (distance) C4'-P energy: -130.259 bonds (distance) P-C4' energy: -166.260 flat angles C4'-P-C4' energy: -163.276 flat angles P-C4'-P energy: -105.317 tors. eta vs tors. theta energy: -173.767 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -2043.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.460231 (E_RNA) where: Base-Base interactions energy: -1180.878 where: short stacking energy: -614.719 Base-Backbone interact. energy: -3.354 local terms energy: -715.228154 where: bonds (distance) C4'-P energy: -140.656 bonds (distance) P-C4' energy: -164.162 flat angles C4'-P-C4' energy: -162.455 flat angles P-C4'-P energy: -94.488 tors. eta vs tors. theta energy: -153.468 Dist. restrs. and SS energy: -144.000 (S_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: -1919.333306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.333306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.533306 (E_RNA) where: Base-Base interactions energy: -1101.906 where: short stacking energy: -550.394 Base-Backbone interact. energy: 0.929 local terms energy: -699.556281 where: bonds (distance) C4'-P energy: -155.683 bonds (distance) P-C4' energy: -140.379 flat angles C4'-P-C4' energy: -157.264 flat angles P-C4'-P energy: -121.117 tors. eta vs tors. theta energy: -125.113 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1870.116013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.116013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.716013 (E_RNA) where: Base-Base interactions energy: -1123.451 where: short stacking energy: -548.325 Base-Backbone interact. energy: -5.421 local terms energy: -618.844636 where: bonds (distance) C4'-P energy: -135.623 bonds (distance) P-C4' energy: -137.095 flat angles C4'-P-C4' energy: -150.301 flat angles P-C4'-P energy: -97.859 tors. eta vs tors. theta energy: -97.966 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -1794.114323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.114323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.714323 (E_RNA) where: Base-Base interactions energy: -1044.414 where: short stacking energy: -451.887 Base-Backbone interact. energy: -1.955 local terms energy: -598.345169 where: bonds (distance) C4'-P energy: -131.130 bonds (distance) P-C4' energy: -145.300 flat angles C4'-P-C4' energy: -158.312 flat angles P-C4'-P energy: -77.083 tors. eta vs tors. theta energy: -86.520 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. 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: -1573.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.938890 (E_RNA) where: Base-Base interactions energy: -865.205 where: short stacking energy: -400.821 Base-Backbone interact. energy: 1.399 local terms energy: -587.133073 where: bonds (distance) C4'-P energy: -138.931 bonds (distance) P-C4' energy: -145.450 flat angles C4'-P-C4' energy: -154.971 flat angles P-C4'-P energy: -63.355 tors. eta vs tors. theta energy: -84.426 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -1495.056542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.056542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.456542 (E_RNA) where: Base-Base interactions energy: -860.905 where: short stacking energy: -416.863 Base-Backbone interact. energy: -0.036 local terms energy: -522.515856 where: bonds (distance) C4'-P energy: -128.512 bonds (distance) P-C4' energy: -123.217 flat angles C4'-P-C4' energy: -134.696 flat angles P-C4'-P energy: -81.611 tors. eta vs tors. theta energy: -54.480 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: 2 Temperature: 1.350000 Total energy: -1375.165443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1375.165443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.165443 (E_RNA) where: Base-Base interactions energy: -716.843 where: short stacking energy: -416.337 Base-Backbone interact. energy: -1.848 local terms energy: -548.474708 where: bonds (distance) C4'-P energy: -120.981 bonds (distance) P-C4' energy: -121.461 flat angles C4'-P-C4' energy: -117.611 flat angles P-C4'-P energy: -76.815 tors. eta vs tors. theta energy: -111.607 Dist. restrs. and SS energy: -108.000 (S_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: -2459.775284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.775284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.375284 (E_RNA) where: Base-Base interactions energy: -1516.493 where: short stacking energy: -751.127 Base-Backbone interact. energy: -4.064 local terms energy: -816.817458 where: bonds (distance) C4'-P energy: -148.441 bonds (distance) P-C4' energy: -170.048 flat angles C4'-P-C4' energy: -175.759 flat angles P-C4'-P energy: -129.223 tors. eta vs tors. theta energy: -193.348 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: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -2289.718106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.718106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.518106 (E_RNA) where: Base-Base interactions energy: -1394.034 where: short stacking energy: -702.496 Base-Backbone interact. energy: -1.638 local terms energy: -769.846149 where: bonds (distance) C4'-P energy: -166.069 bonds (distance) P-C4' energy: -158.236 flat angles C4'-P-C4' energy: -166.607 flat angles P-C4'-P energy: -119.864 tors. eta vs tors. theta energy: -159.070 Dist. restrs. and SS energy: -124.200 (S_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: 3 Temperature: 1.000000 Total energy: -2229.508555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.508555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.908555 (E_RNA) where: Base-Base interactions energy: -1356.255 where: short stacking energy: -641.444 Base-Backbone interact. energy: -3.812 local terms energy: -748.842396 where: bonds (distance) C4'-P energy: -148.623 bonds (distance) P-C4' energy: -163.042 flat angles C4'-P-C4' energy: -163.494 flat angles P-C4'-P energy: -113.397 tors. eta vs tors. theta energy: -160.287 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -2158.878931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.878931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.678931 (E_RNA) where: Base-Base interactions energy: -1265.061 where: short stacking energy: -625.395 Base-Backbone interact. energy: 1.352 local terms energy: -743.969167 where: bonds (distance) C4'-P energy: -158.227 bonds (distance) P-C4' energy: -163.364 flat angles C4'-P-C4' energy: -168.966 flat angles P-C4'-P energy: -97.554 tors. eta vs tors. theta energy: -155.859 Dist. restrs. and SS energy: -151.200 (S_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: 3 Temperature: 1.100000 Total energy: -2050.943898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.943898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.543898 (E_RNA) where: Base-Base interactions energy: -1242.409 where: short stacking energy: -606.436 Base-Backbone interact. energy: 1.831 local terms energy: -687.965723 where: bonds (distance) C4'-P energy: -152.912 bonds (distance) P-C4' energy: -133.086 flat angles C4'-P-C4' energy: -161.503 flat angles P-C4'-P energy: -83.139 tors. eta vs tors. theta energy: -157.326 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1974.700295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.700295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.700295 (E_RNA) where: Base-Base interactions energy: -1160.330 where: short stacking energy: -546.180 Base-Backbone interact. energy: 0.875 local terms energy: -662.246006 where: bonds (distance) C4'-P energy: -146.360 bonds (distance) P-C4' energy: -149.277 flat angles C4'-P-C4' energy: -152.303 flat angles P-C4'-P energy: -97.998 tors. eta vs tors. theta energy: -116.308 Dist. restrs. and SS energy: -153.000 (S_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: -1807.178861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.178861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.578861 (E_RNA) where: Base-Base interactions energy: -1085.723 where: short stacking energy: -505.092 Base-Backbone interact. energy: -0.813 local terms energy: -600.043145 where: bonds (distance) C4'-P energy: -127.156 bonds (distance) P-C4' energy: -139.427 flat angles C4'-P-C4' energy: -156.459 flat angles P-C4'-P energy: -73.208 tors. eta vs tors. theta energy: -103.793 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1598.775509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.775509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.575509 (E_RNA) where: Base-Base interactions energy: -936.786 where: short stacking energy: -441.449 Base-Backbone interact. energy: -3.724 local terms energy: -543.065424 where: bonds (distance) C4'-P energy: -124.206 bonds (distance) P-C4' energy: -122.626 flat angles C4'-P-C4' energy: -139.643 flat angles P-C4'-P energy: -75.532 tors. eta vs tors. theta energy: -81.057 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: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1429.086257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.086257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.486257 (E_RNA) where: Base-Base interactions energy: -765.288 where: short stacking energy: -377.447 Base-Backbone interact. energy: 1.947 local terms energy: -545.145353 where: bonds (distance) C4'-P energy: -132.080 bonds (distance) P-C4' energy: -126.893 flat angles C4'-P-C4' energy: -138.798 flat angles P-C4'-P energy: -96.697 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1353.545906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1353.545906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.745906 (E_RNA) where: Base-Base interactions energy: -736.973 where: short stacking energy: -377.114 Base-Backbone interact. energy: -3.796 local terms energy: -493.976968 where: bonds (distance) C4'-P energy: -119.267 bonds (distance) P-C4' energy: -143.201 flat angles C4'-P-C4' energy: -102.255 flat angles P-C4'-P energy: -72.295 tors. eta vs tors. theta energy: -56.958 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: 4 Temperature: 0.900000 Total energy: -2496.758171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.758171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.358171 (E_RNA) where: Base-Base interactions energy: -1556.063 where: short stacking energy: -776.716 Base-Backbone interact. energy: -2.940 local terms energy: -815.354546 where: bonds (distance) C4'-P energy: -156.083 bonds (distance) P-C4' energy: -144.922 flat angles C4'-P-C4' energy: -200.352 flat angles P-C4'-P energy: -114.915 tors. eta vs tors. theta energy: -199.082 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: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -2374.212081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.212081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.012081 (E_RNA) where: Base-Base interactions energy: -1468.403 where: short stacking energy: -718.722 Base-Backbone interact. energy: -5.940 local terms energy: -766.668942 where: bonds (distance) C4'-P energy: -144.560 bonds (distance) P-C4' energy: -151.713 flat angles C4'-P-C4' energy: -170.477 flat angles P-C4'-P energy: -117.539 tors. eta vs tors. theta energy: -182.380 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -2293.917315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.917315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.317315 (E_RNA) where: Base-Base interactions energy: -1402.515 where: short stacking energy: -676.208 Base-Backbone interact. energy: -4.205 local terms energy: -766.596785 where: bonds (distance) C4'-P energy: -145.338 bonds (distance) P-C4' energy: -169.061 flat angles C4'-P-C4' energy: -172.683 flat angles P-C4'-P energy: -100.136 tors. eta vs tors. theta energy: -179.379 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -2142.691722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.691722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.091722 (E_RNA) where: Base-Base interactions energy: -1253.294 where: short stacking energy: -617.937 Base-Backbone interact. energy: -1.952 local terms energy: -730.845597 where: bonds (distance) C4'-P energy: -147.131 bonds (distance) P-C4' energy: -161.671 flat angles C4'-P-C4' energy: -177.043 flat angles P-C4'-P energy: -98.155 tors. eta vs tors. theta energy: -146.846 Dist. restrs. and SS energy: -156.600 (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: 4 Temperature: 1.100000 Total energy: -2179.012868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.012868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.412868 (E_RNA) where: Base-Base interactions energy: -1321.752 where: short stacking energy: -651.663 Base-Backbone interact. energy: -0.583 local terms energy: -700.077786 where: bonds (distance) C4'-P energy: -126.559 bonds (distance) P-C4' energy: -147.283 flat angles C4'-P-C4' energy: -165.676 flat angles P-C4'-P energy: -93.760 tors. eta vs tors. theta energy: -166.800 Dist. restrs. and SS energy: -156.600 (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: 4 Temperature: 1.150000 Total energy: -1983.045169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.045169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.445169 (E_RNA) where: Base-Base interactions energy: -1171.669 where: short stacking energy: -572.887 Base-Backbone interact. energy: 1.972 local terms energy: -692.748430 where: bonds (distance) C4'-P energy: -166.830 bonds (distance) P-C4' energy: -141.520 flat angles C4'-P-C4' energy: -155.496 flat angles P-C4'-P energy: -101.002 tors. eta vs tors. theta energy: -127.900 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1794.833655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.833655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.433655 (E_RNA) where: Base-Base interactions energy: -1097.675 where: short stacking energy: -474.739 Base-Backbone interact. energy: 1.331 local terms energy: -576.089945 where: bonds (distance) C4'-P energy: -142.775 bonds (distance) P-C4' energy: -137.276 flat angles C4'-P-C4' energy: -141.839 flat angles P-C4'-P energy: -80.774 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1566.359860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.359860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.559860 (E_RNA) where: Base-Base interactions energy: -865.443 where: short stacking energy: -423.242 Base-Backbone interact. energy: -2.581 local terms energy: -579.535638 where: bonds (distance) C4'-P energy: -146.818 bonds (distance) P-C4' energy: -137.189 flat angles C4'-P-C4' energy: -142.225 flat angles P-C4'-P energy: -88.137 tors. eta vs tors. theta energy: -65.166 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1440.918226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.918226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.518226 (E_RNA) where: Base-Base interactions energy: -781.475 where: short stacking energy: -381.368 Base-Backbone interact. energy: 0.772 local terms energy: -537.814777 where: bonds (distance) C4'-P energy: -139.735 bonds (distance) P-C4' energy: -147.296 flat angles C4'-P-C4' energy: -122.743 flat angles P-C4'-P energy: -81.729 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1314.091046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1314.091046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.491046 (E_RNA) where: Base-Base interactions energy: -712.010 where: short stacking energy: -349.958 Base-Backbone interact. energy: -3.140 local terms energy: -478.340557 where: bonds (distance) C4'-P energy: -137.569 bonds (distance) P-C4' energy: -113.088 flat angles C4'-P-C4' energy: -106.479 flat angles P-C4'-P energy: -78.809 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -2555.285602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.285602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.685602 (E_RNA) where: Base-Base interactions energy: -1557.114 where: short stacking energy: -768.257 Base-Backbone interact. energy: -1.361 local terms energy: -867.210626 where: bonds (distance) C4'-P energy: -175.171 bonds (distance) P-C4' energy: -179.209 flat angles C4'-P-C4' energy: -194.878 flat angles P-C4'-P energy: -106.690 tors. eta vs tors. theta energy: -211.263 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -2416.863610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.863610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.263610 (E_RNA) where: Base-Base interactions energy: -1514.497 where: short stacking energy: -720.246 Base-Backbone interact. energy: -4.194 local terms energy: -768.572321 where: bonds (distance) C4'-P energy: -155.806 bonds (distance) P-C4' energy: -138.068 flat angles C4'-P-C4' energy: -184.602 flat angles P-C4'-P energy: -117.986 tors. eta vs tors. theta energy: -172.110 Dist. restrs. and SS energy: -129.600 (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: 5 Temperature: 1.000000 Total energy: -2307.560581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.560581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.160581 (E_RNA) where: Base-Base interactions energy: -1406.703 where: short stacking energy: -724.209 Base-Backbone interact. energy: -2.073 local terms energy: -776.384651 where: bonds (distance) C4'-P energy: -155.053 bonds (distance) P-C4' energy: -144.453 flat angles C4'-P-C4' energy: -179.614 flat angles P-C4'-P energy: -113.628 tors. eta vs tors. theta energy: -183.636 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -2250.464172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.464172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.264172 (E_RNA) where: Base-Base interactions energy: -1365.747 where: short stacking energy: -639.523 Base-Backbone interact. energy: -4.249 local terms energy: -720.268438 where: bonds (distance) C4'-P energy: -146.326 bonds (distance) P-C4' energy: -158.714 flat angles C4'-P-C4' energy: -160.847 flat angles P-C4'-P energy: -102.714 tors. eta vs tors. theta energy: -151.669 Dist. restrs. and SS energy: -160.200 (S_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: 5 Temperature: 1.100000 Total energy: -2231.618434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.618434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.618434 (E_RNA) where: Base-Base interactions energy: -1325.989 where: short stacking energy: -626.106 Base-Backbone interact. energy: -3.752 local terms energy: -748.876938 where: bonds (distance) C4'-P energy: -160.604 bonds (distance) P-C4' energy: -154.660 flat angles C4'-P-C4' energy: -169.065 flat angles P-C4'-P energy: -114.445 tors. eta vs tors. theta energy: -150.104 Dist. restrs. and SS energy: -153.000 (S_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: 5 Temperature: 1.150000 Total energy: -2120.850455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.850455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.650455 (E_RNA) where: Base-Base interactions energy: -1293.420 where: short stacking energy: -642.478 Base-Backbone interact. energy: -1.392 local terms energy: -692.838577 where: bonds (distance) C4'-P energy: -117.745 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -168.115 flat angles P-C4'-P energy: -102.898 tors. eta vs tors. theta energy: -168.186 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1843.811747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.811747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.811747 (E_RNA) where: Base-Base interactions energy: -1128.955 where: short stacking energy: -527.843 Base-Backbone interact. energy: -0.753 local terms energy: -597.103313 where: bonds (distance) C4'-P energy: -122.876 bonds (distance) P-C4' energy: -120.112 flat angles C4'-P-C4' energy: -148.983 flat angles P-C4'-P energy: -98.263 tors. eta vs tors. theta energy: -106.869 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: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1627.576575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.576575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.176575 (E_RNA) where: Base-Base interactions energy: -918.515 where: short stacking energy: -442.363 Base-Backbone interact. energy: -0.300 local terms energy: -586.361374 where: bonds (distance) C4'-P energy: -127.749 bonds (distance) P-C4' energy: -140.807 flat angles C4'-P-C4' energy: -142.175 flat angles P-C4'-P energy: -92.939 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1463.357027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1463.357027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1342.757027 (E_RNA) where: Base-Base interactions energy: -854.421 where: short stacking energy: -398.587 Base-Backbone interact. energy: -2.367 local terms energy: -485.968505 where: bonds (distance) C4'-P energy: -107.425 bonds (distance) P-C4' energy: -130.543 flat angles C4'-P-C4' energy: -112.017 flat angles P-C4'-P energy: -88.522 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1346.774736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1346.774736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.174736 (E_RNA) where: Base-Base interactions energy: -722.469 where: short stacking energy: -369.027 Base-Backbone interact. energy: 7.975 local terms energy: -511.680657 where: bonds (distance) C4'-P energy: -143.038 bonds (distance) P-C4' energy: -144.301 flat angles C4'-P-C4' energy: -102.221 flat angles P-C4'-P energy: -82.556 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2580.325624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.325624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.125624 (E_RNA) where: Base-Base interactions energy: -1600.352 where: short stacking energy: -752.627 Base-Backbone interact. energy: -0.409 local terms energy: -846.364930 where: bonds (distance) C4'-P energy: -175.027 bonds (distance) P-C4' energy: -167.324 flat angles C4'-P-C4' energy: -185.722 flat angles P-C4'-P energy: -110.773 tors. eta vs tors. theta energy: -207.519 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2445.302426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.302426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.302426 (E_RNA) where: Base-Base interactions energy: -1515.497 where: short stacking energy: -720.844 Base-Backbone interact. energy: -1.765 local terms energy: -802.039869 where: bonds (distance) C4'-P energy: -172.550 bonds (distance) P-C4' energy: -148.811 flat angles C4'-P-C4' energy: -185.850 flat angles P-C4'-P energy: -114.373 tors. eta vs tors. theta energy: -180.456 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -2317.221694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.221694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.621694 (E_RNA) where: Base-Base interactions energy: -1421.517 where: short stacking energy: -649.895 Base-Backbone interact. energy: -1.374 local terms energy: -773.731570 where: bonds (distance) C4'-P energy: -151.522 bonds (distance) P-C4' energy: -158.560 flat angles C4'-P-C4' energy: -169.696 flat angles P-C4'-P energy: -113.747 tors. eta vs tors. theta energy: -180.206 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -2280.418738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.418738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.818738 (E_RNA) where: Base-Base interactions energy: -1414.937 where: short stacking energy: -649.132 Base-Backbone interact. energy: 0.584 local terms energy: -700.465450 where: bonds (distance) C4'-P energy: -146.541 bonds (distance) P-C4' energy: -146.742 flat angles C4'-P-C4' energy: -168.304 flat angles P-C4'-P energy: -87.555 tors. eta vs tors. theta energy: -151.323 Dist. restrs. and SS energy: -165.600 (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: 6 Temperature: 1.100000 Total energy: -2252.963878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.963878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.963878 (E_RNA) where: Base-Base interactions energy: -1366.272 where: short stacking energy: -645.007 Base-Backbone interact. energy: -1.617 local terms energy: -732.074582 where: bonds (distance) C4'-P energy: -142.121 bonds (distance) P-C4' energy: -142.721 flat angles C4'-P-C4' energy: -166.848 flat angles P-C4'-P energy: -115.143 tors. eta vs tors. theta energy: -165.241 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -2085.553712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.553712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.953712 (E_RNA) where: Base-Base interactions energy: -1270.362 where: short stacking energy: -579.098 Base-Backbone interact. energy: -2.682 local terms energy: -682.910404 where: bonds (distance) C4'-P energy: -132.494 bonds (distance) P-C4' energy: -143.570 flat angles C4'-P-C4' energy: -172.373 flat angles P-C4'-P energy: -95.655 tors. eta vs tors. theta energy: -138.819 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: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1820.219978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.219978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.219978 (E_RNA) where: Base-Base interactions energy: -1101.877 where: short stacking energy: -490.178 Base-Backbone interact. energy: -2.132 local terms energy: -599.211536 where: bonds (distance) C4'-P energy: -141.890 bonds (distance) P-C4' energy: -135.285 flat angles C4'-P-C4' energy: -129.861 flat angles P-C4'-P energy: -87.462 tors. eta vs tors. theta energy: -104.713 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1767.349494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.349494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.749494 (E_RNA) where: Base-Base interactions energy: -1052.216 where: short stacking energy: -476.127 Base-Backbone interact. energy: 3.726 local terms energy: -598.259046 where: bonds (distance) C4'-P energy: -133.087 bonds (distance) P-C4' energy: -149.537 flat angles C4'-P-C4' energy: -155.835 flat angles P-C4'-P energy: -74.487 tors. eta vs tors. theta energy: -85.312 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1475.339846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.339846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.539846 (E_RNA) where: Base-Base interactions energy: -807.281 where: short stacking energy: -381.200 Base-Backbone interact. energy: 2.473 local terms energy: -551.731713 where: bonds (distance) C4'-P energy: -117.341 bonds (distance) P-C4' energy: -158.244 flat angles C4'-P-C4' energy: -142.732 flat angles P-C4'-P energy: -77.879 tors. eta vs tors. theta energy: -55.535 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: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1297.126876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1297.126876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1176.526876 (E_RNA) where: Base-Base interactions energy: -668.210 where: short stacking energy: -350.982 Base-Backbone interact. energy: -2.585 local terms energy: -505.732778 where: bonds (distance) C4'-P energy: -111.811 bonds (distance) P-C4' energy: -139.470 flat angles C4'-P-C4' energy: -130.879 flat angles P-C4'-P energy: -84.516 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2596.198550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.198550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.798550 (E_RNA) where: Base-Base interactions energy: -1613.541 where: short stacking energy: -818.550 Base-Backbone interact. energy: -1.891 local terms energy: -849.365892 where: bonds (distance) C4'-P energy: -164.219 bonds (distance) P-C4' energy: -173.941 flat angles C4'-P-C4' energy: -174.144 flat angles P-C4'-P energy: -125.617 tors. eta vs tors. theta energy: -211.444 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2510.163909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.163909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.763909 (E_RNA) where: Base-Base interactions energy: -1560.489 where: short stacking energy: -748.028 Base-Backbone interact. energy: -6.050 local terms energy: -812.224846 where: bonds (distance) C4'-P energy: -164.480 bonds (distance) P-C4' energy: -157.166 flat angles C4'-P-C4' energy: -191.318 flat angles P-C4'-P energy: -89.766 tors. eta vs tors. theta energy: -209.496 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -2289.138230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.138230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.538230 (E_RNA) where: Base-Base interactions energy: -1405.264 where: short stacking energy: -675.344 Base-Backbone interact. energy: -4.690 local terms energy: -758.583943 where: bonds (distance) C4'-P energy: -159.116 bonds (distance) P-C4' energy: -151.256 flat angles C4'-P-C4' energy: -163.199 flat angles P-C4'-P energy: -111.009 tors. eta vs tors. theta energy: -174.004 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2340.590813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.590813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.590813 (E_RNA) where: Base-Base interactions energy: -1422.240 where: short stacking energy: -677.220 Base-Backbone interact. energy: -2.144 local terms energy: -754.207416 where: bonds (distance) C4'-P energy: -151.808 bonds (distance) P-C4' energy: -156.714 flat angles C4'-P-C4' energy: -167.358 flat angles P-C4'-P energy: -124.426 tors. eta vs tors. theta energy: -153.902 Dist. restrs. and SS energy: -162.000 (S_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: 7 Temperature: 1.100000 Total energy: -2307.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.214803 (E_RNA) where: Base-Base interactions energy: -1411.640 where: short stacking energy: -686.713 Base-Backbone interact. energy: 0.053 local terms energy: -742.627017 where: bonds (distance) C4'-P energy: -141.416 bonds (distance) P-C4' energy: -164.502 flat angles C4'-P-C4' energy: -168.028 flat angles P-C4'-P energy: -88.959 tors. eta vs tors. theta energy: -179.722 Dist. restrs. and SS energy: -153.000 (S_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: 7 Temperature: 1.150000 Total energy: -2099.084320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.084320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.484320 (E_RNA) where: Base-Base interactions energy: -1262.427 where: short stacking energy: -608.312 Base-Backbone interact. energy: -2.047 local terms energy: -705.010989 where: bonds (distance) C4'-P energy: -132.326 bonds (distance) P-C4' energy: -158.503 flat angles C4'-P-C4' energy: -161.523 flat angles P-C4'-P energy: -119.281 tors. eta vs tors. theta energy: -133.377 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1863.462466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.462466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.862466 (E_RNA) where: Base-Base interactions energy: -1089.457 where: short stacking energy: -533.728 Base-Backbone interact. energy: -2.039 local terms energy: -651.366068 where: bonds (distance) C4'-P energy: -122.862 bonds (distance) P-C4' energy: -158.767 flat angles C4'-P-C4' energy: -162.189 flat angles P-C4'-P energy: -100.651 tors. eta vs tors. theta energy: -106.897 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1777.892529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.892529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.492529 (E_RNA) where: Base-Base interactions energy: -1056.471 where: short stacking energy: -496.013 Base-Backbone interact. energy: 2.903 local terms energy: -601.924605 where: bonds (distance) C4'-P energy: -124.476 bonds (distance) P-C4' energy: -140.557 flat angles C4'-P-C4' energy: -133.569 flat angles P-C4'-P energy: -100.298 tors. eta vs tors. theta energy: -103.023 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1506.592029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.592029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.592029 (E_RNA) where: Base-Base interactions energy: -869.893 where: short stacking energy: -404.621 Base-Backbone interact. energy: -0.039 local terms energy: -519.659811 where: bonds (distance) C4'-P energy: -132.384 bonds (distance) P-C4' energy: -137.003 flat angles C4'-P-C4' energy: -144.305 flat angles P-C4'-P energy: -65.829 tors. eta vs tors. theta energy: -40.138 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1285.346408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1285.346408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.346408 (E_RNA) where: Base-Base interactions energy: -713.379 where: short stacking energy: -371.548 Base-Backbone interact. energy: -2.953 local terms energy: -452.014168 where: bonds (distance) C4'-P energy: -103.759 bonds (distance) P-C4' energy: -120.604 flat angles C4'-P-C4' energy: -113.001 flat angles P-C4'-P energy: -76.325 tors. eta vs tors. theta energy: -38.326 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: 8 Temperature: 0.900000 Total energy: -2609.858159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.858159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.058159 (E_RNA) where: Base-Base interactions energy: -1606.675 where: short stacking energy: -782.671 Base-Backbone interact. energy: -4.217 local terms energy: -871.166258 where: bonds (distance) C4'-P energy: -163.174 bonds (distance) P-C4' energy: -179.317 flat angles C4'-P-C4' energy: -189.624 flat angles P-C4'-P energy: -129.795 tors. eta vs tors. theta energy: -209.257 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: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2541.422868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.422868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.022868 (E_RNA) where: Base-Base interactions energy: -1588.123 where: short stacking energy: -759.008 Base-Backbone interact. energy: -4.259 local terms energy: -817.641024 where: bonds (distance) C4'-P energy: -155.045 bonds (distance) P-C4' energy: -165.246 flat angles C4'-P-C4' energy: -176.914 flat angles P-C4'-P energy: -127.300 tors. eta vs tors. theta energy: -193.136 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2458.290345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.290345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.690345 (E_RNA) where: Base-Base interactions energy: -1496.964 where: short stacking energy: -705.806 Base-Backbone interact. energy: -2.272 local terms energy: -793.454556 where: bonds (distance) C4'-P energy: -154.962 bonds (distance) P-C4' energy: -148.202 flat angles C4'-P-C4' energy: -179.347 flat angles P-C4'-P energy: -127.573 tors. eta vs tors. theta energy: -183.370 Dist. restrs. and SS energy: -165.600 (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: 8 Temperature: 1.050000 Total energy: -2272.998725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.998725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.998725 (E_RNA) where: Base-Base interactions energy: -1404.786 where: short stacking energy: -697.472 Base-Backbone interact. energy: -3.734 local terms energy: -747.478132 where: bonds (distance) C4'-P energy: -145.996 bonds (distance) P-C4' energy: -146.207 flat angles C4'-P-C4' energy: -180.885 flat angles P-C4'-P energy: -106.392 tors. eta vs tors. theta energy: -167.999 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: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -2247.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.251583 (E_RNA) where: Base-Base interactions energy: -1352.353 where: short stacking energy: -660.985 Base-Backbone interact. energy: -3.043 local terms energy: -736.855763 where: bonds (distance) C4'-P energy: -142.203 bonds (distance) P-C4' energy: -162.252 flat angles C4'-P-C4' energy: -163.947 flat angles P-C4'-P energy: -110.663 tors. eta vs tors. theta energy: -157.789 Dist. restrs. and SS energy: -154.800 (S_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: -2090.827328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.827328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.027328 (E_RNA) where: Base-Base interactions energy: -1275.279 where: short stacking energy: -596.550 Base-Backbone interact. energy: -4.928 local terms energy: -682.820602 where: bonds (distance) C4'-P energy: -154.032 bonds (distance) P-C4' energy: -132.840 flat angles C4'-P-C4' energy: -167.543 flat angles P-C4'-P energy: -99.868 tors. eta vs tors. theta energy: -128.538 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: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1985.620945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.620945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.220945 (E_RNA) where: Base-Base interactions energy: -1197.295 where: short stacking energy: -564.105 Base-Backbone interact. energy: -1.238 local terms energy: -646.687637 where: bonds (distance) C4'-P energy: -125.002 bonds (distance) P-C4' energy: -132.158 flat angles C4'-P-C4' energy: -164.964 flat angles P-C4'-P energy: -100.308 tors. eta vs tors. theta energy: -124.255 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -1812.854936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.854936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.054936 (E_RNA) where: Base-Base interactions energy: -1103.417 where: short stacking energy: -547.008 Base-Backbone interact. energy: -3.463 local terms energy: -587.174915 where: bonds (distance) C4'-P energy: -100.371 bonds (distance) P-C4' energy: -138.096 flat angles C4'-P-C4' energy: -128.164 flat angles P-C4'-P energy: -104.416 tors. eta vs tors. theta energy: -116.128 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1516.134503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.134503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.934503 (E_RNA) where: Base-Base interactions energy: -831.808 where: short stacking energy: -389.784 Base-Backbone interact. energy: -1.903 local terms energy: -567.223558 where: bonds (distance) C4'-P energy: -116.659 bonds (distance) P-C4' energy: -142.905 flat angles C4'-P-C4' energy: -155.100 flat angles P-C4'-P energy: -98.528 tors. eta vs tors. theta energy: -54.031 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: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1377.102941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.102941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.502941 (E_RNA) where: Base-Base interactions energy: -774.919 where: short stacking energy: -382.564 Base-Backbone interact. energy: -0.968 local terms energy: -480.616568 where: bonds (distance) C4'-P energy: -107.391 bonds (distance) P-C4' energy: -133.888 flat angles C4'-P-C4' energy: -124.219 flat angles P-C4'-P energy: -74.036 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2615.979332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.979332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.779332 (E_RNA) where: Base-Base interactions energy: -1657.145 where: short stacking energy: -796.439 Base-Backbone interact. energy: -1.059 local terms energy: -824.575344 where: bonds (distance) C4'-P energy: -162.012 bonds (distance) P-C4' energy: -155.690 flat angles C4'-P-C4' energy: -182.418 flat angles P-C4'-P energy: -130.827 tors. eta vs tors. theta energy: -193.629 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: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2547.779451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.779451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.779451 (E_RNA) where: Base-Base interactions energy: -1626.437 where: short stacking energy: -736.035 Base-Backbone interact. energy: -4.338 local terms energy: -791.004904 where: bonds (distance) C4'-P energy: -147.320 bonds (distance) P-C4' energy: -159.483 flat angles C4'-P-C4' energy: -179.308 flat angles P-C4'-P energy: -114.092 tors. eta vs tors. theta energy: -190.802 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2554.178092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.178092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.378092 (E_RNA) where: Base-Base interactions energy: -1585.876 where: short stacking energy: -755.208 Base-Backbone interact. energy: -2.233 local terms energy: -802.268968 where: bonds (distance) C4'-P energy: -163.249 bonds (distance) P-C4' energy: -166.002 flat angles C4'-P-C4' energy: -171.004 flat angles P-C4'-P energy: -102.547 tors. eta vs tors. theta energy: -199.468 Dist. restrs. and SS energy: -163.800 (S_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: 9 Temperature: 1.050000 Total energy: -2278.120109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.120109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.320109 (E_RNA) where: Base-Base interactions energy: -1375.941 where: short stacking energy: -616.328 Base-Backbone interact. energy: -3.984 local terms energy: -779.394965 where: bonds (distance) C4'-P energy: -165.287 bonds (distance) P-C4' energy: -169.656 flat angles C4'-P-C4' energy: -175.697 flat angles P-C4'-P energy: -118.715 tors. eta vs tors. theta energy: -150.039 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -2253.615406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.615406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.615406 (E_RNA) where: Base-Base interactions energy: -1387.122 where: short stacking energy: -646.353 Base-Backbone interact. energy: -4.270 local terms energy: -709.223957 where: bonds (distance) C4'-P energy: -146.542 bonds (distance) P-C4' energy: -147.174 flat angles C4'-P-C4' energy: -153.480 flat angles P-C4'-P energy: -106.516 tors. eta vs tors. theta energy: -155.513 Dist. restrs. and SS energy: -153.000 (S_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: -2064.938446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.938446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.338446 (E_RNA) where: Base-Base interactions energy: -1262.062 where: short stacking energy: -587.949 Base-Backbone interact. energy: -1.099 local terms energy: -672.177660 where: bonds (distance) C4'-P energy: -148.561 bonds (distance) P-C4' energy: -126.054 flat angles C4'-P-C4' energy: -165.993 flat angles P-C4'-P energy: -94.250 tors. eta vs tors. theta energy: -137.319 Dist. restrs. and SS energy: -129.600 (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: 9 Temperature: 1.200000 Total energy: -1913.009602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.009602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.409602 (E_RNA) where: Base-Base interactions energy: -1126.362 where: short stacking energy: -502.349 Base-Backbone interact. energy: -1.157 local terms energy: -646.890913 where: bonds (distance) C4'-P energy: -142.405 bonds (distance) P-C4' energy: -150.695 flat angles C4'-P-C4' energy: -156.104 flat angles P-C4'-P energy: -99.240 tors. eta vs tors. theta energy: -98.447 Dist. restrs. and SS energy: -138.600 (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: 9 Temperature: 1.250000 Total energy: -1784.806080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.806080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.006080 (E_RNA) where: Base-Base interactions energy: -1056.445 where: short stacking energy: -521.448 Base-Backbone interact. energy: -3.676 local terms energy: -605.884987 where: bonds (distance) C4'-P energy: -135.378 bonds (distance) P-C4' energy: -135.955 flat angles C4'-P-C4' energy: -160.444 flat angles P-C4'-P energy: -85.622 tors. eta vs tors. theta energy: -88.486 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1518.167429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.167429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1401.167429 (E_RNA) where: Base-Base interactions energy: -892.690 where: short stacking energy: -428.501 Base-Backbone interact. energy: 0.879 local terms energy: -509.356025 where: bonds (distance) C4'-P energy: -122.765 bonds (distance) P-C4' energy: -125.593 flat angles C4'-P-C4' energy: -119.657 flat angles P-C4'-P energy: -67.604 tors. eta vs tors. theta energy: -73.736 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: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1303.605050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1303.605050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.005050 (E_RNA) where: Base-Base interactions energy: -730.614 where: short stacking energy: -363.091 Base-Backbone interact. energy: -2.381 local terms energy: -459.010057 where: bonds (distance) C4'-P energy: -134.952 bonds (distance) P-C4' energy: -114.980 flat angles C4'-P-C4' energy: -113.764 flat angles P-C4'-P energy: -66.647 tors. eta vs tors. theta energy: -28.667 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: 10 Temperature: 0.900000 Total energy: -2665.127918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.127918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.127918 (E_RNA) where: Base-Base interactions energy: -1676.608 where: short stacking energy: -790.459 Base-Backbone interact. energy: -3.390 local terms energy: -850.130140 where: bonds (distance) C4'-P energy: -166.104 bonds (distance) P-C4' energy: -170.676 flat angles C4'-P-C4' energy: -189.294 flat angles P-C4'-P energy: -120.359 tors. eta vs tors. theta energy: -203.696 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2566.552514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.552514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.152514 (E_RNA) where: Base-Base interactions energy: -1625.977 where: short stacking energy: -729.108 Base-Backbone interact. energy: -2.574 local terms energy: -806.601477 where: bonds (distance) C4'-P energy: -168.812 bonds (distance) P-C4' energy: -161.229 flat angles C4'-P-C4' energy: -181.748 flat angles P-C4'-P energy: -127.938 tors. eta vs tors. theta energy: -166.875 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2592.466126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.466126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.266126 (E_RNA) where: Base-Base interactions energy: -1635.403 where: short stacking energy: -753.809 Base-Backbone interact. energy: -1.437 local terms energy: -786.426923 where: bonds (distance) C4'-P energy: -151.023 bonds (distance) P-C4' energy: -156.526 flat angles C4'-P-C4' energy: -158.011 flat angles P-C4'-P energy: -119.509 tors. eta vs tors. theta energy: -201.359 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2248.483676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.483676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.683676 (E_RNA) where: Base-Base interactions energy: -1417.397 where: short stacking energy: -654.094 Base-Backbone interact. energy: 0.851 local terms energy: -713.137716 where: bonds (distance) C4'-P energy: -146.280 bonds (distance) P-C4' energy: -145.275 flat angles C4'-P-C4' energy: -161.845 flat angles P-C4'-P energy: -106.144 tors. eta vs tors. theta energy: -153.594 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2271.137796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.137796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.337796 (E_RNA) where: Base-Base interactions energy: -1400.667 where: short stacking energy: -666.367 Base-Backbone interact. energy: -0.630 local terms energy: -715.041328 where: bonds (distance) C4'-P energy: -157.773 bonds (distance) P-C4' energy: -145.517 flat angles C4'-P-C4' energy: -154.748 flat angles P-C4'-P energy: -107.259 tors. eta vs tors. theta energy: -149.745 Dist. restrs. and SS energy: -154.800 (S_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: 10 Temperature: 1.150000 Total energy: -2100.373399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.373399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.773399 (E_RNA) where: Base-Base interactions energy: -1307.911 where: short stacking energy: -609.712 Base-Backbone interact. energy: -1.622 local terms energy: -661.239877 where: bonds (distance) C4'-P energy: -130.436 bonds (distance) P-C4' energy: -146.373 flat angles C4'-P-C4' energy: -152.572 flat angles P-C4'-P energy: -95.626 tors. eta vs tors. theta energy: -136.234 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: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -2022.157280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.157280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.557280 (E_RNA) where: Base-Base interactions energy: -1243.121 where: short stacking energy: -549.727 Base-Backbone interact. energy: -1.607 local terms energy: -620.829949 where: bonds (distance) C4'-P energy: -108.320 bonds (distance) P-C4' energy: -150.598 flat angles C4'-P-C4' energy: -153.942 flat angles P-C4'-P energy: -91.168 tors. eta vs tors. theta energy: -116.802 Dist. restrs. and SS energy: -156.600 (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: 10 Temperature: 1.250000 Total energy: -1772.080397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.080397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.680397 (E_RNA) where: Base-Base interactions energy: -1071.521 where: short stacking energy: -515.311 Base-Backbone interact. energy: -2.088 local terms energy: -585.070525 where: bonds (distance) C4'-P energy: -110.472 bonds (distance) P-C4' energy: -137.409 flat angles C4'-P-C4' energy: -155.690 flat angles P-C4'-P energy: -80.160 tors. eta vs tors. theta energy: -101.339 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: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1425.466467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.466467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.666467 (E_RNA) where: Base-Base interactions energy: -779.352 where: short stacking energy: -368.293 Base-Backbone interact. energy: 2.983 local terms energy: -530.297125 where: bonds (distance) C4'-P energy: -124.250 bonds (distance) P-C4' energy: -152.840 flat angles C4'-P-C4' energy: -120.341 flat angles P-C4'-P energy: -87.923 tors. eta vs tors. theta energy: -44.943 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: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1217.691977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.691977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.691977 (E_RNA) where: Base-Base interactions energy: -637.253 where: short stacking energy: -325.080 Base-Backbone interact. energy: 2.831 local terms energy: -466.269559 where: bonds (distance) C4'-P energy: -125.124 bonds (distance) P-C4' energy: -142.474 flat angles C4'-P-C4' energy: -100.711 flat angles P-C4'-P energy: -69.010 tors. eta vs tors. theta energy: -28.950 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: 11 Temperature: 0.900000 Total energy: -2705.662150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.662150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.462150 (E_RNA) where: Base-Base interactions energy: -1719.429 where: short stacking energy: -837.024 Base-Backbone interact. energy: -2.783 local terms energy: -859.249708 where: bonds (distance) C4'-P energy: -166.178 bonds (distance) P-C4' energy: -158.775 flat angles C4'-P-C4' energy: -183.740 flat angles P-C4'-P energy: -124.515 tors. eta vs tors. theta energy: -226.042 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2611.716312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.716312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.316312 (E_RNA) where: Base-Base interactions energy: -1692.741 where: short stacking energy: -759.562 Base-Backbone interact. energy: -8.098 local terms energy: -779.476807 where: bonds (distance) C4'-P energy: -147.240 bonds (distance) P-C4' energy: -161.937 flat angles C4'-P-C4' energy: -165.925 flat angles P-C4'-P energy: -118.171 tors. eta vs tors. theta energy: -186.203 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2553.783912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.783912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.183912 (E_RNA) where: Base-Base interactions energy: -1628.327 where: short stacking energy: -731.097 Base-Backbone interact. energy: -2.592 local terms energy: -757.264970 where: bonds (distance) C4'-P energy: -146.565 bonds (distance) P-C4' energy: -143.943 flat angles C4'-P-C4' energy: -178.551 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -179.274 Dist. restrs. and SS energy: -165.600 (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: 11 Temperature: 1.050000 Total energy: -2230.604823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.604823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.204823 (E_RNA) where: Base-Base interactions energy: -1366.268 where: short stacking energy: -636.128 Base-Backbone interact. energy: -2.501 local terms energy: -739.436315 where: bonds (distance) C4'-P energy: -148.362 bonds (distance) P-C4' energy: -154.864 flat angles C4'-P-C4' energy: -169.818 flat angles P-C4'-P energy: -108.333 tors. eta vs tors. theta energy: -158.059 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2280.675678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.675678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.275678 (E_RNA) where: Base-Base interactions energy: -1391.056 where: short stacking energy: -628.089 Base-Backbone interact. energy: -3.881 local terms energy: -727.338595 where: bonds (distance) C4'-P energy: -136.093 bonds (distance) P-C4' energy: -163.699 flat angles C4'-P-C4' energy: -158.537 flat angles P-C4'-P energy: -114.516 tors. eta vs tors. theta energy: -154.492 Dist. restrs. and SS energy: -158.400 (S_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: 11 Temperature: 1.150000 Total energy: -2086.588298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.588298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.988298 (E_RNA) where: Base-Base interactions energy: -1268.034 where: short stacking energy: -591.160 Base-Backbone interact. energy: -1.570 local terms energy: -696.384696 where: bonds (distance) C4'-P energy: -134.252 bonds (distance) P-C4' energy: -145.746 flat angles C4'-P-C4' energy: -157.249 flat angles P-C4'-P energy: -99.311 tors. eta vs tors. theta energy: -159.827 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -2053.238170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.238170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.438170 (E_RNA) where: Base-Base interactions energy: -1287.927 where: short stacking energy: -594.866 Base-Backbone interact. energy: -0.771 local terms energy: -609.740077 where: bonds (distance) C4'-P energy: -122.701 bonds (distance) P-C4' energy: -128.959 flat angles C4'-P-C4' energy: -153.521 flat angles P-C4'-P energy: -82.512 tors. eta vs tors. theta energy: -122.048 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1771.168550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.168550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.768550 (E_RNA) where: Base-Base interactions energy: -1060.359 where: short stacking energy: -494.106 Base-Backbone interact. energy: -5.831 local terms energy: -582.578977 where: bonds (distance) C4'-P energy: -132.262 bonds (distance) P-C4' energy: -153.736 flat angles C4'-P-C4' energy: -133.656 flat angles P-C4'-P energy: -85.025 tors. eta vs tors. theta energy: -77.899 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1422.208435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1422.208435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.608435 (E_RNA) where: Base-Base interactions energy: -808.591 where: short stacking energy: -400.287 Base-Backbone interact. energy: 0.471 local terms energy: -493.488241 where: bonds (distance) C4'-P energy: -128.171 bonds (distance) P-C4' energy: -122.123 flat angles C4'-P-C4' energy: -130.150 flat angles P-C4'-P energy: -69.008 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1179.082228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.082228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.482228 (E_RNA) where: Base-Base interactions energy: -608.919 where: short stacking energy: -304.094 Base-Backbone interact. energy: 2.125 local terms energy: -451.688386 where: bonds (distance) C4'-P energy: -95.542 bonds (distance) P-C4' energy: -136.975 flat angles C4'-P-C4' energy: -139.139 flat angles P-C4'-P energy: -63.228 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2720.089919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.089919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.289919 (E_RNA) where: Base-Base interactions energy: -1733.940 where: short stacking energy: -816.778 Base-Backbone interact. energy: -3.999 local terms energy: -854.351105 where: bonds (distance) C4'-P energy: -158.273 bonds (distance) P-C4' energy: -176.135 flat angles C4'-P-C4' energy: -180.427 flat angles P-C4'-P energy: -122.063 tors. eta vs tors. theta energy: -217.454 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: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2647.409878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.409878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.009878 (E_RNA) where: Base-Base interactions energy: -1705.448 where: short stacking energy: -751.024 Base-Backbone interact. energy: -6.038 local terms energy: -804.523262 where: bonds (distance) C4'-P energy: -140.241 bonds (distance) P-C4' energy: -156.500 flat angles C4'-P-C4' energy: -182.098 flat angles P-C4'-P energy: -123.860 tors. eta vs tors. theta energy: -201.824 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2588.288921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.288921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.688921 (E_RNA) where: Base-Base interactions energy: -1599.649 where: short stacking energy: -716.917 Base-Backbone interact. energy: -2.325 local terms energy: -820.715240 where: bonds (distance) C4'-P energy: -159.054 bonds (distance) P-C4' energy: -162.169 flat angles C4'-P-C4' energy: -177.544 flat angles P-C4'-P energy: -128.139 tors. eta vs tors. theta energy: -193.809 Dist. restrs. and SS energy: -165.600 (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: 12 Temperature: 1.050000 Total energy: -2198.958913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.958913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.358913 (E_RNA) where: Base-Base interactions energy: -1322.649 where: short stacking energy: -675.681 Base-Backbone interact. energy: -3.523 local terms energy: -752.186987 where: bonds (distance) C4'-P energy: -143.182 bonds (distance) P-C4' energy: -145.727 flat angles C4'-P-C4' energy: -189.812 flat angles P-C4'-P energy: -101.847 tors. eta vs tors. theta energy: -171.619 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2291.509266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.509266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.509266 (E_RNA) where: Base-Base interactions energy: -1374.664 where: short stacking energy: -662.051 Base-Backbone interact. energy: -3.578 local terms energy: -760.267249 where: bonds (distance) C4'-P energy: -142.477 bonds (distance) P-C4' energy: -161.286 flat angles C4'-P-C4' energy: -181.756 flat angles P-C4'-P energy: -96.587 tors. eta vs tors. theta energy: -178.163 Dist. restrs. and SS energy: -153.000 (S_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: 12 Temperature: 1.150000 Total energy: -2108.943530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.943530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.343530 (E_RNA) where: Base-Base interactions energy: -1303.712 where: short stacking energy: -588.711 Base-Backbone interact. energy: 0.214 local terms energy: -675.844678 where: bonds (distance) C4'-P energy: -132.610 bonds (distance) P-C4' energy: -153.957 flat angles C4'-P-C4' energy: -166.021 flat angles P-C4'-P energy: -92.576 tors. eta vs tors. theta energy: -130.681 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: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -2070.807020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.807020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.207020 (E_RNA) where: Base-Base interactions energy: -1300.344 where: short stacking energy: -575.747 Base-Backbone interact. energy: -3.110 local terms energy: -601.752610 where: bonds (distance) C4'-P energy: -140.359 bonds (distance) P-C4' energy: -114.594 flat angles C4'-P-C4' energy: -153.050 flat angles P-C4'-P energy: -75.127 tors. eta vs tors. theta energy: -118.623 Dist. restrs. and SS energy: -165.600 (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: 12 Temperature: 1.250000 Total energy: -1787.534258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.534258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.334258 (E_RNA) where: Base-Base interactions energy: -1117.579 where: short stacking energy: -520.347 Base-Backbone interact. energy: -5.131 local terms energy: -549.624774 where: bonds (distance) C4'-P energy: -98.186 bonds (distance) P-C4' energy: -126.413 flat angles C4'-P-C4' energy: -147.000 flat angles P-C4'-P energy: -93.912 tors. eta vs tors. theta energy: -84.114 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: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1386.125511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1386.125511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.525511 (E_RNA) where: Base-Base interactions energy: -737.528 where: short stacking energy: -376.140 Base-Backbone interact. energy: -1.069 local terms energy: -526.928415 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -129.698 flat angles C4'-P-C4' energy: -128.048 flat angles P-C4'-P energy: -96.310 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1169.300400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1169.300400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.300400 (E_RNA) where: Base-Base interactions energy: -569.722 where: short stacking energy: -295.093 Base-Backbone interact. energy: 10.512 local terms energy: -493.089472 where: bonds (distance) C4'-P energy: -125.028 bonds (distance) P-C4' energy: -135.485 flat angles C4'-P-C4' energy: -121.370 flat angles P-C4'-P energy: -97.009 tors. eta vs tors. theta energy: -14.197 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: 13 Temperature: 0.900000 Total energy: -2701.472948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.472948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.072948 (E_RNA) where: Base-Base interactions energy: -1743.300 where: short stacking energy: -790.484 Base-Backbone interact. energy: -0.173 local terms energy: -835.600198 where: bonds (distance) C4'-P energy: -150.434 bonds (distance) P-C4' energy: -159.261 flat angles C4'-P-C4' energy: -197.031 flat angles P-C4'-P energy: -117.684 tors. eta vs tors. theta energy: -211.190 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: 2, replica: 2 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2671.998298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.998298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.198298 (E_RNA) where: Base-Base interactions energy: -1737.513 where: short stacking energy: -736.970 Base-Backbone interact. energy: -4.956 local terms energy: -801.728529 where: bonds (distance) C4'-P energy: -159.409 bonds (distance) P-C4' energy: -168.694 flat angles C4'-P-C4' energy: -166.666 flat angles P-C4'-P energy: -115.457 tors. eta vs tors. theta energy: -191.502 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: 4 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2578.876735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.876735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.876735 (E_RNA) where: Base-Base interactions energy: -1626.246 where: short stacking energy: -710.707 Base-Backbone interact. energy: -7.943 local terms energy: -773.687493 where: bonds (distance) C4'-P energy: -152.509 bonds (distance) P-C4' energy: -162.430 flat angles C4'-P-C4' energy: -171.030 flat angles P-C4'-P energy: -119.608 tors. eta vs tors. theta energy: -168.110 Dist. restrs. and SS energy: -171.000 (S_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: 13 Temperature: 1.050000 Total energy: -2342.215203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.215203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.415203 (E_RNA) where: Base-Base interactions energy: -1437.016 where: short stacking energy: -653.915 Base-Backbone interact. energy: -5.958 local terms energy: -735.441851 where: bonds (distance) C4'-P energy: -142.238 bonds (distance) P-C4' energy: -149.151 flat angles C4'-P-C4' energy: -172.237 flat angles P-C4'-P energy: -109.429 tors. eta vs tors. theta energy: -162.386 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2219.396360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.396360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.996360 (E_RNA) where: Base-Base interactions energy: -1402.152 where: short stacking energy: -650.493 Base-Backbone interact. energy: -1.269 local terms energy: -693.576016 where: bonds (distance) C4'-P energy: -143.727 bonds (distance) P-C4' energy: -156.898 flat angles C4'-P-C4' energy: -161.414 flat angles P-C4'-P energy: -94.835 tors. eta vs tors. theta energy: -136.702 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: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2200.775256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.775256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.375256 (E_RNA) where: Base-Base interactions energy: -1419.567 where: short stacking energy: -596.513 Base-Backbone interact. energy: 5.155 local terms energy: -654.963282 where: bonds (distance) C4'-P energy: -140.423 bonds (distance) P-C4' energy: -134.022 flat angles C4'-P-C4' energy: -152.828 flat angles P-C4'-P energy: -86.021 tors. eta vs tors. theta energy: -141.670 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -2081.897310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.897310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.497310 (E_RNA) where: Base-Base interactions energy: -1245.931 where: short stacking energy: -551.364 Base-Backbone interact. energy: -5.450 local terms energy: -672.116643 where: bonds (distance) C4'-P energy: -139.912 bonds (distance) P-C4' energy: -154.255 flat angles C4'-P-C4' energy: -146.991 flat angles P-C4'-P energy: -101.593 tors. eta vs tors. theta energy: -129.367 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1795.125285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.125285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.325285 (E_RNA) where: Base-Base interactions energy: -1095.688 where: short stacking energy: -541.821 Base-Backbone interact. energy: 0.369 local terms energy: -581.005961 where: bonds (distance) C4'-P energy: -129.270 bonds (distance) P-C4' energy: -145.948 flat angles C4'-P-C4' energy: -133.594 flat angles P-C4'-P energy: -75.285 tors. eta vs tors. theta energy: -96.909 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1437.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.445197 (E_RNA) where: Base-Base interactions energy: -820.132 where: short stacking energy: -408.097 Base-Backbone interact. energy: 1.411 local terms energy: -499.724121 where: bonds (distance) C4'-P energy: -99.651 bonds (distance) P-C4' energy: -137.888 flat angles C4'-P-C4' energy: -127.004 flat angles P-C4'-P energy: -79.716 tors. eta vs tors. theta energy: -55.466 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1142.877735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.877735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.277735 (E_RNA) where: Base-Base interactions energy: -568.487 where: short stacking energy: -309.148 Base-Backbone interact. energy: -4.772 local terms energy: -449.018205 where: bonds (distance) C4'-P energy: -123.022 bonds (distance) P-C4' energy: -136.418 flat angles C4'-P-C4' energy: -112.890 flat angles P-C4'-P energy: -82.345 tors. eta vs tors. theta energy: 5.657 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2798.991875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.991875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.191875 (E_RNA) where: Base-Base interactions energy: -1804.325 where: short stacking energy: -830.265 Base-Backbone interact. energy: -5.661 local terms energy: -861.205754 where: bonds (distance) C4'-P energy: -168.154 bonds (distance) P-C4' energy: -154.891 flat angles C4'-P-C4' energy: -187.313 flat angles P-C4'-P energy: -135.515 tors. eta vs tors. theta energy: -215.332 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: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2700.485144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.485144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.885144 (E_RNA) where: Base-Base interactions energy: -1763.986 where: short stacking energy: -758.533 Base-Backbone interact. energy: -4.111 local terms energy: -802.787728 where: bonds (distance) C4'-P energy: -161.405 bonds (distance) P-C4' energy: -157.581 flat angles C4'-P-C4' energy: -178.558 flat angles P-C4'-P energy: -121.235 tors. eta vs tors. theta energy: -184.009 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2595.255351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.255351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.455351 (E_RNA) where: Base-Base interactions energy: -1640.770 where: short stacking energy: -744.989 Base-Backbone interact. energy: -5.507 local terms energy: -776.178150 where: bonds (distance) C4'-P energy: -156.079 bonds (distance) P-C4' energy: -158.971 flat angles C4'-P-C4' energy: -167.719 flat angles P-C4'-P energy: -102.531 tors. eta vs tors. theta energy: -190.878 Dist. restrs. and SS energy: -172.800 (S_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: 14 Temperature: 1.050000 Total energy: -2414.540147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.540147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.940147 (E_RNA) where: Base-Base interactions energy: -1494.426 where: short stacking energy: -688.896 Base-Backbone interact. energy: -4.506 local terms energy: -759.008411 where: bonds (distance) C4'-P energy: -141.989 bonds (distance) P-C4' energy: -169.826 flat angles C4'-P-C4' energy: -155.842 flat angles P-C4'-P energy: -121.317 tors. eta vs tors. theta energy: -170.033 Dist. restrs. and SS energy: -156.600 (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: 14 Temperature: 1.100000 Total energy: -2262.994422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.994422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.994422 (E_RNA) where: Base-Base interactions energy: -1411.385 where: short stacking energy: -647.355 Base-Backbone interact. energy: -5.059 local terms energy: -711.550159 where: bonds (distance) C4'-P energy: -161.606 bonds (distance) P-C4' energy: -131.932 flat angles C4'-P-C4' energy: -156.199 flat angles P-C4'-P energy: -116.285 tors. eta vs tors. theta energy: -145.528 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2161.428074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.428074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.228074 (E_RNA) where: Base-Base interactions energy: -1309.537 where: short stacking energy: -599.412 Base-Backbone interact. energy: -5.343 local terms energy: -722.348530 where: bonds (distance) C4'-P energy: -140.306 bonds (distance) P-C4' energy: -147.338 flat angles C4'-P-C4' energy: -172.214 flat angles P-C4'-P energy: -103.974 tors. eta vs tors. theta energy: -158.517 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -2102.076379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.076379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.676379 (E_RNA) where: Base-Base interactions energy: -1272.061 where: short stacking energy: -595.805 Base-Backbone interact. energy: 0.262 local terms energy: -671.877711 where: bonds (distance) C4'-P energy: -112.089 bonds (distance) P-C4' energy: -154.837 flat angles C4'-P-C4' energy: -146.657 flat angles P-C4'-P energy: -109.113 tors. eta vs tors. theta energy: -149.182 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1807.396366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.396366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.596366 (E_RNA) where: Base-Base interactions energy: -1095.076 where: short stacking energy: -507.104 Base-Backbone interact. energy: -2.169 local terms energy: -591.351421 where: bonds (distance) C4'-P energy: -123.471 bonds (distance) P-C4' energy: -138.984 flat angles C4'-P-C4' energy: -145.644 flat angles P-C4'-P energy: -68.634 tors. eta vs tors. theta energy: -114.618 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1415.890207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.890207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.090207 (E_RNA) where: Base-Base interactions energy: -801.190 where: short stacking energy: -385.983 Base-Backbone interact. energy: -2.953 local terms energy: -492.946847 where: bonds (distance) C4'-P energy: -129.267 bonds (distance) P-C4' energy: -123.213 flat angles C4'-P-C4' energy: -126.614 flat angles P-C4'-P energy: -71.341 tors. eta vs tors. theta energy: -42.512 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1156.220898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.220898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.620898 (E_RNA) where: Base-Base interactions energy: -557.880 where: short stacking energy: -294.911 Base-Backbone interact. energy: 1.017 local terms energy: -478.758529 where: bonds (distance) C4'-P energy: -126.884 bonds (distance) P-C4' energy: -136.846 flat angles C4'-P-C4' energy: -141.665 flat angles P-C4'-P energy: -42.233 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2783.506966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.506966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.906966 (E_RNA) where: Base-Base interactions energy: -1765.884 where: short stacking energy: -815.041 Base-Backbone interact. energy: -3.931 local terms energy: -893.092531 where: bonds (distance) C4'-P energy: -176.531 bonds (distance) P-C4' energy: -173.671 flat angles C4'-P-C4' energy: -181.904 flat angles P-C4'-P energy: -122.943 tors. eta vs tors. theta energy: -238.044 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2707.082294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.082294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.882294 (E_RNA) where: Base-Base interactions energy: -1742.704 where: short stacking energy: -770.120 Base-Backbone interact. energy: -7.893 local terms energy: -823.285238 where: bonds (distance) C4'-P energy: -169.469 bonds (distance) P-C4' energy: -162.730 flat angles C4'-P-C4' energy: -174.875 flat angles P-C4'-P energy: -124.114 tors. eta vs tors. theta energy: -192.097 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2629.552248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.552248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.352248 (E_RNA) where: Base-Base interactions energy: -1616.249 where: short stacking energy: -742.681 Base-Backbone interact. energy: -8.723 local terms energy: -835.380297 where: bonds (distance) C4'-P energy: -170.968 bonds (distance) P-C4' energy: -164.280 flat angles C4'-P-C4' energy: -178.309 flat angles P-C4'-P energy: -130.970 tors. eta vs tors. theta energy: -190.854 Dist. restrs. and SS energy: -169.200 (S_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: 15 Temperature: 1.050000 Total energy: -2449.872435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.872435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.272435 (E_RNA) where: Base-Base interactions energy: -1507.550 where: short stacking energy: -697.812 Base-Backbone interact. energy: -3.277 local terms energy: -773.445568 where: bonds (distance) C4'-P energy: -158.485 bonds (distance) P-C4' energy: -156.741 flat angles C4'-P-C4' energy: -162.142 flat angles P-C4'-P energy: -120.354 tors. eta vs tors. theta energy: -175.724 Dist. restrs. and SS energy: -165.600 (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: 15 Temperature: 1.100000 Total energy: -2341.438824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.438824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.638824 (E_RNA) where: Base-Base interactions energy: -1514.196 where: short stacking energy: -648.727 Base-Backbone interact. energy: -5.177 local terms energy: -694.266428 where: bonds (distance) C4'-P energy: -117.271 bonds (distance) P-C4' energy: -155.312 flat angles C4'-P-C4' energy: -168.228 flat angles P-C4'-P energy: -113.349 tors. eta vs tors. theta energy: -140.107 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: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2177.476768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.476768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.676768 (E_RNA) where: Base-Base interactions energy: -1361.608 where: short stacking energy: -616.609 Base-Backbone interact. energy: -1.477 local terms energy: -695.591271 where: bonds (distance) C4'-P energy: -133.403 bonds (distance) P-C4' energy: -139.024 flat angles C4'-P-C4' energy: -164.423 flat angles P-C4'-P energy: -113.221 tors. eta vs tors. theta energy: -145.521 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: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -2037.904761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.904761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.704761 (E_RNA) where: Base-Base interactions energy: -1258.704 where: short stacking energy: -592.361 Base-Backbone interact. energy: 2.240 local terms energy: -621.240452 where: bonds (distance) C4'-P energy: -131.871 bonds (distance) P-C4' energy: -110.217 flat angles C4'-P-C4' energy: -148.182 flat angles P-C4'-P energy: -103.656 tors. eta vs tors. theta energy: -127.314 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1868.129710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.129710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.529710 (E_RNA) where: Base-Base interactions energy: -1173.558 where: short stacking energy: -545.173 Base-Backbone interact. energy: 1.474 local terms energy: -575.446377 where: bonds (distance) C4'-P energy: -120.859 bonds (distance) P-C4' energy: -124.424 flat angles C4'-P-C4' energy: -135.351 flat angles P-C4'-P energy: -71.310 tors. eta vs tors. theta energy: -123.503 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1447.727779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.727779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.327779 (E_RNA) where: Base-Base interactions energy: -804.829 where: short stacking energy: -408.586 Base-Backbone interact. energy: -1.602 local terms energy: -518.896651 where: bonds (distance) C4'-P energy: -93.893 bonds (distance) P-C4' energy: -151.052 flat angles C4'-P-C4' energy: -121.898 flat angles P-C4'-P energy: -95.405 tors. eta vs tors. theta energy: -56.649 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1115.102743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.102743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.302743 (E_RNA) where: Base-Base interactions energy: -527.822 where: short stacking energy: -273.204 Base-Backbone interact. energy: -2.826 local terms energy: -465.655333 where: bonds (distance) C4'-P energy: -137.143 bonds (distance) P-C4' energy: -138.213 flat angles C4'-P-C4' energy: -129.098 flat angles P-C4'-P energy: -53.717 tors. eta vs tors. theta energy: -7.485 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: 16 Temperature: 0.900000 Total energy: -2827.168067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.168067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.568067 (E_RNA) where: Base-Base interactions energy: -1809.541 where: short stacking energy: -820.870 Base-Backbone interact. energy: -6.029 local terms energy: -890.998123 where: bonds (distance) C4'-P energy: -171.398 bonds (distance) P-C4' energy: -173.401 flat angles C4'-P-C4' energy: -199.705 flat angles P-C4'-P energy: -116.035 tors. eta vs tors. theta energy: -230.459 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2722.326884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.326884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.926884 (E_RNA) where: Base-Base interactions energy: -1773.635 where: short stacking energy: -789.135 Base-Backbone interact. energy: -2.419 local terms energy: -805.873637 where: bonds (distance) C4'-P energy: -154.979 bonds (distance) P-C4' energy: -153.623 flat angles C4'-P-C4' energy: -179.882 flat angles P-C4'-P energy: -106.605 tors. eta vs tors. theta energy: -210.785 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2607.323811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.323811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.923811 (E_RNA) where: Base-Base interactions energy: -1657.010 where: short stacking energy: -768.674 Base-Backbone interact. energy: -2.697 local terms energy: -780.217607 where: bonds (distance) C4'-P energy: -155.502 bonds (distance) P-C4' energy: -156.851 flat angles C4'-P-C4' energy: -161.223 flat angles P-C4'-P energy: -106.717 tors. eta vs tors. theta energy: -199.924 Dist. restrs. and SS energy: -167.400 (S_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: 16 Temperature: 1.050000 Total energy: -2420.784990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.784990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.784990 (E_RNA) where: Base-Base interactions energy: -1482.613 where: short stacking energy: -702.562 Base-Backbone interact. energy: -2.649 local terms energy: -773.523495 where: bonds (distance) C4'-P energy: -144.606 bonds (distance) P-C4' energy: -135.690 flat angles C4'-P-C4' energy: -183.292 flat angles P-C4'-P energy: -121.743 tors. eta vs tors. theta energy: -188.192 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2346.053921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.053921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.253921 (E_RNA) where: Base-Base interactions energy: -1486.074 where: short stacking energy: -663.056 Base-Backbone interact. energy: -1.550 local terms energy: -730.629559 where: bonds (distance) C4'-P energy: -126.350 bonds (distance) P-C4' energy: -153.358 flat angles C4'-P-C4' energy: -158.545 flat angles P-C4'-P energy: -126.909 tors. eta vs tors. theta energy: -165.467 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: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2190.602876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.602876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.802876 (E_RNA) where: Base-Base interactions energy: -1364.449 where: short stacking energy: -616.293 Base-Backbone interact. energy: 0.780 local terms energy: -699.133590 where: bonds (distance) C4'-P energy: -128.729 bonds (distance) P-C4' energy: -148.827 flat angles C4'-P-C4' energy: -176.060 flat angles P-C4'-P energy: -95.227 tors. eta vs tors. theta energy: -150.290 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1961.814810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.814810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.014810 (E_RNA) where: Base-Base interactions energy: -1161.701 where: short stacking energy: -547.747 Base-Backbone interact. energy: -1.414 local terms energy: -634.899776 where: bonds (distance) C4'-P energy: -132.412 bonds (distance) P-C4' energy: -133.314 flat angles C4'-P-C4' energy: -148.929 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -122.821 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1876.953331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.953331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.953331 (E_RNA) where: Base-Base interactions energy: -1164.964 where: short stacking energy: -527.327 Base-Backbone interact. energy: -4.417 local terms energy: -590.572666 where: bonds (distance) C4'-P energy: -126.866 bonds (distance) P-C4' energy: -138.820 flat angles C4'-P-C4' energy: -132.413 flat angles P-C4'-P energy: -93.027 tors. eta vs tors. theta energy: -99.446 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: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1450.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.897925 (E_RNA) where: Base-Base interactions energy: -802.716 where: short stacking energy: -397.424 Base-Backbone interact. energy: -0.649 local terms energy: -526.532476 where: bonds (distance) C4'-P energy: -126.103 bonds (distance) P-C4' energy: -136.384 flat angles C4'-P-C4' energy: -129.994 flat angles P-C4'-P energy: -91.690 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1128.781316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.781316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.581316 (E_RNA) where: Base-Base interactions energy: -549.108 where: short stacking energy: -279.662 Base-Backbone interact. energy: 1.750 local terms energy: -466.223637 where: bonds (distance) C4'-P energy: -140.966 bonds (distance) P-C4' energy: -116.606 flat angles C4'-P-C4' energy: -96.980 flat angles P-C4'-P energy: -79.122 tors. eta vs tors. theta energy: -32.550 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: 17 Temperature: 0.900000 Total energy: -2842.663462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.663462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.063462 (E_RNA) where: Base-Base interactions energy: -1801.071 where: short stacking energy: -821.177 Base-Backbone interact. energy: -5.247 local terms energy: -906.745544 where: bonds (distance) C4'-P energy: -182.506 bonds (distance) P-C4' energy: -169.420 flat angles C4'-P-C4' energy: -197.769 flat angles P-C4'-P energy: -134.156 tors. eta vs tors. theta energy: -222.895 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2738.040502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.040502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.640502 (E_RNA) where: Base-Base interactions energy: -1769.287 where: short stacking energy: -801.571 Base-Backbone interact. energy: -4.174 local terms energy: -842.178815 where: bonds (distance) C4'-P energy: -166.580 bonds (distance) P-C4' energy: -149.258 flat angles C4'-P-C4' energy: -186.255 flat angles P-C4'-P energy: -128.138 tors. eta vs tors. theta energy: -211.947 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2599.743330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.743330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.543330 (E_RNA) where: Base-Base interactions energy: -1616.597 where: short stacking energy: -707.734 Base-Backbone interact. energy: -5.867 local terms energy: -808.079807 where: bonds (distance) C4'-P energy: -151.936 bonds (distance) P-C4' energy: -160.527 flat angles C4'-P-C4' energy: -176.836 flat angles P-C4'-P energy: -129.915 tors. eta vs tors. theta energy: -188.865 Dist. restrs. and SS energy: -169.200 (S_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: 17 Temperature: 1.050000 Total energy: -2452.585970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.585970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.985970 (E_RNA) where: Base-Base interactions energy: -1519.005 where: short stacking energy: -724.124 Base-Backbone interact. energy: 2.074 local terms energy: -770.054462 where: bonds (distance) C4'-P energy: -145.954 bonds (distance) P-C4' energy: -154.819 flat angles C4'-P-C4' energy: -150.530 flat angles P-C4'-P energy: -126.146 tors. eta vs tors. theta energy: -192.606 Dist. restrs. and SS energy: -165.600 (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: 17 Temperature: 1.100000 Total energy: -2412.722497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.722497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.722497 (E_RNA) where: Base-Base interactions energy: -1526.755 where: short stacking energy: -689.025 Base-Backbone interact. energy: -1.547 local terms energy: -758.420201 where: bonds (distance) C4'-P energy: -144.979 bonds (distance) P-C4' energy: -159.377 flat angles C4'-P-C4' energy: -175.838 flat angles P-C4'-P energy: -96.416 tors. eta vs tors. theta energy: -181.810 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: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2118.589203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.589203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.589203 (E_RNA) where: Base-Base interactions energy: -1316.952 where: short stacking energy: -629.946 Base-Backbone interact. energy: -6.499 local terms energy: -669.138828 where: bonds (distance) C4'-P energy: -127.713 bonds (distance) P-C4' energy: -140.311 flat angles C4'-P-C4' energy: -168.399 flat angles P-C4'-P energy: -83.707 tors. eta vs tors. theta energy: -149.009 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1946.314978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.314978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.514978 (E_RNA) where: Base-Base interactions energy: -1129.005 where: short stacking energy: -511.858 Base-Backbone interact. energy: -0.352 local terms energy: -653.157717 where: bonds (distance) C4'-P energy: -151.088 bonds (distance) P-C4' energy: -150.930 flat angles C4'-P-C4' energy: -157.690 flat angles P-C4'-P energy: -103.215 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1867.656514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.656514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.856514 (E_RNA) where: Base-Base interactions energy: -1125.648 where: short stacking energy: -529.293 Base-Backbone interact. energy: -0.253 local terms energy: -622.955444 where: bonds (distance) C4'-P energy: -140.588 bonds (distance) P-C4' energy: -142.380 flat angles C4'-P-C4' energy: -143.957 flat angles P-C4'-P energy: -87.019 tors. eta vs tors. theta energy: -109.013 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1451.815249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.815249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.015249 (E_RNA) where: Base-Base interactions energy: -764.935 where: short stacking energy: -372.063 Base-Backbone interact. energy: -1.695 local terms energy: -566.385721 where: bonds (distance) C4'-P energy: -142.812 bonds (distance) P-C4' energy: -142.988 flat angles C4'-P-C4' energy: -146.268 flat angles P-C4'-P energy: -86.461 tors. eta vs tors. theta energy: -47.858 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: 10, replica: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1112.399761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.399761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.399761 (E_RNA) where: Base-Base interactions energy: -556.245 where: short stacking energy: -295.971 Base-Backbone interact. energy: -0.316 local terms energy: -438.838799 where: bonds (distance) C4'-P energy: -98.909 bonds (distance) P-C4' energy: -147.506 flat angles C4'-P-C4' energy: -112.067 flat angles P-C4'-P energy: -62.685 tors. eta vs tors. theta energy: -17.672 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: 18 Temperature: 0.900000 Total energy: -2839.120940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.120940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.720940 (E_RNA) where: Base-Base interactions energy: -1799.539 where: short stacking energy: -804.852 Base-Backbone interact. energy: -5.364 local terms energy: -902.817192 where: bonds (distance) C4'-P energy: -178.872 bonds (distance) P-C4' energy: -167.704 flat angles C4'-P-C4' energy: -181.471 flat angles P-C4'-P energy: -142.129 tors. eta vs tors. theta energy: -232.640 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2709.564590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.564590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.764590 (E_RNA) where: Base-Base interactions energy: -1794.494 where: short stacking energy: -804.356 Base-Backbone interact. energy: -5.889 local terms energy: -781.381975 where: bonds (distance) C4'-P energy: -157.421 bonds (distance) P-C4' energy: -158.228 flat angles C4'-P-C4' energy: -164.222 flat angles P-C4'-P energy: -102.097 tors. eta vs tors. theta energy: -199.414 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: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2663.712814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.712814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.312814 (E_RNA) where: Base-Base interactions energy: -1722.711 where: short stacking energy: -767.130 Base-Backbone interact. energy: -3.870 local terms energy: -769.731314 where: bonds (distance) C4'-P energy: -156.328 bonds (distance) P-C4' energy: -139.816 flat angles C4'-P-C4' energy: -172.609 flat angles P-C4'-P energy: -110.550 tors. eta vs tors. theta energy: -190.428 Dist. restrs. and SS energy: -167.400 (S_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: 18 Temperature: 1.050000 Total energy: -2387.312181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.312181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.712181 (E_RNA) where: Base-Base interactions energy: -1436.529 where: short stacking energy: -703.404 Base-Backbone interact. energy: -5.002 local terms energy: -780.180541 where: bonds (distance) C4'-P energy: -142.072 bonds (distance) P-C4' energy: -146.667 flat angles C4'-P-C4' energy: -158.551 flat angles P-C4'-P energy: -134.064 tors. eta vs tors. theta energy: -198.826 Dist. restrs. and SS energy: -165.600 (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: 18 Temperature: 1.100000 Total energy: -2405.996566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.996566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.596566 (E_RNA) where: Base-Base interactions energy: -1535.522 where: short stacking energy: -689.573 Base-Backbone interact. energy: -4.159 local terms energy: -743.915122 where: bonds (distance) C4'-P energy: -136.370 bonds (distance) P-C4' energy: -150.721 flat angles C4'-P-C4' energy: -169.416 flat angles P-C4'-P energy: -114.481 tors. eta vs tors. theta energy: -172.927 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: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2143.644723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.644723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.044723 (E_RNA) where: Base-Base interactions energy: -1337.950 where: short stacking energy: -617.193 Base-Backbone interact. energy: -3.667 local terms energy: -681.427564 where: bonds (distance) C4'-P energy: -136.121 bonds (distance) P-C4' energy: -152.735 flat angles C4'-P-C4' energy: -158.034 flat angles P-C4'-P energy: -81.869 tors. eta vs tors. theta energy: -152.668 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1952.574160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.574160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.774160 (E_RNA) where: Base-Base interactions energy: -1198.992 where: short stacking energy: -533.385 Base-Backbone interact. energy: -2.381 local terms energy: -632.400719 where: bonds (distance) C4'-P energy: -134.337 bonds (distance) P-C4' energy: -146.022 flat angles C4'-P-C4' energy: -143.547 flat angles P-C4'-P energy: -90.244 tors. eta vs tors. theta energy: -118.251 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: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1752.454648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.454648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.654648 (E_RNA) where: Base-Base interactions energy: -1027.588 where: short stacking energy: -451.454 Base-Backbone interact. energy: 3.680 local terms energy: -564.746149 where: bonds (distance) C4'-P energy: -126.979 bonds (distance) P-C4' energy: -139.310 flat angles C4'-P-C4' energy: -144.314 flat angles P-C4'-P energy: -100.276 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: -163.800 (S_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: 18 Temperature: 1.300000 Total energy: -1434.064879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.064879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.264879 (E_RNA) where: Base-Base interactions energy: -771.165 where: short stacking energy: -406.600 Base-Backbone interact. energy: 0.281 local terms energy: -544.380697 where: bonds (distance) C4'-P energy: -136.367 bonds (distance) P-C4' energy: -128.403 flat angles C4'-P-C4' energy: -130.019 flat angles P-C4'-P energy: -87.471 tors. eta vs tors. theta energy: -62.121 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: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1166.078131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.078131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.478131 (E_RNA) where: Base-Base interactions energy: -561.225 where: short stacking energy: -287.527 Base-Backbone interact. energy: 3.023 local terms energy: -487.276092 where: bonds (distance) C4'-P energy: -129.868 bonds (distance) P-C4' energy: -140.767 flat angles C4'-P-C4' energy: -137.041 flat angles P-C4'-P energy: -65.396 tors. eta vs tors. theta energy: -14.205 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2832.385398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.385398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.585398 (E_RNA) where: Base-Base interactions energy: -1824.152 where: short stacking energy: -809.374 Base-Backbone interact. energy: -2.228 local terms energy: -869.204651 where: bonds (distance) C4'-P energy: -174.753 bonds (distance) P-C4' energy: -166.031 flat angles C4'-P-C4' energy: -185.133 flat angles P-C4'-P energy: -124.584 tors. eta vs tors. theta energy: -218.703 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2713.363792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.363792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.363792 (E_RNA) where: Base-Base interactions energy: -1779.597 where: short stacking energy: -786.941 Base-Backbone interact. energy: -5.868 local terms energy: -792.898796 where: bonds (distance) C4'-P energy: -145.482 bonds (distance) P-C4' energy: -165.391 flat angles C4'-P-C4' energy: -180.554 flat angles P-C4'-P energy: -107.746 tors. eta vs tors. theta energy: -193.726 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2682.485386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.485386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.085386 (E_RNA) where: Base-Base interactions energy: -1704.355 where: short stacking energy: -717.952 Base-Backbone interact. energy: -3.887 local terms energy: -806.843086 where: bonds (distance) C4'-P energy: -149.519 bonds (distance) P-C4' energy: -161.988 flat angles C4'-P-C4' energy: -196.319 flat angles P-C4'-P energy: -106.992 tors. eta vs tors. theta energy: -192.025 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2477.326815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.326815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.726815 (E_RNA) where: Base-Base interactions energy: -1573.543 where: short stacking energy: -679.896 Base-Backbone interact. energy: -2.130 local terms energy: -781.053278 where: bonds (distance) C4'-P energy: -152.652 bonds (distance) P-C4' energy: -163.536 flat angles C4'-P-C4' energy: -174.606 flat angles P-C4'-P energy: -107.033 tors. eta vs tors. theta energy: -183.226 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2374.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.697464 (E_RNA) where: Base-Base interactions energy: -1473.792 where: short stacking energy: -661.436 Base-Backbone interact. energy: 0.406 local terms energy: -735.311436 where: bonds (distance) C4'-P energy: -136.749 bonds (distance) P-C4' energy: -148.841 flat angles C4'-P-C4' energy: -174.077 flat angles P-C4'-P energy: -103.258 tors. eta vs tors. theta energy: -172.387 Dist. restrs. and SS energy: -165.600 (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: 19 Temperature: 1.150000 Total energy: -2128.534270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.534270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.734270 (E_RNA) where: Base-Base interactions energy: -1296.215 where: short stacking energy: -585.786 Base-Backbone interact. energy: 1.594 local terms energy: -715.113306 where: bonds (distance) C4'-P energy: -152.707 bonds (distance) P-C4' energy: -150.743 flat angles C4'-P-C4' energy: -166.402 flat angles P-C4'-P energy: -91.521 tors. eta vs tors. theta energy: -153.740 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1988.145458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.145458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.545458 (E_RNA) where: Base-Base interactions energy: -1218.234 where: short stacking energy: -566.621 Base-Backbone interact. energy: -0.011 local terms energy: -649.300218 where: bonds (distance) C4'-P energy: -143.485 bonds (distance) P-C4' energy: -145.277 flat angles C4'-P-C4' energy: -143.828 flat angles P-C4'-P energy: -83.193 tors. eta vs tors. theta energy: -133.518 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1781.519241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.519241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.119241 (E_RNA) where: Base-Base interactions energy: -1024.951 where: short stacking energy: -511.319 Base-Backbone interact. energy: 3.199 local terms energy: -601.367359 where: bonds (distance) C4'-P energy: -121.060 bonds (distance) P-C4' energy: -156.048 flat angles C4'-P-C4' energy: -136.421 flat angles P-C4'-P energy: -92.682 tors. eta vs tors. theta energy: -95.158 Dist. restrs. and SS energy: -158.400 (S_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: 19 Temperature: 1.300000 Total energy: -1482.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1361.558572 (E_RNA) where: Base-Base interactions energy: -827.905 where: short stacking energy: -377.487 Base-Backbone interact. energy: 0.910 local terms energy: -534.563885 where: bonds (distance) C4'-P energy: -126.095 bonds (distance) P-C4' energy: -131.731 flat angles C4'-P-C4' energy: -132.590 flat angles P-C4'-P energy: -94.662 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1176.763172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.763172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.763172 (E_RNA) where: Base-Base interactions energy: -600.156 where: short stacking energy: -336.568 Base-Backbone interact. energy: 8.851 local terms energy: -468.458406 where: bonds (distance) C4'-P energy: -127.418 bonds (distance) P-C4' energy: -137.172 flat angles C4'-P-C4' energy: -120.726 flat angles P-C4'-P energy: -68.910 tors. eta vs tors. theta energy: -14.233 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: 20 Temperature: 0.900000 Total energy: -2861.645849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2861.645849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.045849 (E_RNA) where: Base-Base interactions energy: -1847.812 where: short stacking energy: -842.229 Base-Backbone interact. energy: 4.573 local terms energy: -879.807343 where: bonds (distance) C4'-P energy: -157.344 bonds (distance) P-C4' energy: -160.491 flat angles C4'-P-C4' energy: -200.571 flat angles P-C4'-P energy: -128.044 tors. eta vs tors. theta energy: -233.358 Dist. restrs. and SS energy: -138.600 (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: 20 Temperature: 0.950000 Total energy: -2742.206654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.206654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.806654 (E_RNA) where: Base-Base interactions energy: -1751.842 where: short stacking energy: -778.866 Base-Backbone interact. energy: -8.145 local terms energy: -841.819630 where: bonds (distance) C4'-P energy: -162.511 bonds (distance) P-C4' energy: -171.357 flat angles C4'-P-C4' energy: -174.976 flat angles P-C4'-P energy: -133.191 tors. eta vs tors. theta energy: -199.785 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2691.507784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.507784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.707784 (E_RNA) where: Base-Base interactions energy: -1696.065 where: short stacking energy: -749.644 Base-Backbone interact. energy: -0.356 local terms energy: -822.287203 where: bonds (distance) C4'-P energy: -169.432 bonds (distance) P-C4' energy: -168.146 flat angles C4'-P-C4' energy: -187.651 flat angles P-C4'-P energy: -109.747 tors. eta vs tors. theta energy: -187.311 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2507.285282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.285282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.685282 (E_RNA) where: Base-Base interactions energy: -1602.239 where: short stacking energy: -710.676 Base-Backbone interact. energy: -0.915 local terms energy: -783.531757 where: bonds (distance) C4'-P energy: -141.273 bonds (distance) P-C4' energy: -164.399 flat angles C4'-P-C4' energy: -181.775 flat angles P-C4'-P energy: -107.416 tors. eta vs tors. theta energy: -188.669 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2410.509344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.509344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.509344 (E_RNA) where: Base-Base interactions energy: -1533.624 where: short stacking energy: -664.920 Base-Backbone interact. energy: -4.775 local terms energy: -710.110606 where: bonds (distance) C4'-P energy: -112.727 bonds (distance) P-C4' energy: -144.549 flat angles C4'-P-C4' energy: -166.712 flat angles P-C4'-P energy: -119.538 tors. eta vs tors. theta energy: -166.584 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2141.059253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.059253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.059253 (E_RNA) where: Base-Base interactions energy: -1326.658 where: short stacking energy: -604.686 Base-Backbone interact. energy: -1.023 local terms energy: -696.377913 where: bonds (distance) C4'-P energy: -130.996 bonds (distance) P-C4' energy: -153.466 flat angles C4'-P-C4' energy: -147.090 flat angles P-C4'-P energy: -113.736 tors. eta vs tors. theta energy: -151.090 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1931.174089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.174089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.974089 (E_RNA) where: Base-Base interactions energy: -1194.942 where: short stacking energy: -540.182 Base-Backbone interact. energy: -3.244 local terms energy: -617.787517 where: bonds (distance) C4'-P energy: -159.050 bonds (distance) P-C4' energy: -134.711 flat angles C4'-P-C4' energy: -130.899 flat angles P-C4'-P energy: -78.380 tors. eta vs tors. theta energy: -114.748 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: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1815.484040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.484040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.884040 (E_RNA) where: Base-Base interactions energy: -1048.649 where: short stacking energy: -485.988 Base-Backbone interact. energy: 2.436 local terms energy: -603.670383 where: bonds (distance) C4'-P energy: -123.152 bonds (distance) P-C4' energy: -155.390 flat angles C4'-P-C4' energy: -148.317 flat angles P-C4'-P energy: -75.027 tors. eta vs tors. theta energy: -101.784 Dist. restrs. and SS energy: -165.600 (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: 20 Temperature: 1.300000 Total energy: -1469.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1350.284548 (E_RNA) where: Base-Base interactions energy: -800.384 where: short stacking energy: -380.641 Base-Backbone interact. energy: -2.322 local terms energy: -547.578688 where: bonds (distance) C4'-P energy: -143.821 bonds (distance) P-C4' energy: -157.316 flat angles C4'-P-C4' energy: -144.056 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -29.745 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: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1136.717826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.717826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.517826 (E_RNA) where: Base-Base interactions energy: -573.256 where: short stacking energy: -293.484 Base-Backbone interact. energy: -1.922 local terms energy: -446.339964 where: bonds (distance) C4'-P energy: -114.690 bonds (distance) P-C4' energy: -124.937 flat angles C4'-P-C4' energy: -126.762 flat angles P-C4'-P energy: -60.149 tors. eta vs tors. theta energy: -19.801 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: 21 Temperature: 0.900000 Total energy: -2832.849427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2832.849427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.249427 (E_RNA) where: Base-Base interactions energy: -1829.421 where: short stacking energy: -840.861 Base-Backbone interact. energy: -2.016 local terms energy: -871.812094 where: bonds (distance) C4'-P energy: -159.051 bonds (distance) P-C4' energy: -160.584 flat angles C4'-P-C4' energy: -187.294 flat angles P-C4'-P energy: -135.800 tors. eta vs tors. theta energy: -229.084 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -2767.676490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.676490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.276490 (E_RNA) where: Base-Base interactions energy: -1752.714 where: short stacking energy: -776.131 Base-Backbone interact. energy: -5.001 local terms energy: -860.561429 where: bonds (distance) C4'-P energy: -165.762 bonds (distance) P-C4' energy: -191.759 flat angles C4'-P-C4' energy: -186.768 flat angles P-C4'-P energy: -126.100 tors. eta vs tors. theta energy: -190.172 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2737.593349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.593349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.593349 (E_RNA) where: Base-Base interactions energy: -1747.514 where: short stacking energy: -783.352 Base-Backbone interact. energy: -1.964 local terms energy: -817.115508 where: bonds (distance) C4'-P energy: -137.611 bonds (distance) P-C4' energy: -157.765 flat angles C4'-P-C4' energy: -180.481 flat angles P-C4'-P energy: -133.350 tors. eta vs tors. theta energy: -207.909 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2517.001193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.001193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.201193 (E_RNA) where: Base-Base interactions energy: -1612.855 where: short stacking energy: -704.834 Base-Backbone interact. energy: -4.043 local terms energy: -781.303379 where: bonds (distance) C4'-P energy: -163.734 bonds (distance) P-C4' energy: -143.072 flat angles C4'-P-C4' energy: -179.298 flat angles P-C4'-P energy: -115.266 tors. eta vs tors. theta energy: -179.934 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: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2397.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.484960 (E_RNA) where: Base-Base interactions energy: -1493.633 where: short stacking energy: -669.158 Base-Backbone interact. energy: -3.075 local terms energy: -736.777557 where: bonds (distance) C4'-P energy: -151.796 bonds (distance) P-C4' energy: -157.925 flat angles C4'-P-C4' energy: -166.750 flat angles P-C4'-P energy: -98.418 tors. eta vs tors. theta energy: -161.888 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2158.985676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.985676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.985676 (E_RNA) where: Base-Base interactions energy: -1347.572 where: short stacking energy: -631.657 Base-Backbone interact. energy: -2.417 local terms energy: -691.996404 where: bonds (distance) C4'-P energy: -145.532 bonds (distance) P-C4' energy: -144.891 flat angles C4'-P-C4' energy: -154.061 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -152.692 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1970.805203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.805203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.205203 (E_RNA) where: Base-Base interactions energy: -1190.576 where: short stacking energy: -547.964 Base-Backbone interact. energy: 0.151 local terms energy: -659.780345 where: bonds (distance) C4'-P energy: -146.677 bonds (distance) P-C4' energy: -151.084 flat angles C4'-P-C4' energy: -143.116 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -116.208 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1820.765968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.765968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.365968 (E_RNA) where: Base-Base interactions energy: -1038.763 where: short stacking energy: -478.545 Base-Backbone interact. energy: -2.961 local terms energy: -611.641721 where: bonds (distance) C4'-P energy: -143.492 bonds (distance) P-C4' energy: -146.381 flat angles C4'-P-C4' energy: -133.153 flat angles P-C4'-P energy: -91.322 tors. eta vs tors. theta energy: -97.293 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1465.904920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.904920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.104920 (E_RNA) where: Base-Base interactions energy: -821.876 where: short stacking energy: -379.612 Base-Backbone interact. energy: 3.787 local terms energy: -511.015319 where: bonds (distance) C4'-P energy: -132.254 bonds (distance) P-C4' energy: -133.054 flat angles C4'-P-C4' energy: -120.232 flat angles P-C4'-P energy: -64.434 tors. eta vs tors. theta energy: -61.042 Dist. restrs. and SS energy: -136.800 (S_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: 21 Temperature: 1.350000 Total energy: -1156.069478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.069478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.469478 (E_RNA) where: Base-Base interactions energy: -575.406 where: short stacking energy: -311.057 Base-Backbone interact. energy: -1.253 local terms energy: -458.810852 where: bonds (distance) C4'-P energy: -118.332 bonds (distance) P-C4' energy: -129.460 flat angles C4'-P-C4' energy: -119.074 flat angles P-C4'-P energy: -63.117 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2847.307526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.307526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.307526 (E_RNA) where: Base-Base interactions energy: -1846.054 where: short stacking energy: -838.005 Base-Backbone interact. energy: -4.931 local terms energy: -870.322991 where: bonds (distance) C4'-P energy: -172.879 bonds (distance) P-C4' energy: -154.615 flat angles C4'-P-C4' energy: -182.979 flat angles P-C4'-P energy: -126.451 tors. eta vs tors. theta energy: -233.399 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2769.063644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.063644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.663644 (E_RNA) where: Base-Base interactions energy: -1797.673 where: short stacking energy: -805.839 Base-Backbone interact. energy: -0.480 local terms energy: -821.510487 where: bonds (distance) C4'-P energy: -145.201 bonds (distance) P-C4' energy: -171.774 flat angles C4'-P-C4' energy: -177.517 flat angles P-C4'-P energy: -126.742 tors. eta vs tors. theta energy: -200.277 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2711.335120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.335120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.535120 (E_RNA) where: Base-Base interactions energy: -1742.231 where: short stacking energy: -762.526 Base-Backbone interact. energy: -1.137 local terms energy: -795.167472 where: bonds (distance) C4'-P energy: -158.560 bonds (distance) P-C4' energy: -154.422 flat angles C4'-P-C4' energy: -173.782 flat angles P-C4'-P energy: -103.640 tors. eta vs tors. theta energy: -204.765 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2517.717891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.717891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.317891 (E_RNA) where: Base-Base interactions energy: -1627.861 where: short stacking energy: -712.392 Base-Backbone interact. energy: -5.320 local terms energy: -762.137595 where: bonds (distance) C4'-P energy: -152.208 bonds (distance) P-C4' energy: -161.184 flat angles C4'-P-C4' energy: -164.587 flat angles P-C4'-P energy: -113.033 tors. eta vs tors. theta energy: -171.125 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2429.728846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.728846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.528846 (E_RNA) where: Base-Base interactions energy: -1521.682 where: short stacking energy: -688.617 Base-Backbone interact. energy: -3.536 local terms energy: -744.310366 where: bonds (distance) C4'-P energy: -145.238 bonds (distance) P-C4' energy: -160.581 flat angles C4'-P-C4' energy: -173.998 flat angles P-C4'-P energy: -103.031 tors. eta vs tors. theta energy: -161.462 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2218.065819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.065819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.865819 (E_RNA) where: Base-Base interactions energy: -1373.819 where: short stacking energy: -662.293 Base-Backbone interact. energy: -0.834 local terms energy: -728.213042 where: bonds (distance) C4'-P energy: -150.973 bonds (distance) P-C4' energy: -150.397 flat angles C4'-P-C4' energy: -150.605 flat angles P-C4'-P energy: -107.255 tors. eta vs tors. theta energy: -168.983 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: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1969.154975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.154975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.754975 (E_RNA) where: Base-Base interactions energy: -1181.464 where: short stacking energy: -551.884 Base-Backbone interact. energy: -1.346 local terms energy: -663.944991 where: bonds (distance) C4'-P energy: -141.285 bonds (distance) P-C4' energy: -142.388 flat angles C4'-P-C4' energy: -157.645 flat angles P-C4'-P energy: -109.048 tors. eta vs tors. theta energy: -113.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1828.841139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.841139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.641139 (E_RNA) where: Base-Base interactions energy: -1053.524 where: short stacking energy: -484.710 Base-Backbone interact. energy: 2.071 local terms energy: -608.188006 where: bonds (distance) C4'-P energy: -132.135 bonds (distance) P-C4' energy: -137.329 flat angles C4'-P-C4' energy: -137.366 flat angles P-C4'-P energy: -103.986 tors. eta vs tors. theta energy: -97.372 Dist. restrs. and SS energy: -169.200 (S_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: 22 Temperature: 1.300000 Total energy: -1480.619993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.619993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1331.219993 (E_RNA) where: Base-Base interactions energy: -812.967 where: short stacking energy: -390.979 Base-Backbone interact. energy: 2.665 local terms energy: -520.918097 where: bonds (distance) C4'-P energy: -119.559 bonds (distance) P-C4' energy: -138.360 flat angles C4'-P-C4' energy: -139.060 flat angles P-C4'-P energy: -82.952 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1186.997354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.997354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.397354 (E_RNA) where: Base-Base interactions energy: -579.021 where: short stacking energy: -293.547 Base-Backbone interact. energy: -3.091 local terms energy: -484.285448 where: bonds (distance) C4'-P energy: -136.434 bonds (distance) P-C4' energy: -126.550 flat angles C4'-P-C4' energy: -132.866 flat angles P-C4'-P energy: -61.218 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2842.369634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2842.369634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.169634 (E_RNA) where: Base-Base interactions energy: -1847.700 where: short stacking energy: -830.887 Base-Backbone interact. energy: -5.164 local terms energy: -865.305530 where: bonds (distance) C4'-P energy: -152.153 bonds (distance) P-C4' energy: -168.582 flat angles C4'-P-C4' energy: -184.812 flat angles P-C4'-P energy: -129.953 tors. eta vs tors. theta energy: -229.805 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2778.369353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.369353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.169353 (E_RNA) where: Base-Base interactions energy: -1799.143 where: short stacking energy: -807.624 Base-Backbone interact. energy: -4.874 local terms energy: -823.152749 where: bonds (distance) C4'-P energy: -153.349 bonds (distance) P-C4' energy: -152.355 flat angles C4'-P-C4' energy: -170.887 flat angles P-C4'-P energy: -132.645 tors. eta vs tors. theta energy: -213.917 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2733.987003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.987003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.587003 (E_RNA) where: Base-Base interactions energy: -1727.009 where: short stacking energy: -780.601 Base-Backbone interact. energy: -4.016 local terms energy: -835.561170 where: bonds (distance) C4'-P energy: -148.337 bonds (distance) P-C4' energy: -172.608 flat angles C4'-P-C4' energy: -181.195 flat angles P-C4'-P energy: -123.063 tors. eta vs tors. theta energy: -210.359 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2550.778213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.778213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.178213 (E_RNA) where: Base-Base interactions energy: -1658.521 where: short stacking energy: -692.898 Base-Backbone interact. energy: -3.095 local terms energy: -768.562570 where: bonds (distance) C4'-P energy: -155.667 bonds (distance) P-C4' energy: -168.352 flat angles C4'-P-C4' energy: -161.273 flat angles P-C4'-P energy: -109.260 tors. eta vs tors. theta energy: -174.011 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2446.799011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.799011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.599011 (E_RNA) where: Base-Base interactions energy: -1568.929 where: short stacking energy: -725.537 Base-Backbone interact. energy: -2.012 local terms energy: -715.657596 where: bonds (distance) C4'-P energy: -130.393 bonds (distance) P-C4' energy: -144.508 flat angles C4'-P-C4' energy: -177.526 flat angles P-C4'-P energy: -88.550 tors. eta vs tors. theta energy: -174.680 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -2212.629944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.629944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.029944 (E_RNA) where: Base-Base interactions energy: -1410.127 where: short stacking energy: -627.195 Base-Backbone interact. energy: 1.965 local terms energy: -683.867741 where: bonds (distance) C4'-P energy: -142.306 bonds (distance) P-C4' energy: -153.230 flat angles C4'-P-C4' energy: -154.118 flat angles P-C4'-P energy: -87.440 tors. eta vs tors. theta energy: -146.773 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2049.108035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.108035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.108035 (E_RNA) where: Base-Base interactions energy: -1244.333 where: short stacking energy: -553.948 Base-Backbone interact. energy: -2.418 local terms energy: -685.357332 where: bonds (distance) C4'-P energy: -150.398 bonds (distance) P-C4' energy: -143.690 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -99.743 tors. eta vs tors. theta energy: -130.577 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: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1927.742025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.742025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.942025 (E_RNA) where: Base-Base interactions energy: -1163.694 where: short stacking energy: -577.040 Base-Backbone interact. energy: 4.219 local terms energy: -586.467718 where: bonds (distance) C4'-P energy: -105.308 bonds (distance) P-C4' energy: -131.035 flat angles C4'-P-C4' energy: -141.988 flat angles P-C4'-P energy: -92.027 tors. eta vs tors. theta energy: -116.110 Dist. restrs. and SS energy: -181.800 (S_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: 23 Temperature: 1.300000 Total energy: -1569.300530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.300530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1414.500530 (E_RNA) where: Base-Base interactions energy: -893.721 where: short stacking energy: -403.509 Base-Backbone interact. energy: 8.868 local terms energy: -529.647473 where: bonds (distance) C4'-P energy: -123.554 bonds (distance) P-C4' energy: -139.994 flat angles C4'-P-C4' energy: -150.985 flat angles P-C4'-P energy: -67.561 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1166.116723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.116723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.516723 (E_RNA) where: Base-Base interactions energy: -578.812 where: short stacking energy: -300.705 Base-Backbone interact. energy: 0.245 local terms energy: -466.948847 where: bonds (distance) C4'-P energy: -118.917 bonds (distance) P-C4' energy: -127.678 flat angles C4'-P-C4' energy: -123.440 flat angles P-C4'-P energy: -75.262 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2902.183341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.183341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.783341 (E_RNA) where: Base-Base interactions energy: -1894.658 where: short stacking energy: -849.866 Base-Backbone interact. energy: -2.682 local terms energy: -882.443609 where: bonds (distance) C4'-P energy: -159.220 bonds (distance) P-C4' energy: -150.921 flat angles C4'-P-C4' energy: -186.545 flat angles P-C4'-P energy: -148.809 tors. eta vs tors. theta energy: -236.949 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: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2769.162834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.162834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.562834 (E_RNA) where: Base-Base interactions energy: -1764.136 where: short stacking energy: -778.964 Base-Backbone interact. energy: -6.798 local terms energy: -850.629034 where: bonds (distance) C4'-P energy: -166.834 bonds (distance) P-C4' energy: -179.471 flat angles C4'-P-C4' energy: -186.075 flat angles P-C4'-P energy: -118.574 tors. eta vs tors. theta energy: -199.675 Dist. restrs. and SS energy: -147.600 (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: 24 Temperature: 1.000000 Total energy: -2742.165946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.165946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.765946 (E_RNA) where: Base-Base interactions energy: -1744.383 where: short stacking energy: -764.381 Base-Backbone interact. energy: -5.449 local terms energy: -824.934542 where: bonds (distance) C4'-P energy: -148.999 bonds (distance) P-C4' energy: -166.840 flat angles C4'-P-C4' energy: -182.321 flat angles P-C4'-P energy: -119.738 tors. eta vs tors. theta energy: -207.036 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -2571.485645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.485645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.685645 (E_RNA) where: Base-Base interactions energy: -1678.455 where: short stacking energy: -766.200 Base-Backbone interact. energy: -6.434 local terms energy: -767.796689 where: bonds (distance) C4'-P energy: -146.392 bonds (distance) P-C4' energy: -153.147 flat angles C4'-P-C4' energy: -173.832 flat angles P-C4'-P energy: -118.458 tors. eta vs tors. theta energy: -175.967 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: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2433.056063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.056063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.456063 (E_RNA) where: Base-Base interactions energy: -1534.645 where: short stacking energy: -713.224 Base-Backbone interact. energy: -3.840 local terms energy: -737.971516 where: bonds (distance) C4'-P energy: -146.799 bonds (distance) P-C4' energy: -149.565 flat angles C4'-P-C4' energy: -152.886 flat angles P-C4'-P energy: -111.646 tors. eta vs tors. theta energy: -177.074 Dist. restrs. and SS energy: -156.600 (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: 24 Temperature: 1.150000 Total energy: -2210.167641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.167641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.567641 (E_RNA) where: Base-Base interactions energy: -1397.085 where: short stacking energy: -642.066 Base-Backbone interact. energy: 0.652 local terms energy: -693.135119 where: bonds (distance) C4'-P energy: -163.420 bonds (distance) P-C4' energy: -139.130 flat angles C4'-P-C4' energy: -155.185 flat angles P-C4'-P energy: -86.806 tors. eta vs tors. theta energy: -148.595 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2058.398195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.398195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.198195 (E_RNA) where: Base-Base interactions energy: -1215.667 where: short stacking energy: -548.912 Base-Backbone interact. energy: 6.569 local terms energy: -662.100102 where: bonds (distance) C4'-P energy: -143.272 bonds (distance) P-C4' energy: -137.938 flat angles C4'-P-C4' energy: -142.772 flat angles P-C4'-P energy: -103.494 tors. eta vs tors. theta energy: -134.624 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1962.026641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.026641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.626641 (E_RNA) where: Base-Base interactions energy: -1220.468 where: short stacking energy: -554.759 Base-Backbone interact. energy: 4.473 local terms energy: -623.632160 where: bonds (distance) C4'-P energy: -141.321 bonds (distance) P-C4' energy: -122.034 flat angles C4'-P-C4' energy: -139.235 flat angles P-C4'-P energy: -96.883 tors. eta vs tors. theta energy: -124.159 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1625.807312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.807312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.407312 (E_RNA) where: Base-Base interactions energy: -911.060 where: short stacking energy: -389.559 Base-Backbone interact. energy: 0.463 local terms energy: -565.809622 where: bonds (distance) C4'-P energy: -142.353 bonds (distance) P-C4' energy: -129.358 flat angles C4'-P-C4' energy: -147.541 flat angles P-C4'-P energy: -86.206 tors. eta vs tors. theta energy: -60.352 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1172.845368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.845368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.245368 (E_RNA) where: Base-Base interactions energy: -575.136 where: short stacking energy: -315.233 Base-Backbone interact. energy: -0.040 local terms energy: -477.069229 where: bonds (distance) C4'-P energy: -114.691 bonds (distance) P-C4' energy: -134.042 flat angles C4'-P-C4' energy: -125.729 flat angles P-C4'-P energy: -65.346 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2889.501442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2889.501442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.101442 (E_RNA) where: Base-Base interactions energy: -1892.339 where: short stacking energy: -831.226 Base-Backbone interact. energy: -0.856 local terms energy: -873.907062 where: bonds (distance) C4'-P energy: -150.716 bonds (distance) P-C4' energy: -177.728 flat angles C4'-P-C4' energy: -186.934 flat angles P-C4'-P energy: -136.102 tors. eta vs tors. theta energy: -222.426 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2775.796761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.796761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.396761 (E_RNA) where: Base-Base interactions energy: -1827.285 where: short stacking energy: -762.229 Base-Backbone interact. energy: -3.154 local terms energy: -795.957825 where: bonds (distance) C4'-P energy: -149.109 bonds (distance) P-C4' energy: -161.614 flat angles C4'-P-C4' energy: -177.603 flat angles P-C4'-P energy: -118.201 tors. eta vs tors. theta energy: -189.431 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2756.376208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.376208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.576208 (E_RNA) where: Base-Base interactions energy: -1770.823 where: short stacking energy: -766.465 Base-Backbone interact. energy: -3.336 local terms energy: -809.416947 where: bonds (distance) C4'-P energy: -154.559 bonds (distance) P-C4' energy: -145.728 flat angles C4'-P-C4' energy: -186.424 flat angles P-C4'-P energy: -114.906 tors. eta vs tors. theta energy: -207.799 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2546.315342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.315342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.715342 (E_RNA) where: Base-Base interactions energy: -1689.497 where: short stacking energy: -737.138 Base-Backbone interact. energy: 1.336 local terms energy: -737.554020 where: bonds (distance) C4'-P energy: -141.979 bonds (distance) P-C4' energy: -153.245 flat angles C4'-P-C4' energy: -164.523 flat angles P-C4'-P energy: -95.482 tors. eta vs tors. theta energy: -182.325 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2457.950271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.950271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.550271 (E_RNA) where: Base-Base interactions energy: -1552.400 where: short stacking energy: -692.238 Base-Backbone interact. energy: -1.997 local terms energy: -736.153390 where: bonds (distance) C4'-P energy: -138.380 bonds (distance) P-C4' energy: -147.035 flat angles C4'-P-C4' energy: -156.704 flat angles P-C4'-P energy: -107.301 tors. eta vs tors. theta energy: -186.733 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2162.581234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.581234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.781234 (E_RNA) where: Base-Base interactions energy: -1362.363 where: short stacking energy: -585.048 Base-Backbone interact. energy: -1.880 local terms energy: -679.537391 where: bonds (distance) C4'-P energy: -145.562 bonds (distance) P-C4' energy: -144.453 flat angles C4'-P-C4' energy: -144.978 flat angles P-C4'-P energy: -109.882 tors. eta vs tors. theta energy: -134.662 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: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -2085.049670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.049670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.449670 (E_RNA) where: Base-Base interactions energy: -1241.834 where: short stacking energy: -565.392 Base-Backbone interact. energy: -2.671 local terms energy: -656.944431 where: bonds (distance) C4'-P energy: -155.724 bonds (distance) P-C4' energy: -150.940 flat angles C4'-P-C4' energy: -149.820 flat angles P-C4'-P energy: -82.654 tors. eta vs tors. theta energy: -117.806 Dist. restrs. and SS energy: -183.600 (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: 25 Temperature: 1.250000 Total energy: -1974.094523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.094523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.494523 (E_RNA) where: Base-Base interactions energy: -1237.936 where: short stacking energy: -578.418 Base-Backbone interact. energy: 1.821 local terms energy: -617.379898 where: bonds (distance) C4'-P energy: -108.033 bonds (distance) P-C4' energy: -131.341 flat angles C4'-P-C4' energy: -139.845 flat angles P-C4'-P energy: -93.882 tors. eta vs tors. theta energy: -144.279 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1686.180044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.180044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.980044 (E_RNA) where: Base-Base interactions energy: -986.021 where: short stacking energy: -463.085 Base-Backbone interact. energy: 3.679 local terms energy: -543.638198 where: bonds (distance) C4'-P energy: -136.630 bonds (distance) P-C4' energy: -127.310 flat angles C4'-P-C4' energy: -123.374 flat angles P-C4'-P energy: -59.752 tors. eta vs tors. theta energy: -96.572 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1143.982116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.982116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.582116 (E_RNA) where: Base-Base interactions energy: -584.669 where: short stacking energy: -299.023 Base-Backbone interact. energy: -0.147 local terms energy: -436.765747 where: bonds (distance) C4'-P energy: -109.489 bonds (distance) P-C4' energy: -135.744 flat angles C4'-P-C4' energy: -109.129 flat angles P-C4'-P energy: -68.976 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2903.600545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.600545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.400545 (E_RNA) where: Base-Base interactions energy: -1919.472 where: short stacking energy: -847.050 Base-Backbone interact. energy: -5.814 local terms energy: -854.114843 where: bonds (distance) C4'-P energy: -150.862 bonds (distance) P-C4' energy: -171.646 flat angles C4'-P-C4' energy: -191.734 flat angles P-C4'-P energy: -115.495 tors. eta vs tors. theta energy: -224.378 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2793.800130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.800130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.200130 (E_RNA) where: Base-Base interactions energy: -1795.396 where: short stacking energy: -778.756 Base-Backbone interact. energy: -3.810 local terms energy: -837.993850 where: bonds (distance) C4'-P energy: -151.607 bonds (distance) P-C4' energy: -168.766 flat angles C4'-P-C4' energy: -195.314 flat angles P-C4'-P energy: -118.921 tors. eta vs tors. theta energy: -203.385 Dist. restrs. and SS energy: -156.600 (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: 26 Temperature: 1.000000 Total energy: -2705.161804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.161804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.361804 (E_RNA) where: Base-Base interactions energy: -1716.543 where: short stacking energy: -753.209 Base-Backbone interact. energy: -5.141 local terms energy: -810.677697 where: bonds (distance) C4'-P energy: -139.219 bonds (distance) P-C4' energy: -167.998 flat angles C4'-P-C4' energy: -174.854 flat angles P-C4'-P energy: -118.994 tors. eta vs tors. theta energy: -209.613 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -2586.660978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.660978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.060978 (E_RNA) where: Base-Base interactions energy: -1670.097 where: short stacking energy: -715.146 Base-Backbone interact. energy: -4.840 local terms energy: -791.123333 where: bonds (distance) C4'-P energy: -147.040 bonds (distance) P-C4' energy: -159.853 flat angles C4'-P-C4' energy: -181.807 flat angles P-C4'-P energy: -105.031 tors. eta vs tors. theta energy: -197.393 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2445.908567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.908567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.908567 (E_RNA) where: Base-Base interactions energy: -1549.989 where: short stacking energy: -694.823 Base-Backbone interact. energy: -1.124 local terms energy: -732.794985 where: bonds (distance) C4'-P energy: -148.434 bonds (distance) P-C4' energy: -147.388 flat angles C4'-P-C4' energy: -166.810 flat angles P-C4'-P energy: -99.679 tors. eta vs tors. theta energy: -170.483 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2250.704450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.704450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.304450 (E_RNA) where: Base-Base interactions energy: -1422.177 where: short stacking energy: -618.958 Base-Backbone interact. energy: -5.076 local terms energy: -701.050762 where: bonds (distance) C4'-P energy: -146.644 bonds (distance) P-C4' energy: -137.502 flat angles C4'-P-C4' energy: -160.657 flat angles P-C4'-P energy: -99.821 tors. eta vs tors. theta energy: -156.427 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2145.731614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.731614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.131614 (E_RNA) where: Base-Base interactions energy: -1302.015 where: short stacking energy: -603.565 Base-Backbone interact. energy: 2.935 local terms energy: -672.051452 where: bonds (distance) C4'-P energy: -145.156 bonds (distance) P-C4' energy: -156.077 flat angles C4'-P-C4' energy: -150.548 flat angles P-C4'-P energy: -88.004 tors. eta vs tors. theta energy: -132.267 Dist. restrs. and SS energy: -174.600 (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: 26 Temperature: 1.250000 Total energy: -2048.909370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.909370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.109370 (E_RNA) where: Base-Base interactions energy: -1260.855 where: short stacking energy: -571.921 Base-Backbone interact. energy: -1.251 local terms energy: -668.003071 where: bonds (distance) C4'-P energy: -129.705 bonds (distance) P-C4' energy: -158.509 flat angles C4'-P-C4' energy: -158.909 flat angles P-C4'-P energy: -89.507 tors. eta vs tors. theta energy: -131.373 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1710.941790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.941790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.541790 (E_RNA) where: Base-Base interactions energy: -956.342 where: short stacking energy: -464.292 Base-Backbone interact. energy: 1.428 local terms energy: -579.627587 where: bonds (distance) C4'-P energy: -125.200 bonds (distance) P-C4' energy: -124.273 flat angles C4'-P-C4' energy: -138.048 flat angles P-C4'-P energy: -97.575 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1110.812597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.812597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.612597 (E_RNA) where: Base-Base interactions energy: -533.274 where: short stacking energy: -283.674 Base-Backbone interact. energy: 2.627 local terms energy: -464.964936 where: bonds (distance) C4'-P energy: -120.241 bonds (distance) P-C4' energy: -138.364 flat angles C4'-P-C4' energy: -124.643 flat angles P-C4'-P energy: -89.518 tors. eta vs tors. theta energy: 7.802 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: 27 Temperature: 0.900000 Total energy: -2901.436828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.436828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.036828 (E_RNA) where: Base-Base interactions energy: -1909.878 where: short stacking energy: -838.473 Base-Backbone interact. energy: -5.845 local terms energy: -863.313729 where: bonds (distance) C4'-P energy: -162.336 bonds (distance) P-C4' energy: -155.357 flat angles C4'-P-C4' energy: -185.243 flat angles P-C4'-P energy: -128.425 tors. eta vs tors. theta energy: -231.953 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2812.236535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.236535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.436535 (E_RNA) where: Base-Base interactions energy: -1849.856 where: short stacking energy: -796.029 Base-Backbone interact. energy: 0.475 local terms energy: -808.055541 where: bonds (distance) C4'-P energy: -160.052 bonds (distance) P-C4' energy: -167.729 flat angles C4'-P-C4' energy: -183.815 flat angles P-C4'-P energy: -107.974 tors. eta vs tors. theta energy: -188.485 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2768.569225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.569225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.769225 (E_RNA) where: Base-Base interactions energy: -1768.396 where: short stacking energy: -800.014 Base-Backbone interact. energy: -2.620 local terms energy: -824.753270 where: bonds (distance) C4'-P energy: -157.348 bonds (distance) P-C4' energy: -154.952 flat angles C4'-P-C4' energy: -179.821 flat angles P-C4'-P energy: -109.961 tors. eta vs tors. theta energy: -222.671 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2607.884309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.884309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.484309 (E_RNA) where: Base-Base interactions energy: -1731.911 where: short stacking energy: -729.583 Base-Backbone interact. energy: -6.628 local terms energy: -746.945282 where: bonds (distance) C4'-P energy: -157.981 bonds (distance) P-C4' energy: -126.371 flat angles C4'-P-C4' energy: -158.734 flat angles P-C4'-P energy: -106.442 tors. eta vs tors. theta energy: -197.417 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2444.729317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.729317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.729317 (E_RNA) where: Base-Base interactions energy: -1531.864 where: short stacking energy: -700.621 Base-Backbone interact. energy: -0.572 local terms energy: -750.293315 where: bonds (distance) C4'-P energy: -148.036 bonds (distance) P-C4' energy: -143.432 flat angles C4'-P-C4' energy: -161.412 flat angles P-C4'-P energy: -112.282 tors. eta vs tors. theta energy: -185.131 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2250.891537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.891537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.291537 (E_RNA) where: Base-Base interactions energy: -1449.944 where: short stacking energy: -619.947 Base-Backbone interact. energy: -2.016 local terms energy: -678.331562 where: bonds (distance) C4'-P energy: -101.394 bonds (distance) P-C4' energy: -156.478 flat angles C4'-P-C4' energy: -161.767 flat angles P-C4'-P energy: -101.649 tors. eta vs tors. theta energy: -157.043 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2132.158940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.158940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.158940 (E_RNA) where: Base-Base interactions energy: -1305.116 where: short stacking energy: -567.613 Base-Backbone interact. energy: -3.231 local terms energy: -643.811913 where: bonds (distance) C4'-P energy: -124.522 bonds (distance) P-C4' energy: -143.363 flat angles C4'-P-C4' energy: -160.291 flat angles P-C4'-P energy: -76.490 tors. eta vs tors. theta energy: -139.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1989.042838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.042838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.242838 (E_RNA) where: Base-Base interactions energy: -1230.480 where: short stacking energy: -544.637 Base-Backbone interact. energy: 0.998 local terms energy: -640.761136 where: bonds (distance) C4'-P energy: -134.627 bonds (distance) P-C4' energy: -135.605 flat angles C4'-P-C4' energy: -144.054 flat angles P-C4'-P energy: -96.667 tors. eta vs tors. theta energy: -129.808 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1755.589910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.589910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.589910 (E_RNA) where: Base-Base interactions energy: -994.926 where: short stacking energy: -464.757 Base-Backbone interact. energy: -1.775 local terms energy: -578.889193 where: bonds (distance) C4'-P energy: -123.471 bonds (distance) P-C4' energy: -136.300 flat angles C4'-P-C4' energy: -146.234 flat angles P-C4'-P energy: -88.386 tors. eta vs tors. theta energy: -84.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1130.313576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.313576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.113576 (E_RNA) where: Base-Base interactions energy: -539.696 where: short stacking energy: -290.690 Base-Backbone interact. energy: 0.997 local terms energy: -476.414499 where: bonds (distance) C4'-P energy: -130.100 bonds (distance) P-C4' energy: -151.952 flat angles C4'-P-C4' energy: -108.362 flat angles P-C4'-P energy: -63.220 tors. eta vs tors. theta energy: -22.781 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: 28 Temperature: 0.900000 Total energy: -2904.365466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.365466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.165466 (E_RNA) where: Base-Base interactions energy: -1912.744 where: short stacking energy: -888.750 Base-Backbone interact. energy: -6.787 local terms energy: -860.635044 where: bonds (distance) C4'-P energy: -158.988 bonds (distance) P-C4' energy: -161.675 flat angles C4'-P-C4' energy: -185.511 flat angles P-C4'-P energy: -120.553 tors. eta vs tors. theta energy: -233.908 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2813.850591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2813.850591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.850591 (E_RNA) where: Base-Base interactions energy: -1846.233 where: short stacking energy: -786.138 Base-Backbone interact. energy: -7.303 local terms energy: -807.314602 where: bonds (distance) C4'-P energy: -152.297 bonds (distance) P-C4' energy: -165.258 flat angles C4'-P-C4' energy: -183.737 flat angles P-C4'-P energy: -103.661 tors. eta vs tors. theta energy: -202.362 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. 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: -2777.302748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.102748 (E_RNA) where: Base-Base interactions energy: -1789.836 where: short stacking energy: -790.673 Base-Backbone interact. energy: -1.854 local terms energy: -816.413287 where: bonds (distance) C4'-P energy: -150.733 bonds (distance) P-C4' energy: -159.622 flat angles C4'-P-C4' energy: -174.897 flat angles P-C4'-P energy: -120.179 tors. eta vs tors. theta energy: -210.982 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2642.019398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.019398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.619398 (E_RNA) where: Base-Base interactions energy: -1716.761 where: short stacking energy: -741.700 Base-Backbone interact. energy: -3.298 local terms energy: -799.559979 where: bonds (distance) C4'-P energy: -153.956 bonds (distance) P-C4' energy: -154.806 flat angles C4'-P-C4' energy: -162.882 flat angles P-C4'-P energy: -121.338 tors. eta vs tors. theta energy: -206.579 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -2408.352002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.352002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.552002 (E_RNA) where: Base-Base interactions energy: -1525.024 where: short stacking energy: -681.916 Base-Backbone interact. energy: -0.802 local terms energy: -718.725713 where: bonds (distance) C4'-P energy: -127.795 bonds (distance) P-C4' energy: -156.169 flat angles C4'-P-C4' energy: -161.953 flat angles P-C4'-P energy: -102.719 tors. eta vs tors. theta energy: -170.090 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2262.175223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.175223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.575223 (E_RNA) where: Base-Base interactions energy: -1429.453 where: short stacking energy: -619.942 Base-Backbone interact. energy: 1.235 local terms energy: -713.356907 where: bonds (distance) C4'-P energy: -132.578 bonds (distance) P-C4' energy: -138.008 flat angles C4'-P-C4' energy: -177.053 flat angles P-C4'-P energy: -98.341 tors. eta vs tors. theta energy: -167.377 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2120.334049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.334049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.734049 (E_RNA) where: Base-Base interactions energy: -1275.138 where: short stacking energy: -583.349 Base-Backbone interact. energy: -1.625 local terms energy: -668.971017 where: bonds (distance) C4'-P energy: -147.172 bonds (distance) P-C4' energy: -126.547 flat angles C4'-P-C4' energy: -147.348 flat angles P-C4'-P energy: -112.235 tors. eta vs tors. theta energy: -135.669 Dist. restrs. and SS energy: -174.600 (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: 28 Temperature: 1.250000 Total energy: -2040.365299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.365299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.965299 (E_RNA) where: Base-Base interactions energy: -1296.394 where: short stacking energy: -564.776 Base-Backbone interact. energy: 3.944 local terms energy: -625.515674 where: bonds (distance) C4'-P energy: -108.512 bonds (distance) P-C4' energy: -151.458 flat angles C4'-P-C4' energy: -140.436 flat angles P-C4'-P energy: -101.883 tors. eta vs tors. theta energy: -123.226 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1677.430685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.430685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.630685 (E_RNA) where: Base-Base interactions energy: -877.447 where: short stacking energy: -398.151 Base-Backbone interact. energy: -2.630 local terms energy: -615.554062 where: bonds (distance) C4'-P energy: -145.959 bonds (distance) P-C4' energy: -165.311 flat angles C4'-P-C4' energy: -132.521 flat angles P-C4'-P energy: -95.074 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: -181.800 (S_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: 28 Temperature: 1.350000 Total energy: -1116.918011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.918011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.118011 (E_RNA) where: Base-Base interactions energy: -527.027 where: short stacking energy: -263.421 Base-Backbone interact. energy: -0.934 local terms energy: -470.157493 where: bonds (distance) C4'-P energy: -142.849 bonds (distance) P-C4' energy: -141.411 flat angles C4'-P-C4' energy: -100.324 flat angles P-C4'-P energy: -78.168 tors. eta vs tors. theta energy: -7.405 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: 29 Temperature: 0.900000 Total energy: -2954.936153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.936153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.736153 (E_RNA) where: Base-Base interactions energy: -1940.087 where: short stacking energy: -878.446 Base-Backbone interact. energy: -4.357 local terms energy: -886.292485 where: bonds (distance) C4'-P energy: -169.042 bonds (distance) P-C4' energy: -156.416 flat angles C4'-P-C4' energy: -194.585 flat angles P-C4'-P energy: -126.522 tors. eta vs tors. theta energy: -239.728 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2878.676877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.676877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.676877 (E_RNA) where: Base-Base interactions energy: -1881.644 where: short stacking energy: -813.280 Base-Backbone interact. energy: -5.461 local terms energy: -820.572084 where: bonds (distance) C4'-P energy: -152.619 bonds (distance) P-C4' energy: -159.865 flat angles C4'-P-C4' energy: -177.628 flat angles P-C4'-P energy: -126.281 tors. eta vs tors. theta energy: -204.179 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2708.977508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.977508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.377508 (E_RNA) where: Base-Base interactions energy: -1753.259 where: short stacking energy: -730.339 Base-Backbone interact. energy: -7.238 local terms energy: -791.880511 where: bonds (distance) C4'-P energy: -160.207 bonds (distance) P-C4' energy: -164.166 flat angles C4'-P-C4' energy: -176.461 flat angles P-C4'-P energy: -110.296 tors. eta vs tors. theta energy: -180.750 Dist. restrs. and SS energy: -156.600 (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: 29 Temperature: 1.050000 Total energy: -2677.745795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.745795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.145795 (E_RNA) where: Base-Base interactions energy: -1767.003 where: short stacking energy: -775.586 Base-Backbone interact. energy: -5.549 local terms energy: -784.593707 where: bonds (distance) C4'-P energy: -158.268 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -177.881 flat angles P-C4'-P energy: -99.341 tors. eta vs tors. theta energy: -212.367 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2421.291070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.291070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.491070 (E_RNA) where: Base-Base interactions energy: -1508.367 where: short stacking energy: -670.924 Base-Backbone interact. energy: 1.115 local terms energy: -750.238998 where: bonds (distance) C4'-P energy: -146.273 bonds (distance) P-C4' energy: -145.856 flat angles C4'-P-C4' energy: -165.803 flat angles P-C4'-P energy: -118.463 tors. eta vs tors. theta energy: -173.845 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2312.715586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.715586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.315586 (E_RNA) where: Base-Base interactions energy: -1494.503 where: short stacking energy: -644.900 Base-Backbone interact. energy: 1.209 local terms energy: -697.021188 where: bonds (distance) C4'-P energy: -130.075 bonds (distance) P-C4' energy: -132.434 flat angles C4'-P-C4' energy: -163.788 flat angles P-C4'-P energy: -93.171 tors. eta vs tors. theta energy: -177.552 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2153.142320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.142320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.742320 (E_RNA) where: Base-Base interactions energy: -1327.243 where: short stacking energy: -597.322 Base-Backbone interact. energy: 0.456 local terms energy: -649.954881 where: bonds (distance) C4'-P energy: -141.888 bonds (distance) P-C4' energy: -135.346 flat angles C4'-P-C4' energy: -147.551 flat angles P-C4'-P energy: -87.246 tors. eta vs tors. theta energy: -137.922 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -2081.187038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.187038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.387038 (E_RNA) where: Base-Base interactions energy: -1308.482 where: short stacking energy: -597.475 Base-Backbone interact. energy: -1.319 local terms energy: -652.586719 where: bonds (distance) C4'-P energy: -132.824 bonds (distance) P-C4' energy: -144.003 flat angles C4'-P-C4' energy: -151.901 flat angles P-C4'-P energy: -89.586 tors. eta vs tors. theta energy: -134.272 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1705.670767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.670767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.270767 (E_RNA) where: Base-Base interactions energy: -979.388 where: short stacking energy: -445.313 Base-Backbone interact. energy: 1.509 local terms energy: -551.391285 where: bonds (distance) C4'-P energy: -146.954 bonds (distance) P-C4' energy: -142.080 flat angles C4'-P-C4' energy: -135.925 flat angles P-C4'-P energy: -55.826 tors. eta vs tors. theta energy: -70.607 Dist. restrs. and SS energy: -176.400 (S_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: 29 Temperature: 1.350000 Total energy: -1161.430094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.430094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.830094 (E_RNA) where: Base-Base interactions energy: -561.335 where: short stacking energy: -289.658 Base-Backbone interact. energy: -0.869 local terms energy: -469.626091 where: bonds (distance) C4'-P energy: -128.566 bonds (distance) P-C4' energy: -132.489 flat angles C4'-P-C4' energy: -131.568 flat angles P-C4'-P energy: -66.107 tors. eta vs tors. theta energy: -10.896 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: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2991.696173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.696173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.696173 (E_RNA) where: Base-Base interactions energy: -2001.657 where: short stacking energy: -870.533 Base-Backbone interact. energy: -6.408 local terms energy: -857.630710 where: bonds (distance) C4'-P energy: -153.414 bonds (distance) P-C4' energy: -161.378 flat angles C4'-P-C4' energy: -185.924 flat angles P-C4'-P energy: -123.232 tors. eta vs tors. theta energy: -233.682 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2895.500902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.500902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.900902 (E_RNA) where: Base-Base interactions energy: -1890.657 where: short stacking energy: -806.103 Base-Backbone interact. energy: -2.719 local terms energy: -836.525143 where: bonds (distance) C4'-P energy: -166.893 bonds (distance) P-C4' energy: -157.343 flat angles C4'-P-C4' energy: -175.953 flat angles P-C4'-P energy: -115.412 tors. eta vs tors. theta energy: -220.924 Dist. restrs. and SS energy: -165.600 (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: 30 Temperature: 1.000000 Total energy: -2733.839044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.839044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.239044 (E_RNA) where: Base-Base interactions energy: -1778.789 where: short stacking energy: -742.293 Base-Backbone interact. energy: -8.327 local terms energy: -790.122681 where: bonds (distance) C4'-P energy: -158.764 bonds (distance) P-C4' energy: -162.876 flat angles C4'-P-C4' energy: -175.483 flat angles P-C4'-P energy: -106.445 tors. eta vs tors. theta energy: -186.554 Dist. restrs. and SS energy: -156.600 (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: 30 Temperature: 1.050000 Total energy: -2674.522021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.522021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.722021 (E_RNA) where: Base-Base interactions energy: -1777.460 where: short stacking energy: -761.353 Base-Backbone interact. energy: -5.680 local terms energy: -772.582056 where: bonds (distance) C4'-P energy: -140.790 bonds (distance) P-C4' energy: -150.720 flat angles C4'-P-C4' energy: -177.574 flat angles P-C4'-P energy: -119.274 tors. eta vs tors. theta energy: -184.224 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: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2440.627458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.627458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.027458 (E_RNA) where: Base-Base interactions energy: -1512.177 where: short stacking energy: -675.691 Base-Backbone interact. energy: -3.556 local terms energy: -768.294817 where: bonds (distance) C4'-P energy: -148.422 bonds (distance) P-C4' energy: -147.533 flat angles C4'-P-C4' energy: -179.552 flat angles P-C4'-P energy: -126.720 tors. eta vs tors. theta energy: -166.068 Dist. restrs. and SS energy: -156.600 (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: 30 Temperature: 1.150000 Total energy: -2313.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.341149 (E_RNA) where: Base-Base interactions energy: -1474.520 where: short stacking energy: -653.665 Base-Backbone interact. energy: 2.568 local terms energy: -724.388462 where: bonds (distance) C4'-P energy: -138.834 bonds (distance) P-C4' energy: -138.426 flat angles C4'-P-C4' energy: -162.648 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -178.766 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: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2128.910879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.910879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.310879 (E_RNA) where: Base-Base interactions energy: -1336.289 where: short stacking energy: -617.576 Base-Backbone interact. energy: -2.008 local terms energy: -670.014719 where: bonds (distance) C4'-P energy: -148.348 bonds (distance) P-C4' energy: -120.358 flat angles C4'-P-C4' energy: -157.971 flat angles P-C4'-P energy: -89.476 tors. eta vs tors. theta energy: -153.862 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -2113.407061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.407061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.007061 (E_RNA) where: Base-Base interactions energy: -1270.302 where: short stacking energy: -591.326 Base-Backbone interact. energy: -6.447 local terms energy: -651.258159 where: bonds (distance) C4'-P energy: -129.708 bonds (distance) P-C4' energy: -144.196 flat angles C4'-P-C4' energy: -153.915 flat angles P-C4'-P energy: -74.957 tors. eta vs tors. theta energy: -148.482 Dist. restrs. and SS energy: -185.400 (S_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: 30 Temperature: 1.300000 Total energy: -1709.427756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.427756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.627756 (E_RNA) where: Base-Base interactions energy: -963.419 where: short stacking energy: -447.610 Base-Backbone interact. energy: -1.932 local terms energy: -562.276550 where: bonds (distance) C4'-P energy: -126.510 bonds (distance) P-C4' energy: -143.669 flat angles C4'-P-C4' energy: -135.401 flat angles P-C4'-P energy: -93.587 tors. eta vs tors. theta energy: -63.110 Dist. restrs. and SS energy: -181.800 (S_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: 30 Temperature: 1.350000 Total energy: -1138.197207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.197207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.597207 (E_RNA) where: Base-Base interactions energy: -558.083 where: short stacking energy: -291.709 Base-Backbone interact. energy: 3.329 local terms energy: -462.843812 where: bonds (distance) C4'-P energy: -122.257 bonds (distance) P-C4' energy: -135.745 flat angles C4'-P-C4' energy: -113.014 flat angles P-C4'-P energy: -85.104 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2974.979155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.979155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.379155 (E_RNA) where: Base-Base interactions energy: -1966.653 where: short stacking energy: -865.499 Base-Backbone interact. energy: 0.982 local terms energy: -888.708855 where: bonds (distance) C4'-P energy: -171.719 bonds (distance) P-C4' energy: -165.029 flat angles C4'-P-C4' energy: -191.547 flat angles P-C4'-P energy: -119.631 tors. eta vs tors. theta energy: -240.783 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2885.386623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.386623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.986623 (E_RNA) where: Base-Base interactions energy: -1864.742 where: short stacking energy: -836.162 Base-Backbone interact. energy: -4.536 local terms energy: -848.708096 where: bonds (distance) C4'-P energy: -147.331 bonds (distance) P-C4' energy: -157.819 flat angles C4'-P-C4' energy: -182.436 flat angles P-C4'-P energy: -134.034 tors. eta vs tors. theta energy: -227.089 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2770.600437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.600437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.600437 (E_RNA) where: Base-Base interactions energy: -1808.382 where: short stacking energy: -789.568 Base-Backbone interact. energy: -3.999 local terms energy: -805.218741 where: bonds (distance) C4'-P energy: -142.048 bonds (distance) P-C4' energy: -156.491 flat angles C4'-P-C4' energy: -190.208 flat angles P-C4'-P energy: -117.269 tors. eta vs tors. theta energy: -199.203 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2645.523673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.523673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.723673 (E_RNA) where: Base-Base interactions energy: -1756.087 where: short stacking energy: -781.500 Base-Backbone interact. energy: -4.171 local terms energy: -766.465562 where: bonds (distance) C4'-P energy: -134.724 bonds (distance) P-C4' energy: -147.934 flat angles C4'-P-C4' energy: -173.068 flat angles P-C4'-P energy: -107.455 tors. eta vs tors. theta energy: -203.284 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2473.990664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.990664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.190664 (E_RNA) where: Base-Base interactions energy: -1581.460 where: short stacking energy: -706.905 Base-Backbone interact. energy: -0.827 local terms energy: -727.903570 where: bonds (distance) C4'-P energy: -156.597 bonds (distance) P-C4' energy: -150.031 flat angles C4'-P-C4' energy: -148.504 flat angles P-C4'-P energy: -106.137 tors. eta vs tors. theta energy: -166.634 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2411.549559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.549559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.949559 (E_RNA) where: Base-Base interactions energy: -1522.247 where: short stacking energy: -690.651 Base-Backbone interact. energy: 0.671 local terms energy: -769.373859 where: bonds (distance) C4'-P energy: -158.726 bonds (distance) P-C4' energy: -149.743 flat angles C4'-P-C4' energy: -167.268 flat angles P-C4'-P energy: -109.464 tors. eta vs tors. theta energy: -184.173 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2086.484933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.484933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.484933 (E_RNA) where: Base-Base interactions energy: -1309.136 where: short stacking energy: -599.688 Base-Backbone interact. energy: -0.985 local terms energy: -659.364045 where: bonds (distance) C4'-P energy: -134.532 bonds (distance) P-C4' energy: -133.553 flat angles C4'-P-C4' energy: -143.069 flat angles P-C4'-P energy: -102.188 tors. eta vs tors. theta energy: -146.021 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -2032.738021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.738021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.138021 (E_RNA) where: Base-Base interactions energy: -1267.003 where: short stacking energy: -560.577 Base-Backbone interact. energy: -1.154 local terms energy: -580.980682 where: bonds (distance) C4'-P energy: -123.810 bonds (distance) P-C4' energy: -125.394 flat angles C4'-P-C4' energy: -134.909 flat angles P-C4'-P energy: -86.941 tors. eta vs tors. theta energy: -109.925 Dist. restrs. and SS energy: -183.600 (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: 31 Temperature: 1.300000 Total energy: -1665.324340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.324340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.524340 (E_RNA) where: Base-Base interactions energy: -918.151 where: short stacking energy: -443.355 Base-Backbone interact. energy: 4.811 local terms energy: -570.184401 where: bonds (distance) C4'-P energy: -127.556 bonds (distance) P-C4' energy: -143.188 flat angles C4'-P-C4' energy: -141.247 flat angles P-C4'-P energy: -82.074 tors. eta vs tors. theta energy: -76.119 Dist. restrs. and SS energy: -181.800 (S_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: 31 Temperature: 1.350000 Total energy: -1191.067345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1191.067345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.467345 (E_RNA) where: Base-Base interactions energy: -565.599 where: short stacking energy: -309.027 Base-Backbone interact. energy: -2.799 local terms energy: -511.069853 where: bonds (distance) C4'-P energy: -141.443 bonds (distance) P-C4' energy: -126.986 flat angles C4'-P-C4' energy: -129.300 flat angles P-C4'-P energy: -83.986 tors. eta vs tors. theta energy: -29.355 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: 32 Temperature: 0.900000 Total energy: -3009.688169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.688169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.288169 (E_RNA) where: Base-Base interactions energy: -1984.808 where: short stacking energy: -876.255 Base-Backbone interact. energy: -3.600 local terms energy: -898.880391 where: bonds (distance) C4'-P energy: -172.953 bonds (distance) P-C4' energy: -165.661 flat angles C4'-P-C4' energy: -180.601 flat angles P-C4'-P energy: -131.446 tors. eta vs tors. theta energy: -248.220 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2918.669712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.669712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.469712 (E_RNA) where: Base-Base interactions energy: -1920.244 where: short stacking energy: -813.614 Base-Backbone interact. energy: -3.564 local terms energy: -825.661237 where: bonds (distance) C4'-P energy: -158.313 bonds (distance) P-C4' energy: -170.094 flat angles C4'-P-C4' energy: -180.003 flat angles P-C4'-P energy: -106.662 tors. eta vs tors. theta energy: -210.590 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2704.919178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.919178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.319178 (E_RNA) where: Base-Base interactions energy: -1749.378 where: short stacking energy: -749.107 Base-Backbone interact. energy: -2.374 local terms energy: -796.566861 where: bonds (distance) C4'-P energy: -160.874 bonds (distance) P-C4' energy: -155.353 flat angles C4'-P-C4' energy: -182.114 flat angles P-C4'-P energy: -96.076 tors. eta vs tors. theta energy: -202.150 Dist. restrs. and SS energy: -156.600 (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: 32 Temperature: 1.050000 Total energy: -2645.287113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.287113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.687113 (E_RNA) where: Base-Base interactions energy: -1724.019 where: short stacking energy: -775.591 Base-Backbone interact. energy: -5.629 local terms energy: -795.039114 where: bonds (distance) C4'-P energy: -145.792 bonds (distance) P-C4' energy: -157.992 flat angles C4'-P-C4' energy: -175.732 flat angles P-C4'-P energy: -104.688 tors. eta vs tors. theta energy: -210.835 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2497.481200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.481200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.881200 (E_RNA) where: Base-Base interactions energy: -1588.061 where: short stacking energy: -687.241 Base-Backbone interact. energy: -1.255 local terms energy: -742.564929 where: bonds (distance) C4'-P energy: -139.567 bonds (distance) P-C4' energy: -164.835 flat angles C4'-P-C4' energy: -180.166 flat angles P-C4'-P energy: -84.955 tors. eta vs tors. theta energy: -173.041 Dist. restrs. and SS energy: -165.600 (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: 32 Temperature: 1.150000 Total energy: -2410.009586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.009586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.209586 (E_RNA) where: Base-Base interactions energy: -1586.316 where: short stacking energy: -685.125 Base-Backbone interact. energy: 0.821 local terms energy: -705.714605 where: bonds (distance) C4'-P energy: -144.854 bonds (distance) P-C4' energy: -132.017 flat angles C4'-P-C4' energy: -157.495 flat angles P-C4'-P energy: -94.776 tors. eta vs tors. theta energy: -176.573 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: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2175.248001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.248001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.848001 (E_RNA) where: Base-Base interactions energy: -1385.487 where: short stacking energy: -619.494 Base-Backbone interact. energy: -2.834 local terms energy: -664.526707 where: bonds (distance) C4'-P energy: -141.483 bonds (distance) P-C4' energy: -135.064 flat angles C4'-P-C4' energy: -159.729 flat angles P-C4'-P energy: -73.882 tors. eta vs tors. theta energy: -154.369 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -2015.039348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.039348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.839348 (E_RNA) where: Base-Base interactions energy: -1200.597 where: short stacking energy: -528.038 Base-Backbone interact. energy: -0.075 local terms energy: -627.166958 where: bonds (distance) C4'-P energy: -123.186 bonds (distance) P-C4' energy: -129.565 flat angles C4'-P-C4' energy: -152.781 flat angles P-C4'-P energy: -99.888 tors. eta vs tors. theta energy: -121.747 Dist. restrs. and SS energy: -187.200 (S_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: 32 Temperature: 1.300000 Total energy: -1607.931572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.931572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.731572 (E_RNA) where: Base-Base interactions energy: -939.007 where: short stacking energy: -420.729 Base-Backbone interact. energy: -0.359 local terms energy: -490.365848 where: bonds (distance) C4'-P energy: -129.574 bonds (distance) P-C4' energy: -134.608 flat angles C4'-P-C4' energy: -116.288 flat angles P-C4'-P energy: -64.773 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: -178.200 (S_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: 32 Temperature: 1.350000 Total energy: -1112.371141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.371141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.371141 (E_RNA) where: Base-Base interactions energy: -514.495 where: short stacking energy: -295.647 Base-Backbone interact. energy: 0.011 local terms energy: -480.886829 where: bonds (distance) C4'-P energy: -139.922 bonds (distance) P-C4' energy: -121.954 flat angles C4'-P-C4' energy: -107.599 flat angles P-C4'-P energy: -97.048 tors. eta vs tors. theta energy: -14.364 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: 33 Temperature: 0.900000 Total energy: -2996.288121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.288121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.088121 (E_RNA) where: Base-Base interactions energy: -1995.991 where: short stacking energy: -874.764 Base-Backbone interact. energy: -3.983 local terms energy: -872.114488 where: bonds (distance) C4'-P energy: -164.776 bonds (distance) P-C4' energy: -162.670 flat angles C4'-P-C4' energy: -177.526 flat angles P-C4'-P energy: -124.698 tors. eta vs tors. theta energy: -242.443 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2920.856879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.856879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.656879 (E_RNA) where: Base-Base interactions energy: -1907.149 where: short stacking energy: -850.628 Base-Backbone interact. energy: -1.225 local terms energy: -843.282809 where: bonds (distance) C4'-P energy: -150.793 bonds (distance) P-C4' energy: -163.095 flat angles C4'-P-C4' energy: -196.138 flat angles P-C4'-P energy: -101.826 tors. eta vs tors. theta energy: -231.431 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2698.738914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.738914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.338914 (E_RNA) where: Base-Base interactions energy: -1753.096 where: short stacking energy: -750.321 Base-Backbone interact. energy: -1.808 local terms energy: -785.435670 where: bonds (distance) C4'-P energy: -155.765 bonds (distance) P-C4' energy: -159.215 flat angles C4'-P-C4' energy: -174.614 flat angles P-C4'-P energy: -101.303 tors. eta vs tors. theta energy: -194.538 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2659.475636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.475636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.075636 (E_RNA) where: Base-Base interactions energy: -1733.935 where: short stacking energy: -756.592 Base-Backbone interact. energy: -5.567 local terms energy: -797.572809 where: bonds (distance) C4'-P energy: -163.872 bonds (distance) P-C4' energy: -137.509 flat angles C4'-P-C4' energy: -172.852 flat angles P-C4'-P energy: -109.808 tors. eta vs tors. theta energy: -213.532 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2474.282424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.282424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.882424 (E_RNA) where: Base-Base interactions energy: -1597.263 where: short stacking energy: -705.460 Base-Backbone interact. energy: 0.985 local terms energy: -710.604060 where: bonds (distance) C4'-P energy: -137.562 bonds (distance) P-C4' energy: -136.054 flat angles C4'-P-C4' energy: -162.976 flat angles P-C4'-P energy: -105.952 tors. eta vs tors. theta energy: -168.060 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2324.578251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.578251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.978251 (E_RNA) where: Base-Base interactions energy: -1540.610 where: short stacking energy: -664.344 Base-Backbone interact. energy: 3.379 local terms energy: -666.747699 where: bonds (distance) C4'-P energy: -104.337 bonds (distance) P-C4' energy: -148.869 flat angles C4'-P-C4' energy: -154.314 flat angles P-C4'-P energy: -103.975 tors. eta vs tors. theta energy: -155.253 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2231.233035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.233035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.233035 (E_RNA) where: Base-Base interactions energy: -1386.128 where: short stacking energy: -629.946 Base-Backbone interact. energy: -1.362 local terms energy: -726.742675 where: bonds (distance) C4'-P energy: -148.589 bonds (distance) P-C4' energy: -149.591 flat angles C4'-P-C4' energy: -174.706 flat angles P-C4'-P energy: -89.827 tors. eta vs tors. theta energy: -164.029 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2033.873609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.873609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.873609 (E_RNA) where: Base-Base interactions energy: -1222.176 where: short stacking energy: -529.987 Base-Backbone interact. energy: 5.267 local terms energy: -636.964899 where: bonds (distance) C4'-P energy: -142.982 bonds (distance) P-C4' energy: -133.239 flat angles C4'-P-C4' energy: -144.997 flat angles P-C4'-P energy: -106.067 tors. eta vs tors. theta energy: -109.680 Dist. restrs. and SS energy: -180.000 (S_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: 33 Temperature: 1.300000 Total energy: -1580.784467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.784467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.984467 (E_RNA) where: Base-Base interactions energy: -896.729 where: short stacking energy: -426.032 Base-Backbone interact. energy: -1.788 local terms energy: -500.468182 where: bonds (distance) C4'-P energy: -122.355 bonds (distance) P-C4' energy: -123.433 flat angles C4'-P-C4' energy: -134.804 flat angles P-C4'-P energy: -78.840 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -181.800 (S_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: 33 Temperature: 1.350000 Total energy: -1185.796233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.796233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.596233 (E_RNA) where: Base-Base interactions energy: -601.801 where: short stacking energy: -318.806 Base-Backbone interact. energy: 4.477 local terms energy: -473.272238 where: bonds (distance) C4'-P energy: -152.102 bonds (distance) P-C4' energy: -130.457 flat angles C4'-P-C4' energy: -91.974 flat angles P-C4'-P energy: -68.405 tors. eta vs tors. theta energy: -30.334 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: 34 Temperature: 0.900000 Total energy: -3004.119476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.119476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.719476 (E_RNA) where: Base-Base interactions energy: -2012.146 where: short stacking energy: -865.625 Base-Backbone interact. energy: -4.267 local terms energy: -865.306893 where: bonds (distance) C4'-P energy: -166.028 bonds (distance) P-C4' energy: -156.144 flat angles C4'-P-C4' energy: -179.821 flat angles P-C4'-P energy: -120.540 tors. eta vs tors. theta energy: -242.774 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2916.184935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.184935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.184935 (E_RNA) where: Base-Base interactions energy: -1904.773 where: short stacking energy: -821.178 Base-Backbone interact. energy: -6.294 local terms energy: -834.118582 where: bonds (distance) C4'-P energy: -151.050 bonds (distance) P-C4' energy: -153.943 flat angles C4'-P-C4' energy: -184.944 flat angles P-C4'-P energy: -121.606 tors. eta vs tors. theta energy: -222.574 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2728.307474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.307474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.707474 (E_RNA) where: Base-Base interactions energy: -1808.109 where: short stacking energy: -789.553 Base-Backbone interact. energy: -3.748 local terms energy: -795.849973 where: bonds (distance) C4'-P energy: -139.854 bonds (distance) P-C4' energy: -147.520 flat angles C4'-P-C4' energy: -176.319 flat angles P-C4'-P energy: -122.756 tors. eta vs tors. theta energy: -209.401 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2624.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.426382 (E_RNA) where: Base-Base interactions energy: -1734.555 where: short stacking energy: -704.032 Base-Backbone interact. energy: -5.204 local terms energy: -731.668028 where: bonds (distance) C4'-P energy: -143.665 bonds (distance) P-C4' energy: -143.237 flat angles C4'-P-C4' energy: -157.400 flat angles P-C4'-P energy: -95.261 tors. eta vs tors. theta energy: -192.105 Dist. restrs. and SS energy: -153.000 (S_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: 34 Temperature: 1.100000 Total energy: -2458.059945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.059945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.259945 (E_RNA) where: Base-Base interactions energy: -1534.430 where: short stacking energy: -676.195 Base-Backbone interact. energy: -4.088 local terms energy: -755.742227 where: bonds (distance) C4'-P energy: -152.800 bonds (distance) P-C4' energy: -162.428 flat angles C4'-P-C4' energy: -154.739 flat angles P-C4'-P energy: -108.825 tors. eta vs tors. theta energy: -176.949 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2336.930728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.930728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.530728 (E_RNA) where: Base-Base interactions energy: -1514.569 where: short stacking energy: -650.033 Base-Backbone interact. energy: -0.407 local terms energy: -699.554441 where: bonds (distance) C4'-P energy: -133.272 bonds (distance) P-C4' energy: -150.163 flat angles C4'-P-C4' energy: -155.212 flat angles P-C4'-P energy: -102.296 tors. eta vs tors. theta energy: -158.612 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2185.853724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.853724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.253724 (E_RNA) where: Base-Base interactions energy: -1378.573 where: short stacking energy: -606.313 Base-Backbone interact. energy: -0.680 local terms energy: -686.000198 where: bonds (distance) C4'-P energy: -140.051 bonds (distance) P-C4' energy: -145.911 flat angles C4'-P-C4' energy: -173.360 flat angles P-C4'-P energy: -89.392 tors. eta vs tors. theta energy: -137.286 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2072.382142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.382142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.782142 (E_RNA) where: Base-Base interactions energy: -1260.494 where: short stacking energy: -590.396 Base-Backbone interact. energy: -2.895 local terms energy: -625.393122 where: bonds (distance) C4'-P energy: -129.102 bonds (distance) P-C4' energy: -139.865 flat angles C4'-P-C4' energy: -129.463 flat angles P-C4'-P energy: -92.098 tors. eta vs tors. theta energy: -134.865 Dist. restrs. and SS energy: -183.600 (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: 34 Temperature: 1.300000 Total energy: -1619.066448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.066448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.266448 (E_RNA) where: Base-Base interactions energy: -910.440 where: short stacking energy: -407.249 Base-Backbone interact. energy: -2.218 local terms energy: -524.608252 where: bonds (distance) C4'-P energy: -132.582 bonds (distance) P-C4' energy: -121.281 flat angles C4'-P-C4' energy: -123.036 flat angles P-C4'-P energy: -97.376 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: -181.800 (S_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: 34 Temperature: 1.350000 Total energy: -1174.973427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1174.973427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.373427 (E_RNA) where: Base-Base interactions energy: -556.475 where: short stacking energy: -316.048 Base-Backbone interact. energy: 4.607 local terms energy: -502.506158 where: bonds (distance) C4'-P energy: -121.474 bonds (distance) P-C4' energy: -130.751 flat angles C4'-P-C4' energy: -125.196 flat angles P-C4'-P energy: -94.260 tors. eta vs tors. theta energy: -30.825 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -3012.555788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.555788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.155788 (E_RNA) where: Base-Base interactions energy: -2001.932 where: short stacking energy: -858.048 Base-Backbone interact. energy: -6.430 local terms energy: -881.793892 where: bonds (distance) C4'-P energy: -156.198 bonds (distance) P-C4' energy: -164.962 flat angles C4'-P-C4' energy: -194.716 flat angles P-C4'-P energy: -119.683 tors. eta vs tors. theta energy: -246.235 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: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2896.601728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2896.601728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.601728 (E_RNA) where: Base-Base interactions energy: -1906.509 where: short stacking energy: -827.004 Base-Backbone interact. energy: 0.412 local terms energy: -819.504435 where: bonds (distance) C4'-P energy: -152.663 bonds (distance) P-C4' energy: -154.019 flat angles C4'-P-C4' energy: -190.709 flat angles P-C4'-P energy: -111.543 tors. eta vs tors. theta energy: -210.571 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2720.473738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.473738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.073738 (E_RNA) where: Base-Base interactions energy: -1791.592 where: short stacking energy: -766.867 Base-Backbone interact. energy: 2.539 local terms energy: -809.021000 where: bonds (distance) C4'-P energy: -153.644 bonds (distance) P-C4' energy: -163.383 flat angles C4'-P-C4' energy: -170.962 flat angles P-C4'-P energy: -106.029 tors. eta vs tors. theta energy: -215.003 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2626.165495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.165495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.565495 (E_RNA) where: Base-Base interactions energy: -1696.619 where: short stacking energy: -722.554 Base-Backbone interact. energy: -6.739 local terms energy: -766.207321 where: bonds (distance) C4'-P energy: -143.084 bonds (distance) P-C4' energy: -159.800 flat angles C4'-P-C4' energy: -162.890 flat angles P-C4'-P energy: -120.946 tors. eta vs tors. theta energy: -179.488 Dist. restrs. and SS energy: -156.600 (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: 35 Temperature: 1.100000 Total energy: -2495.337267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.337267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.937267 (E_RNA) where: Base-Base interactions energy: -1562.220 where: short stacking energy: -687.672 Base-Backbone interact. energy: 7.404 local terms energy: -773.120991 where: bonds (distance) C4'-P energy: -145.367 bonds (distance) P-C4' energy: -155.580 flat angles C4'-P-C4' energy: -174.556 flat angles P-C4'-P energy: -109.104 tors. eta vs tors. theta energy: -188.514 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2313.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.127945 (E_RNA) where: Base-Base interactions energy: -1486.316 where: short stacking energy: -631.811 Base-Backbone interact. energy: -0.194 local terms energy: -704.618194 where: bonds (distance) C4'-P energy: -154.766 bonds (distance) P-C4' energy: -145.127 flat angles C4'-P-C4' energy: -146.955 flat angles P-C4'-P energy: -102.214 tors. eta vs tors. theta energy: -155.556 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2192.500480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.500480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.900480 (E_RNA) where: Base-Base interactions energy: -1388.937 where: short stacking energy: -593.717 Base-Backbone interact. energy: -0.943 local terms energy: -682.020440 where: bonds (distance) C4'-P energy: -136.799 bonds (distance) P-C4' energy: -153.412 flat angles C4'-P-C4' energy: -143.380 flat angles P-C4'-P energy: -107.481 tors. eta vs tors. theta energy: -140.948 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -2067.743985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.743985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.143985 (E_RNA) where: Base-Base interactions energy: -1233.450 where: short stacking energy: -549.640 Base-Backbone interact. energy: -0.835 local terms energy: -649.859069 where: bonds (distance) C4'-P energy: -150.706 bonds (distance) P-C4' energy: -135.919 flat angles C4'-P-C4' energy: -153.130 flat angles P-C4'-P energy: -73.280 tors. eta vs tors. theta energy: -136.823 Dist. restrs. and SS energy: -183.600 (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: 35 Temperature: 1.300000 Total energy: -1721.133750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.133750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1533.933750 (E_RNA) where: Base-Base interactions energy: -965.776 where: short stacking energy: -469.854 Base-Backbone interact. energy: -0.098 local terms energy: -568.059473 where: bonds (distance) C4'-P energy: -119.911 bonds (distance) P-C4' energy: -121.885 flat angles C4'-P-C4' energy: -151.832 flat angles P-C4'-P energy: -80.719 tors. eta vs tors. theta energy: -93.713 Dist. restrs. and SS energy: -187.200 (S_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: 35 Temperature: 1.350000 Total energy: -1122.416173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.416173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.016173 (E_RNA) where: Base-Base interactions energy: -545.503 where: short stacking energy: -316.773 Base-Backbone interact. energy: 7.347 local terms energy: -461.860196 where: bonds (distance) C4'-P energy: -132.198 bonds (distance) P-C4' energy: -141.656 flat angles C4'-P-C4' energy: -118.155 flat angles P-C4'-P energy: -47.310 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -3037.661031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.661031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.461031 (E_RNA) where: Base-Base interactions energy: -2026.478 where: short stacking energy: -877.868 Base-Backbone interact. energy: -6.478 local terms energy: -880.504967 where: bonds (distance) C4'-P energy: -156.849 bonds (distance) P-C4' energy: -167.769 flat angles C4'-P-C4' energy: -182.853 flat angles P-C4'-P energy: -129.251 tors. eta vs tors. theta energy: -243.783 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2915.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.308001 (E_RNA) where: Base-Base interactions energy: -1881.486 where: short stacking energy: -821.323 Base-Backbone interact. energy: -2.374 local terms energy: -860.448863 where: bonds (distance) C4'-P energy: -167.526 bonds (distance) P-C4' energy: -191.962 flat angles C4'-P-C4' energy: -170.725 flat angles P-C4'-P energy: -117.799 tors. eta vs tors. theta energy: -212.436 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2788.315968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.315968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.715968 (E_RNA) where: Base-Base interactions energy: -1820.084 where: short stacking energy: -802.112 Base-Backbone interact. energy: -3.823 local terms energy: -843.808851 where: bonds (distance) C4'-P energy: -138.832 bonds (distance) P-C4' energy: -179.673 flat angles C4'-P-C4' energy: -168.166 flat angles P-C4'-P energy: -131.110 tors. eta vs tors. theta energy: -226.026 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2592.930525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.930525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.530525 (E_RNA) where: Base-Base interactions energy: -1705.908 where: short stacking energy: -702.600 Base-Backbone interact. energy: -2.897 local terms energy: -725.725217 where: bonds (distance) C4'-P energy: -150.366 bonds (distance) P-C4' energy: -152.079 flat angles C4'-P-C4' energy: -157.440 flat angles P-C4'-P energy: -108.191 tors. eta vs tors. theta energy: -157.648 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2538.966475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.966475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.566475 (E_RNA) where: Base-Base interactions energy: -1600.477 where: short stacking energy: -719.898 Base-Backbone interact. energy: 1.930 local terms energy: -773.019206 where: bonds (distance) C4'-P energy: -149.550 bonds (distance) P-C4' energy: -159.677 flat angles C4'-P-C4' energy: -158.261 flat angles P-C4'-P energy: -120.991 tors. eta vs tors. theta energy: -184.540 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2349.713150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.713150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.513150 (E_RNA) where: Base-Base interactions energy: -1532.790 where: short stacking energy: -686.009 Base-Backbone interact. energy: 4.001 local terms energy: -705.724022 where: bonds (distance) C4'-P energy: -128.667 bonds (distance) P-C4' energy: -149.115 flat angles C4'-P-C4' energy: -171.342 flat angles P-C4'-P energy: -87.692 tors. eta vs tors. theta energy: -168.908 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2237.928647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.928647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.328647 (E_RNA) where: Base-Base interactions energy: -1404.599 where: short stacking energy: -648.541 Base-Backbone interact. energy: -1.874 local terms energy: -710.856149 where: bonds (distance) C4'-P energy: -148.961 bonds (distance) P-C4' energy: -144.973 flat angles C4'-P-C4' energy: -156.373 flat angles P-C4'-P energy: -87.137 tors. eta vs tors. theta energy: -173.413 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2065.365356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.365356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.765356 (E_RNA) where: Base-Base interactions energy: -1256.558 where: short stacking energy: -535.660 Base-Backbone interact. energy: -2.836 local terms energy: -622.371197 where: bonds (distance) C4'-P energy: -128.325 bonds (distance) P-C4' energy: -124.452 flat angles C4'-P-C4' energy: -149.585 flat angles P-C4'-P energy: -84.932 tors. eta vs tors. theta energy: -135.078 Dist. restrs. and SS energy: -183.600 (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: 36 Temperature: 1.300000 Total energy: -1655.289311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.289311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.289311 (E_RNA) where: Base-Base interactions energy: -894.212 where: short stacking energy: -407.103 Base-Backbone interact. energy: -3.847 local terms energy: -577.230176 where: bonds (distance) C4'-P energy: -136.907 bonds (distance) P-C4' energy: -143.496 flat angles C4'-P-C4' energy: -151.115 flat angles P-C4'-P energy: -90.627 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: -180.000 (S_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: 36 Temperature: 1.350000 Total energy: -1123.337880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.337880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.937880 (E_RNA) where: Base-Base interactions energy: -511.638 where: short stacking energy: -284.600 Base-Backbone interact. energy: 6.562 local terms energy: -495.862316 where: bonds (distance) C4'-P energy: -130.339 bonds (distance) P-C4' energy: -155.392 flat angles C4'-P-C4' energy: -104.713 flat angles P-C4'-P energy: -86.345 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -3002.866003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.866003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.466003 (E_RNA) where: Base-Base interactions energy: -1985.310 where: short stacking energy: -884.740 Base-Backbone interact. energy: -5.129 local terms energy: -890.027379 where: bonds (distance) C4'-P energy: -168.679 bonds (distance) P-C4' energy: -163.658 flat angles C4'-P-C4' energy: -182.437 flat angles P-C4'-P energy: -124.600 tors. eta vs tors. theta energy: -250.654 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2920.554350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.554350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.154350 (E_RNA) where: Base-Base interactions energy: -1908.479 where: short stacking energy: -814.195 Base-Backbone interact. energy: -3.884 local terms energy: -840.791646 where: bonds (distance) C4'-P energy: -155.956 bonds (distance) P-C4' energy: -172.806 flat angles C4'-P-C4' energy: -176.656 flat angles P-C4'-P energy: -113.040 tors. eta vs tors. theta energy: -222.333 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2779.969038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.969038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.569038 (E_RNA) where: Base-Base interactions energy: -1805.544 where: short stacking energy: -800.736 Base-Backbone interact. energy: -4.292 local terms energy: -847.733380 where: bonds (distance) C4'-P energy: -155.502 bonds (distance) P-C4' energy: -170.821 flat angles C4'-P-C4' energy: -182.019 flat angles P-C4'-P energy: -119.870 tors. eta vs tors. theta energy: -219.521 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2597.930000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.930000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.530000 (E_RNA) where: Base-Base interactions energy: -1715.209 where: short stacking energy: -737.875 Base-Backbone interact. energy: -2.838 local terms energy: -721.482680 where: bonds (distance) C4'-P energy: -134.632 bonds (distance) P-C4' energy: -152.842 flat angles C4'-P-C4' energy: -162.054 flat angles P-C4'-P energy: -89.674 tors. eta vs tors. theta energy: -182.281 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2490.140802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.140802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.940802 (E_RNA) where: Base-Base interactions energy: -1583.126 where: short stacking energy: -723.233 Base-Backbone interact. energy: -3.374 local terms energy: -734.441188 where: bonds (distance) C4'-P energy: -133.629 bonds (distance) P-C4' energy: -149.999 flat angles C4'-P-C4' energy: -164.299 flat angles P-C4'-P energy: -93.117 tors. eta vs tors. theta energy: -193.397 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2370.657745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.657745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.257745 (E_RNA) where: Base-Base interactions energy: -1519.457 where: short stacking energy: -644.881 Base-Backbone interact. energy: 2.576 local terms energy: -731.377571 where: bonds (distance) C4'-P energy: -150.337 bonds (distance) P-C4' energy: -145.544 flat angles C4'-P-C4' energy: -155.375 flat angles P-C4'-P energy: -104.929 tors. eta vs tors. theta energy: -175.193 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2159.231585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.231585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.431585 (E_RNA) where: Base-Base interactions energy: -1339.894 where: short stacking energy: -591.022 Base-Backbone interact. energy: 0.266 local terms energy: -700.804057 where: bonds (distance) C4'-P energy: -125.418 bonds (distance) P-C4' energy: -136.296 flat angles C4'-P-C4' energy: -170.307 flat angles P-C4'-P energy: -111.414 tors. eta vs tors. theta energy: -157.369 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: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -2099.974451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.974451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.974451 (E_RNA) where: Base-Base interactions energy: -1261.779 where: short stacking energy: -583.183 Base-Backbone interact. energy: -1.074 local terms energy: -657.121409 where: bonds (distance) C4'-P energy: -130.165 bonds (distance) P-C4' energy: -153.608 flat angles C4'-P-C4' energy: -158.008 flat angles P-C4'-P energy: -75.060 tors. eta vs tors. theta energy: -140.282 Dist. restrs. and SS energy: -180.000 (S_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: 37 Temperature: 1.300000 Total energy: -1675.148321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.148321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.348321 (E_RNA) where: Base-Base interactions energy: -922.982 where: short stacking energy: -436.680 Base-Backbone interact. energy: -6.392 local terms energy: -563.975068 where: bonds (distance) C4'-P energy: -132.199 bonds (distance) P-C4' energy: -155.512 flat angles C4'-P-C4' energy: -112.152 flat angles P-C4'-P energy: -83.603 tors. eta vs tors. theta energy: -80.508 Dist. restrs. and SS energy: -181.800 (S_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: 37 Temperature: 1.350000 Total energy: -1145.633927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.633927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.833927 (E_RNA) where: Base-Base interactions energy: -538.763 where: short stacking energy: -299.255 Base-Backbone interact. energy: 3.388 local terms energy: -491.458804 where: bonds (distance) C4'-P energy: -107.360 bonds (distance) P-C4' energy: -146.996 flat angles C4'-P-C4' energy: -117.002 flat angles P-C4'-P energy: -102.862 tors. eta vs tors. theta energy: -17.239 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: 38 Temperature: 0.900000 Total energy: -2989.606835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.606835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.406835 (E_RNA) where: Base-Base interactions energy: -1969.136 where: short stacking energy: -860.533 Base-Backbone interact. energy: -4.483 local terms energy: -891.788309 where: bonds (distance) C4'-P energy: -164.261 bonds (distance) P-C4' energy: -173.180 flat angles C4'-P-C4' energy: -187.195 flat angles P-C4'-P energy: -117.277 tors. eta vs tors. theta energy: -249.876 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. 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: -2941.032104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.432104 (E_RNA) where: Base-Base interactions energy: -1919.454 where: short stacking energy: -835.573 Base-Backbone interact. energy: 0.809 local terms energy: -856.786899 where: bonds (distance) C4'-P energy: -154.723 bonds (distance) P-C4' energy: -177.177 flat angles C4'-P-C4' energy: -182.928 flat angles P-C4'-P energy: -115.778 tors. eta vs tors. theta energy: -226.180 Dist. restrs. and SS energy: -165.600 (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: 38 Temperature: 1.000000 Total energy: -2745.131374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.131374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.531374 (E_RNA) where: Base-Base interactions energy: -1770.175 where: short stacking energy: -785.951 Base-Backbone interact. energy: -2.326 local terms energy: -852.030895 where: bonds (distance) C4'-P energy: -166.919 bonds (distance) P-C4' energy: -173.532 flat angles C4'-P-C4' energy: -173.524 flat angles P-C4'-P energy: -124.958 tors. eta vs tors. theta energy: -213.098 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2606.689861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.689861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.089861 (E_RNA) where: Base-Base interactions energy: -1693.525 where: short stacking energy: -746.009 Base-Backbone interact. energy: -3.113 local terms energy: -753.452100 where: bonds (distance) C4'-P energy: -133.890 bonds (distance) P-C4' energy: -146.723 flat angles C4'-P-C4' energy: -178.422 flat angles P-C4'-P energy: -120.790 tors. eta vs tors. theta energy: -173.628 Dist. restrs. and SS energy: -156.600 (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: 38 Temperature: 1.100000 Total energy: -2482.645961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.645961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.245961 (E_RNA) where: Base-Base interactions energy: -1570.500 where: short stacking energy: -726.781 Base-Backbone interact. energy: -2.179 local terms energy: -742.566188 where: bonds (distance) C4'-P energy: -124.453 bonds (distance) P-C4' energy: -157.189 flat angles C4'-P-C4' energy: -179.906 flat angles P-C4'-P energy: -94.051 tors. eta vs tors. theta energy: -186.967 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2349.829347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.829347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.229347 (E_RNA) where: Base-Base interactions energy: -1526.292 where: short stacking energy: -650.484 Base-Backbone interact. energy: -1.785 local terms energy: -701.151714 where: bonds (distance) C4'-P energy: -133.410 bonds (distance) P-C4' energy: -144.097 flat angles C4'-P-C4' energy: -162.322 flat angles P-C4'-P energy: -108.371 tors. eta vs tors. theta energy: -152.951 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2126.667752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.667752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.267752 (E_RNA) where: Base-Base interactions energy: -1346.953 where: short stacking energy: -580.803 Base-Backbone interact. energy: -0.158 local terms energy: -657.157063 where: bonds (distance) C4'-P energy: -124.241 bonds (distance) P-C4' energy: -130.152 flat angles C4'-P-C4' energy: -153.744 flat angles P-C4'-P energy: -104.047 tors. eta vs tors. theta energy: -144.973 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2043.016779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.016779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.816779 (E_RNA) where: Base-Base interactions energy: -1222.905 where: short stacking energy: -551.717 Base-Backbone interact. energy: -3.021 local terms energy: -629.890820 where: bonds (distance) C4'-P energy: -130.234 bonds (distance) P-C4' energy: -143.795 flat angles C4'-P-C4' energy: -155.042 flat angles P-C4'-P energy: -73.892 tors. eta vs tors. theta energy: -126.928 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1696.377492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.377492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.577492 (E_RNA) where: Base-Base interactions energy: -962.150 where: short stacking energy: -453.291 Base-Backbone interact. energy: 1.907 local terms energy: -554.334573 where: bonds (distance) C4'-P energy: -135.258 bonds (distance) P-C4' energy: -136.086 flat angles C4'-P-C4' energy: -118.264 flat angles P-C4'-P energy: -76.904 tors. eta vs tors. theta energy: -87.823 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1205.815913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1205.815913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.415913 (E_RNA) where: Base-Base interactions energy: -590.459 where: short stacking energy: -289.468 Base-Backbone interact. energy: -4.856 local terms energy: -488.101037 where: bonds (distance) C4'-P energy: -132.029 bonds (distance) P-C4' energy: -142.336 flat angles C4'-P-C4' energy: -123.700 flat angles P-C4'-P energy: -71.144 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2940.712589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.712589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.512589 (E_RNA) where: Base-Base interactions energy: -1953.284 where: short stacking energy: -851.815 Base-Backbone interact. energy: -3.428 local terms energy: -859.800355 where: bonds (distance) C4'-P energy: -161.073 bonds (distance) P-C4' energy: -159.535 flat angles C4'-P-C4' energy: -178.720 flat angles P-C4'-P energy: -120.075 tors. eta vs tors. theta energy: -240.399 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2920.609891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.609891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.009891 (E_RNA) where: Base-Base interactions energy: -1886.246 where: short stacking energy: -813.021 Base-Backbone interact. energy: -3.696 local terms energy: -865.067350 where: bonds (distance) C4'-P energy: -163.119 bonds (distance) P-C4' energy: -160.580 flat angles C4'-P-C4' energy: -193.173 flat angles P-C4'-P energy: -118.513 tors. eta vs tors. theta energy: -229.682 Dist. restrs. and SS energy: -165.600 (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: 39 Temperature: 1.000000 Total energy: -2738.240732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.240732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.440732 (E_RNA) where: Base-Base interactions energy: -1807.847 where: short stacking energy: -766.368 Base-Backbone interact. energy: -2.645 local terms energy: -808.948513 where: bonds (distance) C4'-P energy: -171.777 bonds (distance) P-C4' energy: -150.747 flat angles C4'-P-C4' energy: -180.955 flat angles P-C4'-P energy: -114.627 tors. eta vs tors. theta energy: -190.843 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2586.328672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.328672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.728672 (E_RNA) where: Base-Base interactions energy: -1697.602 where: short stacking energy: -729.263 Base-Backbone interact. energy: -1.899 local terms energy: -730.227820 where: bonds (distance) C4'-P energy: -135.703 bonds (distance) P-C4' energy: -142.375 flat angles C4'-P-C4' energy: -181.195 flat angles P-C4'-P energy: -93.890 tors. eta vs tors. theta energy: -177.064 Dist. restrs. and SS energy: -156.600 (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: 39 Temperature: 1.100000 Total energy: -2448.129089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.129089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.529089 (E_RNA) where: Base-Base interactions energy: -1535.921 where: short stacking energy: -672.200 Base-Backbone interact. energy: -4.311 local terms energy: -742.297307 where: bonds (distance) C4'-P energy: -141.444 bonds (distance) P-C4' energy: -134.461 flat angles C4'-P-C4' energy: -173.756 flat angles P-C4'-P energy: -115.190 tors. eta vs tors. theta energy: -177.446 Dist. restrs. and SS energy: -165.600 (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: 39 Temperature: 1.150000 Total energy: -2329.588692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.588692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.988692 (E_RNA) where: Base-Base interactions energy: -1519.982 where: short stacking energy: -654.923 Base-Backbone interact. energy: -2.548 local terms energy: -686.457943 where: bonds (distance) C4'-P energy: -146.266 bonds (distance) P-C4' energy: -137.870 flat angles C4'-P-C4' energy: -156.666 flat angles P-C4'-P energy: -81.637 tors. eta vs tors. theta energy: -164.018 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2121.650622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.650622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.850622 (E_RNA) where: Base-Base interactions energy: -1362.819 where: short stacking energy: -590.844 Base-Backbone interact. energy: -3.616 local terms energy: -636.415455 where: bonds (distance) C4'-P energy: -113.396 bonds (distance) P-C4' energy: -150.830 flat angles C4'-P-C4' energy: -130.630 flat angles P-C4'-P energy: -94.918 tors. eta vs tors. theta energy: -146.641 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2129.089955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.089955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.689955 (E_RNA) where: Base-Base interactions energy: -1277.295 where: short stacking energy: -569.617 Base-Backbone interact. energy: 3.758 local terms energy: -670.152204 where: bonds (distance) C4'-P energy: -144.848 bonds (distance) P-C4' energy: -161.133 flat angles C4'-P-C4' energy: -131.749 flat angles P-C4'-P energy: -101.458 tors. eta vs tors. theta energy: -130.964 Dist. restrs. and SS energy: -185.400 (S_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: 39 Temperature: 1.300000 Total energy: -1645.574406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.574406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.974406 (E_RNA) where: Base-Base interactions energy: -879.718 where: short stacking energy: -403.112 Base-Backbone interact. energy: -1.036 local terms energy: -581.219893 where: bonds (distance) C4'-P energy: -131.931 bonds (distance) P-C4' energy: -142.877 flat angles C4'-P-C4' energy: -147.119 flat angles P-C4'-P energy: -81.904 tors. eta vs tors. theta energy: -77.389 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1167.801645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1167.801645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.201645 (E_RNA) where: Base-Base interactions energy: -600.054 where: short stacking energy: -315.351 Base-Backbone interact. energy: -2.261 local terms energy: -444.887012 where: bonds (distance) C4'-P energy: -123.933 bonds (distance) P-C4' energy: -124.383 flat angles C4'-P-C4' energy: -95.503 flat angles P-C4'-P energy: -79.306 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2997.908775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.908775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.108775 (E_RNA) where: Base-Base interactions energy: -1978.073 where: short stacking energy: -889.099 Base-Backbone interact. energy: -0.849 local terms energy: -891.187002 where: bonds (distance) C4'-P energy: -163.619 bonds (distance) P-C4' energy: -169.591 flat angles C4'-P-C4' energy: -182.762 flat angles P-C4'-P energy: -127.258 tors. eta vs tors. theta energy: -247.957 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2949.414957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.414957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.614957 (E_RNA) where: Base-Base interactions energy: -1921.832 where: short stacking energy: -846.991 Base-Backbone interact. energy: 0.235 local terms energy: -855.017975 where: bonds (distance) C4'-P energy: -158.754 bonds (distance) P-C4' energy: -163.281 flat angles C4'-P-C4' energy: -187.052 flat angles P-C4'-P energy: -114.995 tors. eta vs tors. theta energy: -230.936 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2742.981484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.981484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.181484 (E_RNA) where: Base-Base interactions energy: -1818.923 where: short stacking energy: -790.434 Base-Backbone interact. energy: -3.452 local terms energy: -792.806297 where: bonds (distance) C4'-P energy: -158.735 bonds (distance) P-C4' energy: -146.010 flat angles C4'-P-C4' energy: -180.239 flat angles P-C4'-P energy: -108.874 tors. eta vs tors. theta energy: -198.948 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2578.135681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.135681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.735681 (E_RNA) where: Base-Base interactions energy: -1671.876 where: short stacking energy: -698.964 Base-Backbone interact. energy: -1.237 local terms energy: -746.622985 where: bonds (distance) C4'-P energy: -158.686 bonds (distance) P-C4' energy: -140.639 flat angles C4'-P-C4' energy: -166.750 flat angles P-C4'-P energy: -112.139 tors. eta vs tors. theta energy: -168.409 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2466.599235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.599235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.199235 (E_RNA) where: Base-Base interactions energy: -1572.639 where: short stacking energy: -687.439 Base-Backbone interact. energy: -3.803 local terms energy: -722.756772 where: bonds (distance) C4'-P energy: -128.946 bonds (distance) P-C4' energy: -134.634 flat angles C4'-P-C4' energy: -168.915 flat angles P-C4'-P energy: -116.112 tors. eta vs tors. theta energy: -174.151 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2369.228648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.228648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.628648 (E_RNA) where: Base-Base interactions energy: -1527.072 where: short stacking energy: -663.517 Base-Backbone interact. energy: -0.858 local terms energy: -720.698446 where: bonds (distance) C4'-P energy: -146.317 bonds (distance) P-C4' energy: -151.091 flat angles C4'-P-C4' energy: -145.489 flat angles P-C4'-P energy: -97.318 tors. eta vs tors. theta energy: -180.484 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2208.758322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.758322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.358322 (E_RNA) where: Base-Base interactions energy: -1370.345 where: short stacking energy: -625.555 Base-Backbone interact. energy: 7.726 local terms energy: -660.738546 where: bonds (distance) C4'-P energy: -131.974 bonds (distance) P-C4' energy: -130.487 flat angles C4'-P-C4' energy: -162.182 flat angles P-C4'-P energy: -92.838 tors. eta vs tors. theta energy: -143.258 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2038.729370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.729370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.129370 (E_RNA) where: Base-Base interactions energy: -1302.207 where: short stacking energy: -573.237 Base-Backbone interact. energy: -4.487 local terms energy: -611.434778 where: bonds (distance) C4'-P energy: -137.019 bonds (distance) P-C4' energy: -129.018 flat angles C4'-P-C4' energy: -145.608 flat angles P-C4'-P energy: -75.849 tors. eta vs tors. theta energy: -123.942 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1655.311009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.311009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.311009 (E_RNA) where: Base-Base interactions energy: -944.340 where: short stacking energy: -426.442 Base-Backbone interact. energy: 5.812 local terms energy: -536.783515 where: bonds (distance) C4'-P energy: -133.878 bonds (distance) P-C4' energy: -147.111 flat angles C4'-P-C4' energy: -115.528 flat angles P-C4'-P energy: -73.707 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: -180.000 (S_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: 40 Temperature: 1.350000 Total energy: -1162.927072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1162.927072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.127072 (E_RNA) where: Base-Base interactions energy: -571.648 where: short stacking energy: -303.580 Base-Backbone interact. energy: -0.701 local terms energy: -480.777722 where: bonds (distance) C4'-P energy: -127.277 bonds (distance) P-C4' energy: -134.497 flat angles C4'-P-C4' energy: -141.895 flat angles P-C4'-P energy: -62.630 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: -109.800 (S_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: 41 Temperature: 0.900000 Total energy: -2996.177364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.177364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.977364 (E_RNA) where: Base-Base interactions energy: -1989.247 where: short stacking energy: -870.720 Base-Backbone interact. energy: -2.944 local terms energy: -879.786357 where: bonds (distance) C4'-P energy: -174.336 bonds (distance) P-C4' energy: -175.339 flat angles C4'-P-C4' energy: -173.292 flat angles P-C4'-P energy: -127.213 tors. eta vs tors. theta energy: -229.607 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2930.684199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.684199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.684199 (E_RNA) where: Base-Base interactions energy: -1924.771 where: short stacking energy: -843.029 Base-Backbone interact. energy: -3.641 local terms energy: -831.272311 where: bonds (distance) C4'-P energy: -159.663 bonds (distance) P-C4' energy: -150.814 flat angles C4'-P-C4' energy: -184.480 flat angles P-C4'-P energy: -111.693 tors. eta vs tors. theta energy: -224.623 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2743.026181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.026181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.426181 (E_RNA) where: Base-Base interactions energy: -1803.132 where: short stacking energy: -774.751 Base-Backbone interact. energy: -6.896 local terms energy: -803.398291 where: bonds (distance) C4'-P energy: -160.488 bonds (distance) P-C4' energy: -154.835 flat angles C4'-P-C4' energy: -186.672 flat angles P-C4'-P energy: -101.243 tors. eta vs tors. theta energy: -200.160 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2564.058589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.058589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.258589 (E_RNA) where: Base-Base interactions energy: -1665.243 where: short stacking energy: -706.828 Base-Backbone interact. energy: -5.587 local terms energy: -738.428664 where: bonds (distance) C4'-P energy: -144.799 bonds (distance) P-C4' energy: -161.941 flat angles C4'-P-C4' energy: -155.427 flat angles P-C4'-P energy: -108.450 tors. eta vs tors. theta energy: -167.811 Dist. restrs. and SS energy: -154.800 (S_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: 41 Temperature: 1.100000 Total energy: -2470.736619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.736619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.536619 (E_RNA) where: Base-Base interactions energy: -1574.394 where: short stacking energy: -716.003 Base-Backbone interact. energy: -0.850 local terms energy: -735.292141 where: bonds (distance) C4'-P energy: -134.695 bonds (distance) P-C4' energy: -145.948 flat angles C4'-P-C4' energy: -176.140 flat angles P-C4'-P energy: -98.682 tors. eta vs tors. theta energy: -179.827 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. 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: -2351.172123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.172123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.772123 (E_RNA) where: Base-Base interactions energy: -1508.809 where: short stacking energy: -671.909 Base-Backbone interact. energy: -5.414 local terms energy: -723.548349 where: bonds (distance) C4'-P energy: -147.609 bonds (distance) P-C4' energy: -145.413 flat angles C4'-P-C4' energy: -166.843 flat angles P-C4'-P energy: -104.454 tors. eta vs tors. theta energy: -159.230 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: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2227.395727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.395727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.995727 (E_RNA) where: Base-Base interactions energy: -1365.921 where: short stacking energy: -623.310 Base-Backbone interact. energy: 1.724 local terms energy: -677.798693 where: bonds (distance) C4'-P energy: -152.436 bonds (distance) P-C4' energy: -130.807 flat angles C4'-P-C4' energy: -144.589 flat angles P-C4'-P energy: -99.978 tors. eta vs tors. theta energy: -149.989 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2041.308997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.308997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.508997 (E_RNA) where: Base-Base interactions energy: -1255.410 where: short stacking energy: -559.105 Base-Backbone interact. energy: -2.411 local terms energy: -664.688081 where: bonds (distance) C4'-P energy: -118.575 bonds (distance) P-C4' energy: -151.862 flat angles C4'-P-C4' energy: -159.691 flat angles P-C4'-P energy: -109.173 tors. eta vs tors. theta energy: -125.388 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1681.689481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.689481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.289481 (E_RNA) where: Base-Base interactions energy: -926.797 where: short stacking energy: -427.675 Base-Backbone interact. energy: -2.634 local terms energy: -566.858948 where: bonds (distance) C4'-P energy: -131.748 bonds (distance) P-C4' energy: -137.471 flat angles C4'-P-C4' energy: -131.379 flat angles P-C4'-P energy: -88.245 tors. eta vs tors. theta energy: -78.016 Dist. restrs. and SS energy: -185.400 (S_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: 41 Temperature: 1.350000 Total energy: -1197.820565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1197.820565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.420565 (E_RNA) where: Base-Base interactions energy: -592.320 where: short stacking energy: -330.942 Base-Backbone interact. energy: 0.273 local terms energy: -492.373309 where: bonds (distance) C4'-P energy: -135.503 bonds (distance) P-C4' energy: -134.062 flat angles C4'-P-C4' energy: -101.013 flat angles P-C4'-P energy: -73.265 tors. eta vs tors. theta energy: -48.531 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: 42 Temperature: 0.900000 Total energy: -2997.762628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.762628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.762628 (E_RNA) where: Base-Base interactions energy: -2007.352 where: short stacking energy: -889.658 Base-Backbone interact. energy: -6.393 local terms energy: -867.017424 where: bonds (distance) C4'-P energy: -153.043 bonds (distance) P-C4' energy: -163.646 flat angles C4'-P-C4' energy: -178.653 flat angles P-C4'-P energy: -129.913 tors. eta vs tors. theta energy: -241.762 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: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2931.842312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.842312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.042312 (E_RNA) where: Base-Base interactions energy: -1897.747 where: short stacking energy: -813.020 Base-Backbone interact. energy: -2.911 local terms energy: -858.384081 where: bonds (distance) C4'-P energy: -163.270 bonds (distance) P-C4' energy: -173.776 flat angles C4'-P-C4' energy: -193.741 flat angles P-C4'-P energy: -100.596 tors. eta vs tors. theta energy: -227.001 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2702.903501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.903501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.503501 (E_RNA) where: Base-Base interactions energy: -1783.225 where: short stacking energy: -772.821 Base-Backbone interact. energy: -2.464 local terms energy: -785.814405 where: bonds (distance) C4'-P energy: -157.548 bonds (distance) P-C4' energy: -145.070 flat angles C4'-P-C4' energy: -171.650 flat angles P-C4'-P energy: -116.938 tors. eta vs tors. theta energy: -194.608 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: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2531.181092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.181092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.781092 (E_RNA) where: Base-Base interactions energy: -1614.040 where: short stacking energy: -691.858 Base-Backbone interact. energy: -1.495 local terms energy: -757.246111 where: bonds (distance) C4'-P energy: -154.175 bonds (distance) P-C4' energy: -155.044 flat angles C4'-P-C4' energy: -170.833 flat angles P-C4'-P energy: -111.767 tors. eta vs tors. theta energy: -165.427 Dist. restrs. and SS energy: -158.400 (S_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: 42 Temperature: 1.100000 Total energy: -2505.360199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.360199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.760199 (E_RNA) where: Base-Base interactions energy: -1583.752 where: short stacking energy: -711.409 Base-Backbone interact. energy: -2.700 local terms energy: -753.307796 where: bonds (distance) C4'-P energy: -135.804 bonds (distance) P-C4' energy: -143.662 flat angles C4'-P-C4' energy: -176.753 flat angles P-C4'-P energy: -108.656 tors. eta vs tors. theta energy: -188.434 Dist. restrs. and SS energy: -165.600 (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: 42 Temperature: 1.150000 Total energy: -2340.867236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.867236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.467236 (E_RNA) where: Base-Base interactions energy: -1496.076 where: short stacking energy: -634.129 Base-Backbone interact. energy: -0.424 local terms energy: -721.967672 where: bonds (distance) C4'-P energy: -148.111 bonds (distance) P-C4' energy: -158.878 flat angles C4'-P-C4' energy: -154.373 flat angles P-C4'-P energy: -105.618 tors. eta vs tors. theta energy: -154.987 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2206.948085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.948085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.348085 (E_RNA) where: Base-Base interactions energy: -1383.789 where: short stacking energy: -615.864 Base-Backbone interact. energy: -3.750 local terms energy: -635.809736 where: bonds (distance) C4'-P energy: -123.014 bonds (distance) P-C4' energy: -141.108 flat angles C4'-P-C4' energy: -142.555 flat angles P-C4'-P energy: -77.998 tors. eta vs tors. theta energy: -151.134 Dist. restrs. and SS energy: -183.600 (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: 42 Temperature: 1.250000 Total energy: -1991.843941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.843941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.843941 (E_RNA) where: Base-Base interactions energy: -1231.986 where: short stacking energy: -560.297 Base-Backbone interact. energy: -4.771 local terms energy: -638.086777 where: bonds (distance) C4'-P energy: -116.066 bonds (distance) P-C4' energy: -169.136 flat angles C4'-P-C4' energy: -146.397 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -121.049 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: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1622.650946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.250946 (E_RNA) where: Base-Base interactions energy: -887.946 where: short stacking energy: -414.902 Base-Backbone interact. energy: -4.422 local terms energy: -544.883239 where: bonds (distance) C4'-P energy: -139.319 bonds (distance) P-C4' energy: -138.175 flat angles C4'-P-C4' energy: -123.715 flat angles P-C4'-P energy: -80.093 tors. eta vs tors. theta energy: -63.582 Dist. restrs. and SS energy: -185.400 (S_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: 42 Temperature: 1.350000 Total energy: -1097.405106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.405106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.605106 (E_RNA) where: Base-Base interactions energy: -508.488 where: short stacking energy: -290.257 Base-Backbone interact. energy: 2.766 local terms energy: -472.883036 where: bonds (distance) C4'-P energy: -143.034 bonds (distance) P-C4' energy: -155.209 flat angles C4'-P-C4' energy: -105.412 flat angles P-C4'-P energy: -61.506 tors. eta vs tors. theta energy: -7.723 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: 43 Temperature: 0.900000 Total energy: -3022.565554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.565554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.765554 (E_RNA) where: Base-Base interactions energy: -2002.278 where: short stacking energy: -864.280 Base-Backbone interact. energy: -4.732 local terms energy: -887.755583 where: bonds (distance) C4'-P energy: -171.800 bonds (distance) P-C4' energy: -176.814 flat angles C4'-P-C4' energy: -189.376 flat angles P-C4'-P energy: -116.927 tors. eta vs tors. theta energy: -232.839 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: 2, replica: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2965.703789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.703789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.903789 (E_RNA) where: Base-Base interactions energy: -1956.299 where: short stacking energy: -867.194 Base-Backbone interact. energy: 2.105 local terms energy: -838.709405 where: bonds (distance) C4'-P energy: -159.819 bonds (distance) P-C4' energy: -155.661 flat angles C4'-P-C4' energy: -185.104 flat angles P-C4'-P energy: -113.317 tors. eta vs tors. theta energy: -224.808 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2787.438071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.438071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.838071 (E_RNA) where: Base-Base interactions energy: -1832.612 where: short stacking energy: -775.732 Base-Backbone interact. energy: 1.096 local terms energy: -826.322345 where: bonds (distance) C4'-P energy: -162.819 bonds (distance) P-C4' energy: -139.418 flat angles C4'-P-C4' energy: -174.161 flat angles P-C4'-P energy: -125.949 tors. eta vs tors. theta energy: -223.975 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2541.975825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.975825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.775825 (E_RNA) where: Base-Base interactions energy: -1607.756 where: short stacking energy: -714.375 Base-Backbone interact. energy: -1.864 local terms energy: -772.156131 where: bonds (distance) C4'-P energy: -142.646 bonds (distance) P-C4' energy: -150.872 flat angles C4'-P-C4' energy: -176.064 flat angles P-C4'-P energy: -116.277 tors. eta vs tors. theta energy: -186.297 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2436.901913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.901913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.501913 (E_RNA) where: Base-Base interactions energy: -1537.274 where: short stacking energy: -659.329 Base-Backbone interact. energy: -5.561 local terms energy: -735.667694 where: bonds (distance) C4'-P energy: -149.148 bonds (distance) P-C4' energy: -161.113 flat angles C4'-P-C4' energy: -162.023 flat angles P-C4'-P energy: -97.123 tors. eta vs tors. theta energy: -166.260 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. 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: -2325.826135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.826135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.226135 (E_RNA) where: Base-Base interactions energy: -1518.005 where: short stacking energy: -648.468 Base-Backbone interact. energy: -4.210 local terms energy: -683.010720 where: bonds (distance) C4'-P energy: -133.824 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -142.730 flat angles P-C4'-P energy: -102.472 tors. eta vs tors. theta energy: -175.301 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2247.435466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.435466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.035466 (E_RNA) where: Base-Base interactions energy: -1350.264 where: short stacking energy: -610.733 Base-Backbone interact. energy: -0.162 local terms energy: -711.609358 where: bonds (distance) C4'-P energy: -148.401 bonds (distance) P-C4' energy: -131.761 flat angles C4'-P-C4' energy: -169.119 flat angles P-C4'-P energy: -118.497 tors. eta vs tors. theta energy: -143.832 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2004.077409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.077409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.477409 (E_RNA) where: Base-Base interactions energy: -1259.165 where: short stacking energy: -549.285 Base-Backbone interact. energy: -0.439 local terms energy: -623.873673 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -142.754 flat angles C4'-P-C4' energy: -150.241 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -116.162 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1647.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.934727 (E_RNA) where: Base-Base interactions energy: -941.180 where: short stacking energy: -438.287 Base-Backbone interact. energy: 3.119 local terms energy: -525.873975 where: bonds (distance) C4'-P energy: -106.753 bonds (distance) P-C4' energy: -152.656 flat angles C4'-P-C4' energy: -123.729 flat angles P-C4'-P energy: -74.013 tors. eta vs tors. theta energy: -68.724 Dist. restrs. and SS energy: -183.600 (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: 43 Temperature: 1.350000 Total energy: -1137.724227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.724227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.524227 (E_RNA) where: Base-Base interactions energy: -581.088 where: short stacking energy: -301.704 Base-Backbone interact. energy: 5.425 local terms energy: -446.861926 where: bonds (distance) C4'-P energy: -131.879 bonds (distance) P-C4' energy: -150.357 flat angles C4'-P-C4' energy: -101.434 flat angles P-C4'-P energy: -59.476 tors. eta vs tors. theta energy: -3.717 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: 44 Temperature: 0.900000 Total energy: -3032.204564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.204564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.204564 (E_RNA) where: Base-Base interactions energy: -2002.596 where: short stacking energy: -875.664 Base-Backbone interact. energy: -6.969 local terms energy: -896.639502 where: bonds (distance) C4'-P energy: -173.082 bonds (distance) P-C4' energy: -171.011 flat angles C4'-P-C4' energy: -173.709 flat angles P-C4'-P energy: -136.015 tors. eta vs tors. theta energy: -242.823 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2897.964432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.964432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.164432 (E_RNA) where: Base-Base interactions energy: -1876.690 where: short stacking energy: -823.134 Base-Backbone interact. energy: -4.722 local terms energy: -843.752576 where: bonds (distance) C4'-P energy: -169.299 bonds (distance) P-C4' energy: -142.319 flat angles C4'-P-C4' energy: -189.865 flat angles P-C4'-P energy: -126.791 tors. eta vs tors. theta energy: -215.478 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2732.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.203222 (E_RNA) where: Base-Base interactions energy: -1803.234 where: short stacking energy: -787.252 Base-Backbone interact. energy: -3.194 local terms energy: -797.774392 where: bonds (distance) C4'-P energy: -139.234 bonds (distance) P-C4' energy: -156.238 flat angles C4'-P-C4' energy: -187.205 flat angles P-C4'-P energy: -116.374 tors. eta vs tors. theta energy: -198.724 Dist. restrs. and SS energy: -127.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2595.060247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.060247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.060247 (E_RNA) where: Base-Base interactions energy: -1642.344 where: short stacking energy: -730.365 Base-Backbone interact. energy: -5.164 local terms energy: -785.552396 where: bonds (distance) C4'-P energy: -162.603 bonds (distance) P-C4' energy: -151.109 flat angles C4'-P-C4' energy: -166.152 flat angles P-C4'-P energy: -115.368 tors. eta vs tors. theta energy: -190.320 Dist. restrs. and SS energy: -162.000 (S_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: -2483.702661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.702661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.102661 (E_RNA) where: Base-Base interactions energy: -1589.041 where: short stacking energy: -702.125 Base-Backbone interact. energy: -0.938 local terms energy: -773.124032 where: bonds (distance) C4'-P energy: -140.225 bonds (distance) P-C4' energy: -168.137 flat angles C4'-P-C4' energy: -162.967 flat angles P-C4'-P energy: -107.001 tors. eta vs tors. theta energy: -194.794 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2225.348687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.348687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.348687 (E_RNA) where: Base-Base interactions energy: -1365.320 where: short stacking energy: -602.512 Base-Backbone interact. energy: -4.225 local terms energy: -693.803281 where: bonds (distance) C4'-P energy: -141.975 bonds (distance) P-C4' energy: -160.701 flat angles C4'-P-C4' energy: -154.973 flat angles P-C4'-P energy: -82.844 tors. eta vs tors. theta energy: -153.310 Dist. restrs. and SS energy: -162.000 (S_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: 44 Temperature: 1.200000 Total energy: -2236.861129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.861129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.461129 (E_RNA) where: Base-Base interactions energy: -1358.173 where: short stacking energy: -614.584 Base-Backbone interact. energy: 3.001 local terms energy: -696.288426 where: bonds (distance) C4'-P energy: -124.884 bonds (distance) P-C4' energy: -161.753 flat angles C4'-P-C4' energy: -155.481 flat angles P-C4'-P energy: -109.944 tors. eta vs tors. theta energy: -144.227 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1990.991527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.991527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.191527 (E_RNA) where: Base-Base interactions energy: -1238.631 where: short stacking energy: -556.511 Base-Backbone interact. energy: -1.133 local terms energy: -632.427252 where: bonds (distance) C4'-P energy: -141.197 bonds (distance) P-C4' energy: -141.015 flat angles C4'-P-C4' energy: -135.769 flat angles P-C4'-P energy: -98.409 tors. eta vs tors. theta energy: -116.037 Dist. restrs. and SS energy: -118.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1582.303350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.303350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.703350 (E_RNA) where: Base-Base interactions energy: -855.227 where: short stacking energy: -403.337 Base-Backbone interact. energy: -2.809 local terms energy: -540.667252 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -143.261 flat angles C4'-P-C4' energy: -129.780 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: -183.600 (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: 44 Temperature: 1.350000 Total energy: -1218.745009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1218.745009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.345009 (E_RNA) where: Base-Base interactions energy: -630.550 where: short stacking energy: -340.546 Base-Backbone interact. energy: -0.600 local terms energy: -465.194780 where: bonds (distance) C4'-P energy: -132.677 bonds (distance) P-C4' energy: -138.619 flat angles C4'-P-C4' energy: -116.153 flat angles P-C4'-P energy: -84.259 tors. eta vs tors. theta energy: 6.513 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -3025.924664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.924664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.524664 (E_RNA) where: Base-Base interactions energy: -2006.573 where: short stacking energy: -905.477 Base-Backbone interact. energy: -6.117 local terms energy: -890.835180 where: bonds (distance) C4'-P energy: -170.158 bonds (distance) P-C4' energy: -161.425 flat angles C4'-P-C4' energy: -187.564 flat angles P-C4'-P energy: -127.413 tors. eta vs tors. theta energy: -244.277 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2929.462054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.462054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.662054 (E_RNA) where: Base-Base interactions energy: -1890.438 where: short stacking energy: -821.292 Base-Backbone interact. energy: -3.552 local terms energy: -862.672253 where: bonds (distance) C4'-P energy: -174.900 bonds (distance) P-C4' energy: -164.011 flat angles C4'-P-C4' energy: -174.459 flat angles P-C4'-P energy: -129.747 tors. eta vs tors. theta energy: -219.555 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2801.626617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.626617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.426617 (E_RNA) where: Base-Base interactions energy: -1847.510 where: short stacking energy: -810.064 Base-Backbone interact. energy: -4.697 local terms energy: -816.219212 where: bonds (distance) C4'-P energy: -162.545 bonds (distance) P-C4' energy: -154.005 flat angles C4'-P-C4' energy: -179.692 flat angles P-C4'-P energy: -114.336 tors. eta vs tors. theta energy: -205.641 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2594.909182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.909182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.309182 (E_RNA) where: Base-Base interactions energy: -1671.267 where: short stacking energy: -753.131 Base-Backbone interact. energy: -5.743 local terms energy: -752.298715 where: bonds (distance) C4'-P energy: -136.514 bonds (distance) P-C4' energy: -133.137 flat angles C4'-P-C4' energy: -177.689 flat angles P-C4'-P energy: -117.241 tors. eta vs tors. theta energy: -187.718 Dist. restrs. and SS energy: -165.600 (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: -2535.687720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.687720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.687720 (E_RNA) where: Base-Base interactions energy: -1654.356 where: short stacking energy: -750.401 Base-Backbone interact. energy: -2.862 local terms energy: -761.469671 where: bonds (distance) C4'-P energy: -130.455 bonds (distance) P-C4' energy: -147.990 flat angles C4'-P-C4' energy: -173.726 flat angles P-C4'-P energy: -113.940 tors. eta vs tors. theta energy: -195.358 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2298.840416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.840416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.440416 (E_RNA) where: Base-Base interactions energy: -1396.756 where: short stacking energy: -638.023 Base-Backbone interact. energy: -0.647 local terms energy: -716.037534 where: bonds (distance) C4'-P energy: -141.211 bonds (distance) P-C4' energy: -144.937 flat angles C4'-P-C4' energy: -167.348 flat angles P-C4'-P energy: -111.956 tors. eta vs tors. theta energy: -150.587 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2128.102619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.102619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.902619 (E_RNA) where: Base-Base interactions energy: -1317.876 where: short stacking energy: -574.155 Base-Backbone interact. energy: -3.917 local terms energy: -646.109297 where: bonds (distance) C4'-P energy: -130.887 bonds (distance) P-C4' energy: -126.179 flat angles C4'-P-C4' energy: -154.653 flat angles P-C4'-P energy: -97.333 tors. eta vs tors. theta energy: -137.057 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1912.820052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.820052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.820052 (E_RNA) where: Base-Base interactions energy: -1168.563 where: short stacking energy: -507.636 Base-Backbone interact. energy: -2.496 local terms energy: -624.761164 where: bonds (distance) C4'-P energy: -135.075 bonds (distance) P-C4' energy: -143.070 flat angles C4'-P-C4' energy: -143.848 flat angles P-C4'-P energy: -97.441 tors. eta vs tors. theta energy: -105.328 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1570.679878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.679878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.079878 (E_RNA) where: Base-Base interactions energy: -877.020 where: short stacking energy: -420.653 Base-Backbone interact. energy: 1.191 local terms energy: -511.250187 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -128.891 flat angles C4'-P-C4' energy: -126.423 flat angles P-C4'-P energy: -69.137 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: -183.600 (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: 45 Temperature: 1.350000 Total energy: -1194.041083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.041083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.441083 (E_RNA) where: Base-Base interactions energy: -613.214 where: short stacking energy: -346.848 Base-Backbone interact. energy: -0.501 local terms energy: -459.726098 where: bonds (distance) C4'-P energy: -126.466 bonds (distance) P-C4' energy: -116.368 flat angles C4'-P-C4' energy: -124.705 flat angles P-C4'-P energy: -46.147 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -3048.523363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.523363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.923363 (E_RNA) where: Base-Base interactions energy: -2038.884 where: short stacking energy: -907.668 Base-Backbone interact. energy: -2.715 local terms energy: -886.324556 where: bonds (distance) C4'-P energy: -173.957 bonds (distance) P-C4' energy: -153.846 flat angles C4'-P-C4' energy: -189.068 flat angles P-C4'-P energy: -123.567 tors. eta vs tors. theta energy: -245.887 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2941.405424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.405424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.405424 (E_RNA) where: Base-Base interactions energy: -1927.290 where: short stacking energy: -839.623 Base-Backbone interact. energy: -1.922 local terms energy: -841.193478 where: bonds (distance) C4'-P energy: -141.174 bonds (distance) P-C4' energy: -170.140 flat angles C4'-P-C4' energy: -185.401 flat angles P-C4'-P energy: -118.972 tors. eta vs tors. theta energy: -225.507 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2740.652913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.652913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.052913 (E_RNA) where: Base-Base interactions energy: -1774.020 where: short stacking energy: -763.716 Base-Backbone interact. energy: -6.855 local terms energy: -830.177839 where: bonds (distance) C4'-P energy: -153.582 bonds (distance) P-C4' energy: -167.186 flat angles C4'-P-C4' energy: -172.359 flat angles P-C4'-P energy: -128.938 tors. eta vs tors. theta energy: -208.113 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2610.837937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.837937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.037937 (E_RNA) where: Base-Base interactions energy: -1675.818 where: short stacking energy: -705.102 Base-Backbone interact. energy: -4.400 local terms energy: -766.819374 where: bonds (distance) C4'-P energy: -158.716 bonds (distance) P-C4' energy: -135.544 flat angles C4'-P-C4' energy: -185.392 flat angles P-C4'-P energy: -89.845 tors. eta vs tors. theta energy: -197.323 Dist. restrs. and SS energy: -163.800 (S_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: -2492.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.548650 (E_RNA) where: Base-Base interactions energy: -1638.116 where: short stacking energy: -711.901 Base-Backbone interact. energy: 0.041 local terms energy: -732.473454 where: bonds (distance) C4'-P energy: -136.733 bonds (distance) P-C4' energy: -145.102 flat angles C4'-P-C4' energy: -155.845 flat angles P-C4'-P energy: -111.926 tors. eta vs tors. theta energy: -182.867 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2325.959617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.959617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.759617 (E_RNA) where: Base-Base interactions energy: -1439.997 where: short stacking energy: -658.456 Base-Backbone interact. energy: -1.283 local terms energy: -697.480361 where: bonds (distance) C4'-P energy: -132.427 bonds (distance) P-C4' energy: -133.361 flat angles C4'-P-C4' energy: -170.067 flat angles P-C4'-P energy: -112.699 tors. eta vs tors. theta energy: -148.926 Dist. restrs. and SS energy: -187.200 (S_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: 46 Temperature: 1.200000 Total energy: -2039.313670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.313670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.113670 (E_RNA) where: Base-Base interactions energy: -1214.971 where: short stacking energy: -523.952 Base-Backbone interact. energy: -1.486 local terms energy: -653.655936 where: bonds (distance) C4'-P energy: -152.959 bonds (distance) P-C4' energy: -163.773 flat angles C4'-P-C4' energy: -126.352 flat angles P-C4'-P energy: -96.650 tors. eta vs tors. theta energy: -113.922 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1992.158074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.158074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.558074 (E_RNA) where: Base-Base interactions energy: -1197.473 where: short stacking energy: -544.499 Base-Backbone interact. energy: 0.488 local terms energy: -674.573365 where: bonds (distance) C4'-P energy: -153.794 bonds (distance) P-C4' energy: -149.720 flat angles C4'-P-C4' energy: -136.560 flat angles P-C4'-P energy: -109.592 tors. eta vs tors. theta energy: -124.908 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1652.151192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.151192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.751192 (E_RNA) where: Base-Base interactions energy: -915.698 where: short stacking energy: -445.686 Base-Backbone interact. energy: -2.830 local terms energy: -557.223218 where: bonds (distance) C4'-P energy: -125.571 bonds (distance) P-C4' energy: -136.825 flat angles C4'-P-C4' energy: -146.123 flat angles P-C4'-P energy: -88.431 tors. eta vs tors. theta energy: -60.274 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1222.202460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1222.202460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.602460 (E_RNA) where: Base-Base interactions energy: -628.475 where: short stacking energy: -329.656 Base-Backbone interact. energy: -0.200 local terms energy: -472.927710 where: bonds (distance) C4'-P energy: -116.192 bonds (distance) P-C4' energy: -136.071 flat angles C4'-P-C4' energy: -130.411 flat angles P-C4'-P energy: -68.022 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -3018.980773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.980773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.580773 (E_RNA) where: Base-Base interactions energy: -2027.405 where: short stacking energy: -874.886 Base-Backbone interact. energy: -5.201 local terms energy: -863.974414 where: bonds (distance) C4'-P energy: -158.016 bonds (distance) P-C4' energy: -145.554 flat angles C4'-P-C4' energy: -188.448 flat angles P-C4'-P energy: -131.769 tors. eta vs tors. theta energy: -240.187 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: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2923.835447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.835447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.235447 (E_RNA) where: Base-Base interactions energy: -1912.264 where: short stacking energy: -829.193 Base-Backbone interact. energy: -6.915 local terms energy: -839.056243 where: bonds (distance) C4'-P energy: -153.372 bonds (distance) P-C4' energy: -164.012 flat angles C4'-P-C4' energy: -176.668 flat angles P-C4'-P energy: -126.710 tors. eta vs tors. theta energy: -218.294 Dist. restrs. and SS energy: -165.600 (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: 47 Temperature: 1.000000 Total energy: -2738.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2738.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.372878 (E_RNA) where: Base-Base interactions energy: -1796.135 where: short stacking energy: -734.664 Base-Backbone interact. energy: -5.432 local terms energy: -805.806020 where: bonds (distance) C4'-P energy: -156.495 bonds (distance) P-C4' energy: -150.504 flat angles C4'-P-C4' energy: -182.886 flat angles P-C4'-P energy: -118.356 tors. eta vs tors. theta energy: -197.565 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2615.287037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.287037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.087037 (E_RNA) where: Base-Base interactions energy: -1692.270 where: short stacking energy: -742.750 Base-Backbone interact. energy: -0.995 local terms energy: -761.822232 where: bonds (distance) C4'-P energy: -133.914 bonds (distance) P-C4' energy: -145.543 flat angles C4'-P-C4' energy: -177.782 flat angles P-C4'-P energy: -112.761 tors. eta vs tors. theta energy: -191.821 Dist. restrs. and SS energy: -160.200 (S_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: 47 Temperature: 1.100000 Total energy: -2528.333399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.333399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.933399 (E_RNA) where: Base-Base interactions energy: -1658.734 where: short stacking energy: -714.846 Base-Backbone interact. energy: -3.247 local terms energy: -743.952752 where: bonds (distance) C4'-P energy: -149.806 bonds (distance) P-C4' energy: -136.873 flat angles C4'-P-C4' energy: -158.369 flat angles P-C4'-P energy: -113.751 tors. eta vs tors. theta energy: -185.153 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: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2356.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.417112 (E_RNA) where: Base-Base interactions energy: -1468.922 where: short stacking energy: -653.232 Base-Backbone interact. energy: 0.575 local terms energy: -708.070028 where: bonds (distance) C4'-P energy: -133.436 bonds (distance) P-C4' energy: -141.620 flat angles C4'-P-C4' energy: -174.311 flat angles P-C4'-P energy: -96.721 tors. eta vs tors. theta energy: -161.982 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1998.573822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.573822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.973822 (E_RNA) where: Base-Base interactions energy: -1179.981 where: short stacking energy: -542.220 Base-Backbone interact. energy: -2.955 local terms energy: -650.037912 where: bonds (distance) C4'-P energy: -127.163 bonds (distance) P-C4' energy: -154.246 flat angles C4'-P-C4' energy: -145.034 flat angles P-C4'-P energy: -102.588 tors. eta vs tors. theta energy: -121.007 Dist. restrs. and SS energy: -165.600 (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: 47 Temperature: 1.250000 Total energy: -1989.931745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.931745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.531745 (E_RNA) where: Base-Base interactions energy: -1238.774 where: short stacking energy: -578.164 Base-Backbone interact. energy: 4.105 local terms energy: -641.862638 where: bonds (distance) C4'-P energy: -126.648 bonds (distance) P-C4' energy: -129.205 flat angles C4'-P-C4' energy: -156.211 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -138.888 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: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1598.236825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.236825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.436825 (E_RNA) where: Base-Base interactions energy: -868.566 where: short stacking energy: -396.263 Base-Backbone interact. energy: -0.494 local terms energy: -547.376617 where: bonds (distance) C4'-P energy: -153.145 bonds (distance) P-C4' energy: -135.059 flat angles C4'-P-C4' energy: -119.826 flat angles P-C4'-P energy: -72.640 tors. eta vs tors. theta energy: -66.706 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1203.410844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.410844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.010844 (E_RNA) where: Base-Base interactions energy: -610.165 where: short stacking energy: -308.592 Base-Backbone interact. energy: -3.916 local terms energy: -466.929673 where: bonds (distance) C4'-P energy: -140.145 bonds (distance) P-C4' energy: -116.822 flat angles C4'-P-C4' energy: -127.969 flat angles P-C4'-P energy: -61.278 tors. eta vs tors. theta energy: -20.717 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -3004.506226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.506226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.906226 (E_RNA) where: Base-Base interactions energy: -1983.790 where: short stacking energy: -849.859 Base-Backbone interact. energy: -4.827 local terms energy: -895.288966 where: bonds (distance) C4'-P energy: -162.319 bonds (distance) P-C4' energy: -172.764 flat angles C4'-P-C4' energy: -185.581 flat angles P-C4'-P energy: -131.259 tors. eta vs tors. theta energy: -243.365 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2907.622961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2907.622961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.622961 (E_RNA) where: Base-Base interactions energy: -1863.736 where: short stacking energy: -812.943 Base-Backbone interact. energy: -0.383 local terms energy: -872.504392 where: bonds (distance) C4'-P energy: -151.856 bonds (distance) P-C4' energy: -178.170 flat angles C4'-P-C4' energy: -186.961 flat angles P-C4'-P energy: -125.697 tors. eta vs tors. theta energy: -229.821 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2735.118921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.118921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.518921 (E_RNA) where: Base-Base interactions energy: -1802.673 where: short stacking energy: -754.502 Base-Backbone interact. energy: -4.608 local terms energy: -789.238583 where: bonds (distance) C4'-P energy: -154.270 bonds (distance) P-C4' energy: -148.320 flat angles C4'-P-C4' energy: -176.882 flat angles P-C4'-P energy: -113.017 tors. eta vs tors. theta energy: -196.749 Dist. restrs. and SS energy: -138.600 (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: 48 Temperature: 1.050000 Total energy: -2578.599503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.599503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.399503 (E_RNA) where: Base-Base interactions energy: -1643.307 where: short stacking energy: -714.022 Base-Backbone interact. energy: -5.867 local terms energy: -769.226430 where: bonds (distance) C4'-P energy: -150.840 bonds (distance) P-C4' energy: -152.467 flat angles C4'-P-C4' energy: -168.622 flat angles P-C4'-P energy: -106.761 tors. eta vs tors. theta energy: -190.536 Dist. restrs. and SS energy: -160.200 (S_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: 48 Temperature: 1.100000 Total energy: -2510.661039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.661039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.061039 (E_RNA) where: Base-Base interactions energy: -1627.330 where: short stacking energy: -689.343 Base-Backbone interact. energy: 1.124 local terms energy: -763.855211 where: bonds (distance) C4'-P energy: -151.752 bonds (distance) P-C4' energy: -164.647 flat angles C4'-P-C4' energy: -157.843 flat angles P-C4'-P energy: -103.721 tors. eta vs tors. theta energy: -185.893 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2412.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.309572 (E_RNA) where: Base-Base interactions energy: -1519.472 where: short stacking energy: -703.547 Base-Backbone interact. energy: 3.448 local terms energy: -709.285624 where: bonds (distance) C4'-P energy: -122.892 bonds (distance) P-C4' energy: -140.291 flat angles C4'-P-C4' energy: -159.744 flat angles P-C4'-P energy: -112.165 tors. eta vs tors. theta energy: -174.193 Dist. restrs. and SS energy: -187.200 (S_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: 48 Temperature: 1.200000 Total energy: -2047.999539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.999539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.199539 (E_RNA) where: Base-Base interactions energy: -1224.417 where: short stacking energy: -580.070 Base-Backbone interact. energy: -3.203 local terms energy: -647.579168 where: bonds (distance) C4'-P energy: -130.325 bonds (distance) P-C4' energy: -127.474 flat angles C4'-P-C4' energy: -155.397 flat angles P-C4'-P energy: -100.443 tors. eta vs tors. theta energy: -133.940 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2006.683960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.683960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.083960 (E_RNA) where: Base-Base interactions energy: -1251.978 where: short stacking energy: -523.763 Base-Backbone interact. energy: -1.703 local terms energy: -632.403296 where: bonds (distance) C4'-P energy: -144.684 bonds (distance) P-C4' energy: -114.388 flat angles C4'-P-C4' energy: -153.138 flat angles P-C4'-P energy: -100.574 tors. eta vs tors. theta energy: -119.620 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1549.339311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.339311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.539311 (E_RNA) where: Base-Base interactions energy: -803.041 where: short stacking energy: -381.457 Base-Backbone interact. energy: 1.704 local terms energy: -566.201900 where: bonds (distance) C4'-P energy: -119.531 bonds (distance) P-C4' energy: -151.652 flat angles C4'-P-C4' energy: -138.945 flat angles P-C4'-P energy: -85.958 tors. eta vs tors. theta energy: -70.116 Dist. restrs. and SS energy: -181.800 (S_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: 48 Temperature: 1.350000 Total energy: -1199.118782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.118782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.918782 (E_RNA) where: Base-Base interactions energy: -619.693 where: short stacking energy: -332.413 Base-Backbone interact. energy: 0.945 local terms energy: -465.171291 where: bonds (distance) C4'-P energy: -110.086 bonds (distance) P-C4' energy: -152.701 flat angles C4'-P-C4' energy: -117.783 flat angles P-C4'-P energy: -62.864 tors. eta vs tors. theta energy: -21.736 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: 49 Temperature: 0.900000 Total energy: -3016.468149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.468149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.268149 (E_RNA) where: Base-Base interactions energy: -1981.517 where: short stacking energy: -865.639 Base-Backbone interact. energy: 0.873 local terms energy: -911.623600 where: bonds (distance) C4'-P energy: -175.238 bonds (distance) P-C4' energy: -177.865 flat angles C4'-P-C4' energy: -193.509 flat angles P-C4'-P energy: -118.676 tors. eta vs tors. theta energy: -246.336 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2955.842283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.842283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.042283 (E_RNA) where: Base-Base interactions energy: -1924.349 where: short stacking energy: -858.131 Base-Backbone interact. energy: -3.863 local terms energy: -854.830558 where: bonds (distance) C4'-P energy: -168.396 bonds (distance) P-C4' energy: -163.455 flat angles C4'-P-C4' energy: -179.144 flat angles P-C4'-P energy: -119.395 tors. eta vs tors. theta energy: -224.440 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2739.637960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.637960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.237960 (E_RNA) where: Base-Base interactions energy: -1810.615 where: short stacking energy: -751.003 Base-Backbone interact. energy: -1.324 local terms energy: -787.298548 where: bonds (distance) C4'-P energy: -149.573 bonds (distance) P-C4' energy: -152.358 flat angles C4'-P-C4' energy: -180.476 flat angles P-C4'-P energy: -114.823 tors. eta vs tors. theta energy: -190.068 Dist. restrs. and SS energy: -140.400 (S_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: 49 Temperature: 1.050000 Total energy: -2624.669449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.669449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.469449 (E_RNA) where: Base-Base interactions energy: -1668.692 where: short stacking energy: -721.351 Base-Backbone interact. energy: 0.150 local terms energy: -795.927422 where: bonds (distance) C4'-P energy: -163.811 bonds (distance) P-C4' energy: -148.814 flat angles C4'-P-C4' energy: -166.877 flat angles P-C4'-P energy: -117.540 tors. eta vs tors. theta energy: -198.885 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2516.898845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.898845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.898845 (E_RNA) where: Base-Base interactions energy: -1665.103 where: short stacking energy: -718.946 Base-Backbone interact. energy: 1.024 local terms energy: -735.820256 where: bonds (distance) C4'-P energy: -112.763 bonds (distance) P-C4' energy: -147.302 flat angles C4'-P-C4' energy: -177.748 flat angles P-C4'-P energy: -104.716 tors. eta vs tors. theta energy: -193.291 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2412.803485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.803485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.603485 (E_RNA) where: Base-Base interactions energy: -1503.528 where: short stacking energy: -670.096 Base-Backbone interact. energy: -3.210 local terms energy: -718.865840 where: bonds (distance) C4'-P energy: -148.796 bonds (distance) P-C4' energy: -139.052 flat angles C4'-P-C4' energy: -163.120 flat angles P-C4'-P energy: -101.686 tors. eta vs tors. theta energy: -166.212 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2051.509401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.509401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.709401 (E_RNA) where: Base-Base interactions energy: -1260.148 where: short stacking energy: -568.326 Base-Backbone interact. energy: -3.762 local terms energy: -614.799884 where: bonds (distance) C4'-P energy: -123.674 bonds (distance) P-C4' energy: -137.369 flat angles C4'-P-C4' energy: -143.034 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -118.533 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2014.921430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.921430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.921430 (E_RNA) where: Base-Base interactions energy: -1265.456 where: short stacking energy: -557.164 Base-Backbone interact. energy: -3.785 local terms energy: -628.680651 where: bonds (distance) C4'-P energy: -124.883 bonds (distance) P-C4' energy: -142.899 flat angles C4'-P-C4' energy: -135.779 flat angles P-C4'-P energy: -93.526 tors. eta vs tors. theta energy: -131.594 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: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1554.881738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.881738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.481738 (E_RNA) where: Base-Base interactions energy: -852.800 where: short stacking energy: -417.779 Base-Backbone interact. energy: -1.254 local terms energy: -515.427306 where: bonds (distance) C4'-P energy: -114.915 bonds (distance) P-C4' energy: -139.261 flat angles C4'-P-C4' energy: -133.545 flat angles P-C4'-P energy: -60.636 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: -185.400 (S_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: 49 Temperature: 1.350000 Total energy: -1130.601322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.601322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.001322 (E_RNA) where: Base-Base interactions energy: -575.370 where: short stacking energy: -308.473 Base-Backbone interact. energy: 9.240 local terms energy: -443.872065 where: bonds (distance) C4'-P energy: -115.548 bonds (distance) P-C4' energy: -128.595 flat angles C4'-P-C4' energy: -109.867 flat angles P-C4'-P energy: -65.448 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2974.287895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.287895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.887895 (E_RNA) where: Base-Base interactions energy: -1955.981 where: short stacking energy: -857.702 Base-Backbone interact. energy: -4.504 local terms energy: -891.402836 where: bonds (distance) C4'-P energy: -155.714 bonds (distance) P-C4' energy: -191.039 flat angles C4'-P-C4' energy: -181.426 flat angles P-C4'-P energy: -118.507 tors. eta vs tors. theta energy: -244.717 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2947.725920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.725920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.525920 (E_RNA) where: Base-Base interactions energy: -1917.324 where: short stacking energy: -833.134 Base-Backbone interact. energy: -6.305 local terms energy: -854.896645 where: bonds (distance) C4'-P energy: -163.031 bonds (distance) P-C4' energy: -174.010 flat angles C4'-P-C4' energy: -186.080 flat angles P-C4'-P energy: -114.087 tors. eta vs tors. theta energy: -217.689 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2716.268127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.268127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.868127 (E_RNA) where: Base-Base interactions energy: -1795.426 where: short stacking energy: -753.592 Base-Backbone interact. energy: -1.441 local terms energy: -779.000843 where: bonds (distance) C4'-P energy: -147.001 bonds (distance) P-C4' energy: -148.298 flat angles C4'-P-C4' energy: -161.412 flat angles P-C4'-P energy: -124.996 tors. eta vs tors. theta energy: -197.294 Dist. restrs. and SS energy: -140.400 (S_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: 50 Temperature: 1.050000 Total energy: -2654.739634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.739634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.539634 (E_RNA) where: Base-Base interactions energy: -1674.840 where: short stacking energy: -746.153 Base-Backbone interact. energy: 0.630 local terms energy: -820.329363 where: bonds (distance) C4'-P energy: -155.392 bonds (distance) P-C4' energy: -156.703 flat angles C4'-P-C4' energy: -189.030 flat angles P-C4'-P energy: -124.371 tors. eta vs tors. theta energy: -194.833 Dist. restrs. and SS energy: -160.200 (S_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: 50 Temperature: 1.100000 Total energy: -2494.411512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.411512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.811512 (E_RNA) where: Base-Base interactions energy: -1628.380 where: short stacking energy: -681.880 Base-Backbone interact. energy: 6.393 local terms energy: -751.824743 where: bonds (distance) C4'-P energy: -146.028 bonds (distance) P-C4' energy: -156.873 flat angles C4'-P-C4' energy: -164.821 flat angles P-C4'-P energy: -108.041 tors. eta vs tors. theta energy: -176.060 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2394.161424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.161424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.961424 (E_RNA) where: Base-Base interactions energy: -1488.849 where: short stacking energy: -673.853 Base-Backbone interact. energy: 1.168 local terms energy: -719.280862 where: bonds (distance) C4'-P energy: -138.632 bonds (distance) P-C4' energy: -153.159 flat angles C4'-P-C4' energy: -161.919 flat angles P-C4'-P energy: -96.497 tors. eta vs tors. theta energy: -169.074 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -2147.982963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.982963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.982963 (E_RNA) where: Base-Base interactions energy: -1353.066 where: short stacking energy: -592.866 Base-Backbone interact. energy: -0.233 local terms energy: -677.683847 where: bonds (distance) C4'-P energy: -135.865 bonds (distance) P-C4' energy: -130.015 flat angles C4'-P-C4' energy: -160.831 flat angles P-C4'-P energy: -98.456 tors. eta vs tors. theta energy: -152.517 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1998.482175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.482175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.882175 (E_RNA) where: Base-Base interactions energy: -1187.542 where: short stacking energy: -536.117 Base-Backbone interact. energy: 1.292 local terms energy: -646.632589 where: bonds (distance) C4'-P energy: -152.974 bonds (distance) P-C4' energy: -154.430 flat angles C4'-P-C4' energy: -133.350 flat angles P-C4'-P energy: -89.531 tors. eta vs tors. theta energy: -116.347 Dist. restrs. and SS energy: -165.600 (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: 50 Temperature: 1.300000 Total energy: -1642.840360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.840360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1461.040360 (E_RNA) where: Base-Base interactions energy: -940.177 where: short stacking energy: -432.705 Base-Backbone interact. energy: 1.551 local terms energy: -522.414559 where: bonds (distance) C4'-P energy: -123.350 bonds (distance) P-C4' energy: -139.694 flat angles C4'-P-C4' energy: -127.874 flat angles P-C4'-P energy: -79.631 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: -181.800 (S_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: 50 Temperature: 1.350000 Total energy: -1149.213474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1149.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.213474 (E_RNA) where: Base-Base interactions energy: -559.303 where: short stacking energy: -328.097 Base-Backbone interact. energy: 4.444 local terms energy: -477.354687 where: bonds (distance) C4'-P energy: -140.957 bonds (distance) P-C4' energy: -116.182 flat angles C4'-P-C4' energy: -115.762 flat angles P-C4'-P energy: -78.352 tors. eta vs tors. theta energy: -26.102 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: 51 Temperature: 0.900000 Total energy: -3049.799624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.799624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.399624 (E_RNA) where: Base-Base interactions energy: -2035.999 where: short stacking energy: -883.610 Base-Backbone interact. energy: -0.150 local terms energy: -891.250440 where: bonds (distance) C4'-P energy: -166.505 bonds (distance) P-C4' energy: -163.794 flat angles C4'-P-C4' energy: -189.118 flat angles P-C4'-P energy: -122.354 tors. eta vs tors. theta energy: -249.480 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: 2, replica: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2952.591521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.591521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.591521 (E_RNA) where: Base-Base interactions energy: -1941.750 where: short stacking energy: -821.276 Base-Backbone interact. energy: -5.754 local terms energy: -834.087531 where: bonds (distance) C4'-P energy: -163.325 bonds (distance) P-C4' energy: -165.080 flat angles C4'-P-C4' energy: -175.324 flat angles P-C4'-P energy: -109.291 tors. eta vs tors. theta energy: -221.068 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2731.190838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.190838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.390838 (E_RNA) where: Base-Base interactions energy: -1810.233 where: short stacking energy: -781.176 Base-Backbone interact. energy: -1.800 local terms energy: -782.357457 where: bonds (distance) C4'-P energy: -146.877 bonds (distance) P-C4' energy: -151.779 flat angles C4'-P-C4' energy: -179.115 flat angles P-C4'-P energy: -119.114 tors. eta vs tors. theta energy: -185.473 Dist. restrs. and SS energy: -136.800 (S_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: 51 Temperature: 1.050000 Total energy: -2630.272004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.272004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.672004 (E_RNA) where: Base-Base interactions energy: -1677.983 where: short stacking energy: -702.749 Base-Backbone interact. energy: -0.568 local terms energy: -786.121289 where: bonds (distance) C4'-P energy: -156.597 bonds (distance) P-C4' energy: -157.797 flat angles C4'-P-C4' energy: -183.397 flat angles P-C4'-P energy: -94.205 tors. eta vs tors. theta energy: -194.125 Dist. restrs. and SS energy: -165.600 (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: 51 Temperature: 1.100000 Total energy: -2549.877802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.877802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.277802 (E_RNA) where: Base-Base interactions energy: -1662.723 where: short stacking energy: -691.227 Base-Backbone interact. energy: -4.754 local terms energy: -761.801454 where: bonds (distance) C4'-P energy: -132.764 bonds (distance) P-C4' energy: -147.193 flat angles C4'-P-C4' energy: -174.965 flat angles P-C4'-P energy: -106.562 tors. eta vs tors. theta energy: -200.318 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2418.230433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.230433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.830433 (E_RNA) where: Base-Base interactions energy: -1512.683 where: short stacking energy: -703.105 Base-Backbone interact. energy: -1.679 local terms energy: -718.468640 where: bonds (distance) C4'-P energy: -127.609 bonds (distance) P-C4' energy: -144.598 flat angles C4'-P-C4' energy: -152.375 flat angles P-C4'-P energy: -106.872 tors. eta vs tors. theta energy: -187.015 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2165.630833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.630833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.230833 (E_RNA) where: Base-Base interactions energy: -1366.767 where: short stacking energy: -635.630 Base-Backbone interact. energy: -3.285 local terms energy: -673.179517 where: bonds (distance) C4'-P energy: -121.312 bonds (distance) P-C4' energy: -144.986 flat angles C4'-P-C4' energy: -147.834 flat angles P-C4'-P energy: -97.908 tors. eta vs tors. theta energy: -161.139 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1900.201291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.201291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.401291 (E_RNA) where: Base-Base interactions energy: -1109.120 where: short stacking energy: -508.222 Base-Backbone interact. energy: 0.988 local terms energy: -619.269242 where: bonds (distance) C4'-P energy: -148.373 bonds (distance) P-C4' energy: -162.173 flat angles C4'-P-C4' energy: -134.982 flat angles P-C4'-P energy: -89.941 tors. eta vs tors. theta energy: -83.801 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1659.773894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.773894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1477.973894 (E_RNA) where: Base-Base interactions energy: -947.751 where: short stacking energy: -440.100 Base-Backbone interact. energy: -1.210 local terms energy: -529.012830 where: bonds (distance) C4'-P energy: -116.168 bonds (distance) P-C4' energy: -130.706 flat angles C4'-P-C4' energy: -139.429 flat angles P-C4'-P energy: -89.314 tors. eta vs tors. theta energy: -53.396 Dist. restrs. and SS energy: -181.800 (S_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: 51 Temperature: 1.350000 Total energy: -1136.184226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.184226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.384226 (E_RNA) where: Base-Base interactions energy: -557.803 where: short stacking energy: -291.444 Base-Backbone interact. energy: 4.410 local terms energy: -463.991202 where: bonds (distance) C4'-P energy: -134.974 bonds (distance) P-C4' energy: -136.934 flat angles C4'-P-C4' energy: -109.868 flat angles P-C4'-P energy: -57.956 tors. eta vs tors. theta energy: -24.258 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: 52 Temperature: 0.900000 Total energy: -3034.854004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.854004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.654004 (E_RNA) where: Base-Base interactions energy: -2012.174 where: short stacking energy: -859.917 Base-Backbone interact. energy: -8.880 local terms energy: -889.599381 where: bonds (distance) C4'-P energy: -163.300 bonds (distance) P-C4' energy: -163.235 flat angles C4'-P-C4' energy: -187.736 flat angles P-C4'-P energy: -122.824 tors. eta vs tors. theta energy: -252.505 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2943.251559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.251559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.251559 (E_RNA) where: Base-Base interactions energy: -1939.990 where: short stacking energy: -832.526 Base-Backbone interact. energy: -3.194 local terms energy: -829.067136 where: bonds (distance) C4'-P energy: -148.226 bonds (distance) P-C4' energy: -159.862 flat angles C4'-P-C4' energy: -180.765 flat angles P-C4'-P energy: -125.066 tors. eta vs tors. theta energy: -215.148 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2729.138969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.138969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.738969 (E_RNA) where: Base-Base interactions energy: -1806.901 where: short stacking energy: -789.025 Base-Backbone interact. energy: -1.515 local terms energy: -780.323377 where: bonds (distance) C4'-P energy: -159.760 bonds (distance) P-C4' energy: -148.754 flat angles C4'-P-C4' energy: -166.904 flat angles P-C4'-P energy: -111.358 tors. eta vs tors. theta energy: -193.547 Dist. restrs. and SS energy: -140.400 (S_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: 52 Temperature: 1.050000 Total energy: -2645.742798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.742798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.742798 (E_RNA) where: Base-Base interactions energy: -1689.763 where: short stacking energy: -720.953 Base-Backbone interact. energy: -0.839 local terms energy: -793.141218 where: bonds (distance) C4'-P energy: -150.379 bonds (distance) P-C4' energy: -157.213 flat angles C4'-P-C4' energy: -178.155 flat angles P-C4'-P energy: -126.885 tors. eta vs tors. theta energy: -180.509 Dist. restrs. and SS energy: -162.000 (S_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: -2507.966576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.966576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.766576 (E_RNA) where: Base-Base interactions energy: -1638.628 where: short stacking energy: -669.700 Base-Backbone interact. energy: -3.145 local terms energy: -750.993795 where: bonds (distance) C4'-P energy: -154.067 bonds (distance) P-C4' energy: -156.774 flat angles C4'-P-C4' energy: -170.446 flat angles P-C4'-P energy: -93.971 tors. eta vs tors. theta energy: -175.736 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: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2445.299010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.299010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.699010 (E_RNA) where: Base-Base interactions energy: -1504.504 where: short stacking energy: -693.343 Base-Backbone interact. energy: -3.252 local terms energy: -753.942981 where: bonds (distance) C4'-P energy: -148.735 bonds (distance) P-C4' energy: -144.514 flat angles C4'-P-C4' energy: -172.243 flat angles P-C4'-P energy: -101.241 tors. eta vs tors. theta energy: -187.209 Dist. restrs. and SS energy: -183.600 (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: 52 Temperature: 1.200000 Total energy: -2134.512641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.512641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.112641 (E_RNA) where: Base-Base interactions energy: -1341.772 where: short stacking energy: -601.355 Base-Backbone interact. energy: 0.050 local terms energy: -670.390751 where: bonds (distance) C4'-P energy: -134.696 bonds (distance) P-C4' energy: -139.253 flat angles C4'-P-C4' energy: -155.742 flat angles P-C4'-P energy: -93.074 tors. eta vs tors. theta energy: -147.626 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1926.781956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.781956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.581956 (E_RNA) where: Base-Base interactions energy: -1151.845 where: short stacking energy: -520.211 Base-Backbone interact. energy: 2.514 local terms energy: -608.251299 where: bonds (distance) C4'-P energy: -142.399 bonds (distance) P-C4' energy: -138.170 flat angles C4'-P-C4' energy: -150.631 flat angles P-C4'-P energy: -90.858 tors. eta vs tors. theta energy: -86.193 Dist. restrs. and SS energy: -169.200 (S_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: 52 Temperature: 1.300000 Total energy: -1657.589702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.589702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.789702 (E_RNA) where: Base-Base interactions energy: -939.036 where: short stacking energy: -433.107 Base-Backbone interact. energy: -1.763 local terms energy: -534.991307 where: bonds (distance) C4'-P energy: -127.532 bonds (distance) P-C4' energy: -137.225 flat angles C4'-P-C4' energy: -126.010 flat angles P-C4'-P energy: -86.508 tors. eta vs tors. theta energy: -57.718 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1154.701044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.701044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.701044 (E_RNA) where: Base-Base interactions energy: -571.699 where: short stacking energy: -323.485 Base-Backbone interact. energy: -5.597 local terms energy: -460.405409 where: bonds (distance) C4'-P energy: -117.268 bonds (distance) P-C4' energy: -121.171 flat angles C4'-P-C4' energy: -115.128 flat angles P-C4'-P energy: -75.136 tors. eta vs tors. theta energy: -31.703 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: 53 Temperature: 0.900000 Total energy: -3007.067386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3007.067386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.867386 (E_RNA) where: Base-Base interactions energy: -1997.447 where: short stacking energy: -885.990 Base-Backbone interact. energy: -3.254 local terms energy: -882.166696 where: bonds (distance) C4'-P energy: -161.790 bonds (distance) P-C4' energy: -164.008 flat angles C4'-P-C4' energy: -180.550 flat angles P-C4'-P energy: -122.049 tors. eta vs tors. theta energy: -253.770 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2965.860307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.860307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.060307 (E_RNA) where: Base-Base interactions energy: -1920.840 where: short stacking energy: -819.929 Base-Backbone interact. energy: -2.883 local terms energy: -869.337036 where: bonds (distance) C4'-P energy: -151.076 bonds (distance) P-C4' energy: -167.187 flat angles C4'-P-C4' energy: -194.563 flat angles P-C4'-P energy: -124.941 tors. eta vs tors. theta energy: -231.570 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2726.850728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.850728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.050728 (E_RNA) where: Base-Base interactions energy: -1754.777 where: short stacking energy: -776.327 Base-Backbone interact. energy: 0.286 local terms energy: -835.559199 where: bonds (distance) C4'-P energy: -150.248 bonds (distance) P-C4' energy: -181.919 flat angles C4'-P-C4' energy: -174.896 flat angles P-C4'-P energy: -126.777 tors. eta vs tors. theta energy: -201.720 Dist. restrs. and SS energy: -136.800 (S_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: 53 Temperature: 1.050000 Total energy: -2644.226329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.226329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.626329 (E_RNA) where: Base-Base interactions energy: -1712.265 where: short stacking energy: -731.804 Base-Backbone interact. energy: 1.104 local terms energy: -767.465768 where: bonds (distance) C4'-P energy: -141.658 bonds (distance) P-C4' energy: -151.754 flat angles C4'-P-C4' energy: -173.186 flat angles P-C4'-P energy: -107.813 tors. eta vs tors. theta energy: -193.055 Dist. restrs. and SS energy: -165.600 (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: 53 Temperature: 1.100000 Total energy: -2515.031864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.031864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.031864 (E_RNA) where: Base-Base interactions energy: -1665.752 where: short stacking energy: -724.544 Base-Backbone interact. energy: 2.809 local terms energy: -735.088690 where: bonds (distance) C4'-P energy: -145.684 bonds (distance) P-C4' energy: -149.320 flat angles C4'-P-C4' energy: -156.993 flat angles P-C4'-P energy: -97.425 tors. eta vs tors. theta energy: -185.666 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2425.047187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.047187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.847187 (E_RNA) where: Base-Base interactions energy: -1486.650 where: short stacking energy: -661.093 Base-Backbone interact. energy: -2.481 local terms energy: -757.716602 where: bonds (distance) C4'-P energy: -152.119 bonds (distance) P-C4' energy: -148.042 flat angles C4'-P-C4' energy: -173.276 flat angles P-C4'-P energy: -123.388 tors. eta vs tors. theta energy: -160.892 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2069.743692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.743692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.343692 (E_RNA) where: Base-Base interactions energy: -1316.101 where: short stacking energy: -554.578 Base-Backbone interact. energy: -0.142 local terms energy: -631.100424 where: bonds (distance) C4'-P energy: -126.758 bonds (distance) P-C4' energy: -142.179 flat angles C4'-P-C4' energy: -158.360 flat angles P-C4'-P energy: -82.288 tors. eta vs tors. theta energy: -121.515 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1950.806213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.806213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.606213 (E_RNA) where: Base-Base interactions energy: -1163.568 where: short stacking energy: -516.821 Base-Backbone interact. energy: 2.076 local terms energy: -620.114338 where: bonds (distance) C4'-P energy: -136.469 bonds (distance) P-C4' energy: -144.876 flat angles C4'-P-C4' energy: -139.712 flat angles P-C4'-P energy: -95.189 tors. eta vs tors. theta energy: -103.868 Dist. restrs. and SS energy: -169.200 (S_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: -1704.992431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.992431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.192431 (E_RNA) where: Base-Base interactions energy: -955.309 where: short stacking energy: -425.716 Base-Backbone interact. energy: -0.661 local terms energy: -567.222615 where: bonds (distance) C4'-P energy: -133.585 bonds (distance) P-C4' energy: -135.608 flat angles C4'-P-C4' energy: -122.989 flat angles P-C4'-P energy: -91.660 tors. eta vs tors. theta energy: -83.381 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1168.836785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1168.836785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.236785 (E_RNA) where: Base-Base interactions energy: -598.082 where: short stacking energy: -322.670 Base-Backbone interact. energy: 0.824 local terms energy: -450.978472 where: bonds (distance) C4'-P energy: -130.402 bonds (distance) P-C4' energy: -133.921 flat angles C4'-P-C4' energy: -113.700 flat angles P-C4'-P energy: -50.855 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -3018.561157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.561157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.361157 (E_RNA) where: Base-Base interactions energy: -1988.888 where: short stacking energy: -874.021 Base-Backbone interact. energy: -6.622 local terms energy: -898.851070 where: bonds (distance) C4'-P energy: -173.236 bonds (distance) P-C4' energy: -161.394 flat angles C4'-P-C4' energy: -195.961 flat angles P-C4'-P energy: -124.870 tors. eta vs tors. theta energy: -243.390 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2913.918487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.918487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.718487 (E_RNA) where: Base-Base interactions energy: -1890.220 where: short stacking energy: -819.211 Base-Backbone interact. energy: 0.023 local terms energy: -854.521329 where: bonds (distance) C4'-P energy: -175.987 bonds (distance) P-C4' energy: -159.415 flat angles C4'-P-C4' energy: -178.779 flat angles P-C4'-P energy: -122.777 tors. eta vs tors. theta energy: -217.563 Dist. restrs. and SS energy: -169.200 (S_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: 54 Temperature: 1.000000 Total energy: -2724.591785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.591785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.991785 (E_RNA) where: Base-Base interactions energy: -1715.006 where: short stacking energy: -757.905 Base-Backbone interact. energy: -2.829 local terms energy: -841.157041 where: bonds (distance) C4'-P energy: -159.062 bonds (distance) P-C4' energy: -170.398 flat angles C4'-P-C4' energy: -193.409 flat angles P-C4'-P energy: -124.154 tors. eta vs tors. theta energy: -194.134 Dist. restrs. and SS energy: -165.600 (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: 54 Temperature: 1.050000 Total energy: -2609.785662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.785662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.385662 (E_RNA) where: Base-Base interactions energy: -1717.687 where: short stacking energy: -750.433 Base-Backbone interact. energy: 0.275 local terms energy: -751.974005 where: bonds (distance) C4'-P energy: -137.663 bonds (distance) P-C4' energy: -158.246 flat angles C4'-P-C4' energy: -177.622 flat angles P-C4'-P energy: -97.531 tors. eta vs tors. theta energy: -180.913 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2504.315314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.315314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.715314 (E_RNA) where: Base-Base interactions energy: -1636.201 where: short stacking energy: -732.278 Base-Backbone interact. energy: -3.505 local terms energy: -744.010103 where: bonds (distance) C4'-P energy: -132.500 bonds (distance) P-C4' energy: -155.997 flat angles C4'-P-C4' energy: -166.351 flat angles P-C4'-P energy: -104.637 tors. eta vs tors. theta energy: -184.524 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2415.061411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.061411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.861411 (E_RNA) where: Base-Base interactions energy: -1504.994 where: short stacking energy: -677.311 Base-Backbone interact. energy: -0.919 local terms energy: -721.948498 where: bonds (distance) C4'-P energy: -146.291 bonds (distance) P-C4' energy: -144.224 flat angles C4'-P-C4' energy: -161.856 flat angles P-C4'-P energy: -102.124 tors. eta vs tors. theta energy: -167.454 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2152.345665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.345665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.745665 (E_RNA) where: Base-Base interactions energy: -1374.163 where: short stacking energy: -612.758 Base-Backbone interact. energy: -2.655 local terms energy: -654.927932 where: bonds (distance) C4'-P energy: -141.185 bonds (distance) P-C4' energy: -122.602 flat angles C4'-P-C4' energy: -145.957 flat angles P-C4'-P energy: -82.886 tors. eta vs tors. theta energy: -162.298 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1956.127735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.127735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.327735 (E_RNA) where: Base-Base interactions energy: -1187.184 where: short stacking energy: -518.636 Base-Backbone interact. energy: 5.504 local terms energy: -601.647985 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -137.568 flat angles C4'-P-C4' energy: -143.154 flat angles P-C4'-P energy: -101.136 tors. eta vs tors. theta energy: -92.426 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1671.706941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.706941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.506941 (E_RNA) where: Base-Base interactions energy: -938.127 where: short stacking energy: -457.321 Base-Backbone interact. energy: 3.598 local terms energy: -567.977408 where: bonds (distance) C4'-P energy: -139.187 bonds (distance) P-C4' energy: -140.515 flat angles C4'-P-C4' energy: -122.236 flat angles P-C4'-P energy: -85.110 tors. eta vs tors. theta energy: -80.930 Dist. restrs. and SS energy: -169.200 (S_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: 54 Temperature: 1.350000 Total energy: -1096.902265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.902265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.902265 (E_RNA) where: Base-Base interactions energy: -558.428 where: short stacking energy: -306.472 Base-Backbone interact. energy: 2.144 local terms energy: -423.618363 where: bonds (distance) C4'-P energy: -111.647 bonds (distance) P-C4' energy: -138.847 flat angles C4'-P-C4' energy: -103.802 flat angles P-C4'-P energy: -75.708 tors. eta vs tors. theta energy: 6.386 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: 55 Temperature: 0.900000 Total energy: -3019.924571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.924571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.924571 (E_RNA) where: Base-Base interactions energy: -2006.137 where: short stacking energy: -859.447 Base-Backbone interact. energy: 4.495 local terms energy: -892.283231 where: bonds (distance) C4'-P energy: -155.355 bonds (distance) P-C4' energy: -164.010 flat angles C4'-P-C4' energy: -183.078 flat angles P-C4'-P energy: -137.627 tors. eta vs tors. theta energy: -252.214 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2923.728429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.728429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.528429 (E_RNA) where: Base-Base interactions energy: -1890.353 where: short stacking energy: -795.883 Base-Backbone interact. energy: -1.863 local terms energy: -862.311941 where: bonds (distance) C4'-P energy: -159.575 bonds (distance) P-C4' energy: -167.740 flat angles C4'-P-C4' energy: -190.169 flat angles P-C4'-P energy: -124.655 tors. eta vs tors. theta energy: -220.172 Dist. restrs. and SS energy: -169.200 (S_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: 55 Temperature: 1.000000 Total energy: -2753.002351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.002351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.402351 (E_RNA) where: Base-Base interactions energy: -1773.728 where: short stacking energy: -756.906 Base-Backbone interact. energy: -3.787 local terms energy: -809.887827 where: bonds (distance) C4'-P energy: -151.607 bonds (distance) P-C4' energy: -151.765 flat angles C4'-P-C4' energy: -172.646 flat angles P-C4'-P energy: -134.992 tors. eta vs tors. theta energy: -198.878 Dist. restrs. and SS energy: -165.600 (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: 55 Temperature: 1.050000 Total energy: -2649.172172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.172172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.772172 (E_RNA) where: Base-Base interactions energy: -1753.914 where: short stacking energy: -750.626 Base-Backbone interact. energy: -3.491 local terms energy: -751.367048 where: bonds (distance) C4'-P energy: -146.908 bonds (distance) P-C4' energy: -144.427 flat angles C4'-P-C4' energy: -164.749 flat angles P-C4'-P energy: -99.693 tors. eta vs tors. theta energy: -195.589 Dist. restrs. and SS energy: -140.400 (S_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: 55 Temperature: 1.100000 Total energy: -2456.121189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.121189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.921189 (E_RNA) where: Base-Base interactions energy: -1580.660 where: short stacking energy: -670.191 Base-Backbone interact. energy: 1.208 local terms energy: -761.469656 where: bonds (distance) C4'-P energy: -148.535 bonds (distance) P-C4' energy: -145.093 flat angles C4'-P-C4' energy: -170.181 flat angles P-C4'-P energy: -113.839 tors. eta vs tors. theta energy: -183.822 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2444.212961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.212961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.212961 (E_RNA) where: Base-Base interactions energy: -1548.900 where: short stacking energy: -669.627 Base-Backbone interact. energy: -3.063 local terms energy: -712.250524 where: bonds (distance) C4'-P energy: -110.961 bonds (distance) P-C4' energy: -148.580 flat angles C4'-P-C4' energy: -163.606 flat angles P-C4'-P energy: -110.039 tors. eta vs tors. theta energy: -179.065 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2186.064118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.064118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.064118 (E_RNA) where: Base-Base interactions energy: -1395.501 where: short stacking energy: -634.760 Base-Backbone interact. energy: -1.876 local terms energy: -671.687211 where: bonds (distance) C4'-P energy: -125.911 bonds (distance) P-C4' energy: -142.341 flat angles C4'-P-C4' energy: -155.278 flat angles P-C4'-P energy: -97.074 tors. eta vs tors. theta energy: -151.083 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1948.150565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.150565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.150565 (E_RNA) where: Base-Base interactions energy: -1193.752 where: short stacking energy: -527.404 Base-Backbone interact. energy: -3.916 local terms energy: -579.482542 where: bonds (distance) C4'-P energy: -121.115 bonds (distance) P-C4' energy: -132.197 flat angles C4'-P-C4' energy: -148.342 flat angles P-C4'-P energy: -83.481 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: -171.000 (S_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: 55 Temperature: 1.300000 Total energy: -1684.290767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.290767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.090767 (E_RNA) where: Base-Base interactions energy: -955.206 where: short stacking energy: -398.214 Base-Backbone interact. energy: 3.814 local terms energy: -554.698866 where: bonds (distance) C4'-P energy: -124.583 bonds (distance) P-C4' energy: -144.203 flat angles C4'-P-C4' energy: -134.858 flat angles P-C4'-P energy: -100.504 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: -178.200 (S_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: 55 Temperature: 1.350000 Total energy: -1123.975330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.975330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.975330 (E_RNA) where: Base-Base interactions energy: -557.220 where: short stacking energy: -290.583 Base-Backbone interact. energy: 9.855 local terms energy: -459.610175 where: bonds (distance) C4'-P energy: -147.959 bonds (distance) P-C4' energy: -130.208 flat angles C4'-P-C4' energy: -107.664 flat angles P-C4'-P energy: -69.224 tors. eta vs tors. theta energy: -4.555 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: 56 Temperature: 0.900000 Total energy: -2985.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.946622 (E_RNA) where: Base-Base interactions energy: -1967.059 where: short stacking energy: -869.351 Base-Backbone interact. energy: -2.983 local terms energy: -892.904557 where: bonds (distance) C4'-P energy: -167.495 bonds (distance) P-C4' energy: -181.936 flat angles C4'-P-C4' energy: -190.211 flat angles P-C4'-P energy: -122.700 tors. eta vs tors. theta energy: -230.563 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2928.783853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.783853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.583853 (E_RNA) where: Base-Base interactions energy: -1919.056 where: short stacking energy: -851.383 Base-Backbone interact. energy: -2.576 local terms energy: -837.952556 where: bonds (distance) C4'-P energy: -159.187 bonds (distance) P-C4' energy: -161.311 flat angles C4'-P-C4' energy: -180.472 flat angles P-C4'-P energy: -118.846 tors. eta vs tors. theta energy: -218.137 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2770.441693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.441693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.841693 (E_RNA) where: Base-Base interactions energy: -1803.018 where: short stacking energy: -774.140 Base-Backbone interact. energy: -3.540 local terms energy: -798.282875 where: bonds (distance) C4'-P energy: -146.569 bonds (distance) P-C4' energy: -144.472 flat angles C4'-P-C4' energy: -165.421 flat angles P-C4'-P energy: -127.730 tors. eta vs tors. theta energy: -214.090 Dist. restrs. and SS energy: -165.600 (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: 56 Temperature: 1.050000 Total energy: -2656.678625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.678625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.878625 (E_RNA) where: Base-Base interactions energy: -1728.769 where: short stacking energy: -746.513 Base-Backbone interact. energy: -4.550 local terms energy: -786.559260 where: bonds (distance) C4'-P energy: -156.107 bonds (distance) P-C4' energy: -158.113 flat angles C4'-P-C4' energy: -171.520 flat angles P-C4'-P energy: -110.192 tors. eta vs tors. theta energy: -190.627 Dist. restrs. and SS energy: -136.800 (S_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: 56 Temperature: 1.100000 Total energy: -2558.719333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.719333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.319333 (E_RNA) where: Base-Base interactions energy: -1614.712 where: short stacking energy: -714.340 Base-Backbone interact. energy: -3.404 local terms energy: -755.203014 where: bonds (distance) C4'-P energy: -152.299 bonds (distance) P-C4' energy: -150.010 flat angles C4'-P-C4' energy: -159.553 flat angles P-C4'-P energy: -112.447 tors. eta vs tors. theta energy: -180.894 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2460.635472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.635472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.035472 (E_RNA) where: Base-Base interactions energy: -1603.575 where: short stacking energy: -692.326 Base-Backbone interact. energy: -4.927 local terms energy: -731.533299 where: bonds (distance) C4'-P energy: -142.697 bonds (distance) P-C4' energy: -134.858 flat angles C4'-P-C4' energy: -165.697 flat angles P-C4'-P energy: -102.114 tors. eta vs tors. theta energy: -186.167 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2271.703110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.703110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.903110 (E_RNA) where: Base-Base interactions energy: -1455.537 where: short stacking energy: -623.563 Base-Backbone interact. energy: -1.194 local terms energy: -696.172354 where: bonds (distance) C4'-P energy: -143.958 bonds (distance) P-C4' energy: -152.396 flat angles C4'-P-C4' energy: -152.977 flat angles P-C4'-P energy: -94.576 tors. eta vs tors. theta energy: -152.265 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: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1925.772580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.772580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.772580 (E_RNA) where: Base-Base interactions energy: -1157.905 where: short stacking energy: -528.133 Base-Backbone interact. energy: -2.799 local terms energy: -594.068534 where: bonds (distance) C4'-P energy: -111.478 bonds (distance) P-C4' energy: -156.824 flat angles C4'-P-C4' energy: -147.792 flat angles P-C4'-P energy: -86.054 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: -171.000 (S_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: -1613.601335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.601335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.201335 (E_RNA) where: Base-Base interactions energy: -922.802 where: short stacking energy: -404.046 Base-Backbone interact. energy: 2.109 local terms energy: -507.508657 where: bonds (distance) C4'-P energy: -128.967 bonds (distance) P-C4' energy: -126.087 flat angles C4'-P-C4' energy: -119.525 flat angles P-C4'-P energy: -73.389 tors. eta vs tors. theta energy: -59.540 Dist. restrs. and SS energy: -185.400 (S_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: 56 Temperature: 1.350000 Total energy: -1121.373983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.373983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.173983 (E_RNA) where: Base-Base interactions energy: -515.176 where: short stacking energy: -258.269 Base-Backbone interact. energy: 0.627 local terms energy: -491.625543 where: bonds (distance) C4'-P energy: -150.182 bonds (distance) P-C4' energy: -139.604 flat angles C4'-P-C4' energy: -113.126 flat angles P-C4'-P energy: -70.063 tors. eta vs tors. theta energy: -18.650 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: 57 Temperature: 0.900000 Total energy: -2951.091712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.091712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.891712 (E_RNA) where: Base-Base interactions energy: -1952.074 where: short stacking energy: -860.705 Base-Backbone interact. energy: -8.436 local terms energy: -866.380904 where: bonds (distance) C4'-P energy: -157.265 bonds (distance) P-C4' energy: -164.168 flat angles C4'-P-C4' energy: -183.366 flat angles P-C4'-P energy: -122.819 tors. eta vs tors. theta energy: -238.762 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2938.126128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.126128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.126128 (E_RNA) where: Base-Base interactions energy: -1923.483 where: short stacking energy: -828.727 Base-Backbone interact. energy: -1.544 local terms energy: -842.098705 where: bonds (distance) C4'-P energy: -160.309 bonds (distance) P-C4' energy: -162.891 flat angles C4'-P-C4' energy: -185.729 flat angles P-C4'-P energy: -114.672 tors. eta vs tors. theta energy: -218.498 Dist. restrs. and SS energy: -171.000 (S_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: 57 Temperature: 1.000000 Total energy: -2772.244241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.244241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.444241 (E_RNA) where: Base-Base interactions energy: -1801.072 where: short stacking energy: -800.198 Base-Backbone interact. energy: -0.889 local terms energy: -806.483064 where: bonds (distance) C4'-P energy: -150.087 bonds (distance) P-C4' energy: -165.204 flat angles C4'-P-C4' energy: -167.888 flat angles P-C4'-P energy: -104.048 tors. eta vs tors. theta energy: -219.256 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2697.476547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.476547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.876547 (E_RNA) where: Base-Base interactions energy: -1767.379 where: short stacking energy: -745.699 Base-Backbone interact. energy: 0.414 local terms energy: -791.911864 where: bonds (distance) C4'-P energy: -156.650 bonds (distance) P-C4' energy: -152.240 flat angles C4'-P-C4' energy: -182.254 flat angles P-C4'-P energy: -111.980 tors. eta vs tors. theta energy: -188.787 Dist. restrs. and SS energy: -138.600 (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: 57 Temperature: 1.100000 Total energy: -2547.703721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.703721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.103721 (E_RNA) where: Base-Base interactions energy: -1598.582 where: short stacking energy: -714.022 Base-Backbone interact. energy: 6.426 local terms energy: -771.947727 where: bonds (distance) C4'-P energy: -140.873 bonds (distance) P-C4' energy: -156.427 flat angles C4'-P-C4' energy: -179.308 flat angles P-C4'-P energy: -110.111 tors. eta vs tors. theta energy: -185.228 Dist. restrs. and SS energy: -183.600 (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: 57 Temperature: 1.150000 Total energy: -2372.424431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.424431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.024431 (E_RNA) where: Base-Base interactions energy: -1525.265 where: short stacking energy: -656.722 Base-Backbone interact. energy: 3.658 local terms energy: -728.418086 where: bonds (distance) C4'-P energy: -140.503 bonds (distance) P-C4' energy: -152.761 flat angles C4'-P-C4' energy: -168.695 flat angles P-C4'-P energy: -104.269 tors. eta vs tors. theta energy: -162.190 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2211.658656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.658656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.058656 (E_RNA) where: Base-Base interactions energy: -1400.158 where: short stacking energy: -619.975 Base-Backbone interact. energy: -3.538 local terms energy: -687.362190 where: bonds (distance) C4'-P energy: -132.740 bonds (distance) P-C4' energy: -155.352 flat angles C4'-P-C4' energy: -146.812 flat angles P-C4'-P energy: -94.501 tors. eta vs tors. theta energy: -157.957 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1928.849111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.849111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.449111 (E_RNA) where: Base-Base interactions energy: -1180.921 where: short stacking energy: -520.917 Base-Backbone interact. energy: 2.364 local terms energy: -573.891547 where: bonds (distance) C4'-P energy: -118.787 bonds (distance) P-C4' energy: -129.644 flat angles C4'-P-C4' energy: -156.876 flat angles P-C4'-P energy: -72.712 tors. eta vs tors. theta energy: -95.873 Dist. restrs. and SS energy: -176.400 (S_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: 57 Temperature: 1.300000 Total energy: -1658.032631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.032631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1474.432631 (E_RNA) where: Base-Base interactions energy: -921.514 where: short stacking energy: -431.861 Base-Backbone interact. energy: 1.003 local terms energy: -553.922010 where: bonds (distance) C4'-P energy: -132.439 bonds (distance) P-C4' energy: -134.237 flat angles C4'-P-C4' energy: -130.293 flat angles P-C4'-P energy: -100.013 tors. eta vs tors. theta energy: -56.939 Dist. restrs. and SS energy: -183.600 (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: 57 Temperature: 1.350000 Total energy: -1115.545713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.545713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.945713 (E_RNA) where: Base-Base interactions energy: -571.844 where: short stacking energy: -288.637 Base-Backbone interact. energy: 6.030 local terms energy: -429.131069 where: bonds (distance) C4'-P energy: -111.232 bonds (distance) P-C4' energy: -118.939 flat angles C4'-P-C4' energy: -116.786 flat angles P-C4'-P energy: -79.856 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -3016.559246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.559246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.559246 (E_RNA) where: Base-Base interactions energy: -1993.294 where: short stacking energy: -861.076 Base-Backbone interact. energy: -0.411 local terms energy: -851.854410 where: bonds (distance) C4'-P energy: -156.613 bonds (distance) P-C4' energy: -160.373 flat angles C4'-P-C4' energy: -182.670 flat angles P-C4'-P energy: -122.748 tors. eta vs tors. theta energy: -229.451 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2898.336322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.336322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.936322 (E_RNA) where: Base-Base interactions energy: -1929.757 where: short stacking energy: -829.104 Base-Backbone interact. energy: 0.563 local terms energy: -846.742436 where: bonds (distance) C4'-P energy: -153.750 bonds (distance) P-C4' energy: -172.998 flat angles C4'-P-C4' energy: -177.577 flat angles P-C4'-P energy: -111.129 tors. eta vs tors. theta energy: -231.289 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2818.371917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.371917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.571917 (E_RNA) where: Base-Base interactions energy: -1832.504 where: short stacking energy: -818.407 Base-Backbone interact. energy: -3.866 local terms energy: -818.201779 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -136.748 flat angles C4'-P-C4' energy: -193.380 flat angles P-C4'-P energy: -126.164 tors. eta vs tors. theta energy: -217.088 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2681.000438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.000438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.800438 (E_RNA) where: Base-Base interactions energy: -1754.146 where: short stacking energy: -750.134 Base-Backbone interact. energy: -3.189 local terms energy: -781.465754 where: bonds (distance) C4'-P energy: -150.176 bonds (distance) P-C4' energy: -153.326 flat angles C4'-P-C4' energy: -174.296 flat angles P-C4'-P energy: -113.410 tors. eta vs tors. theta energy: -190.257 Dist. restrs. and SS energy: -142.200 (S_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: 58 Temperature: 1.100000 Total energy: -2540.216252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.216252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.616252 (E_RNA) where: Base-Base interactions energy: -1635.018 where: short stacking energy: -746.879 Base-Backbone interact. energy: -2.398 local terms energy: -719.199422 where: bonds (distance) C4'-P energy: -137.797 bonds (distance) P-C4' energy: -134.915 flat angles C4'-P-C4' energy: -149.501 flat angles P-C4'-P energy: -104.611 tors. eta vs tors. theta energy: -192.376 Dist. restrs. and SS energy: -183.600 (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: 58 Temperature: 1.150000 Total energy: -2431.026675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.026675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.226675 (E_RNA) where: Base-Base interactions energy: -1599.150 where: short stacking energy: -699.282 Base-Backbone interact. energy: -1.213 local terms energy: -711.864374 where: bonds (distance) C4'-P energy: -164.407 bonds (distance) P-C4' energy: -124.627 flat angles C4'-P-C4' energy: -150.007 flat angles P-C4'-P energy: -101.444 tors. eta vs tors. theta energy: -171.379 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: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2224.334562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.334562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.934562 (E_RNA) where: Base-Base interactions energy: -1384.553 where: short stacking energy: -586.159 Base-Backbone interact. energy: -0.331 local terms energy: -717.050313 where: bonds (distance) C4'-P energy: -146.214 bonds (distance) P-C4' energy: -156.079 flat angles C4'-P-C4' energy: -158.956 flat angles P-C4'-P energy: -101.675 tors. eta vs tors. theta energy: -154.126 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2008.423600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.423600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.023600 (E_RNA) where: Base-Base interactions energy: -1220.827 where: short stacking energy: -543.297 Base-Backbone interact. energy: 3.128 local terms energy: -614.324289 where: bonds (distance) C4'-P energy: -127.663 bonds (distance) P-C4' energy: -157.419 flat angles C4'-P-C4' energy: -152.176 flat angles P-C4'-P energy: -67.977 tors. eta vs tors. theta energy: -109.090 Dist. restrs. and SS energy: -176.400 (S_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: 58 Temperature: 1.300000 Total energy: -1635.217401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.217401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1453.417401 (E_RNA) where: Base-Base interactions energy: -897.995 where: short stacking energy: -430.622 Base-Backbone interact. energy: -0.951 local terms energy: -554.470733 where: bonds (distance) C4'-P energy: -128.875 bonds (distance) P-C4' energy: -154.765 flat angles C4'-P-C4' energy: -128.866 flat angles P-C4'-P energy: -81.769 tors. eta vs tors. theta energy: -60.195 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1106.447253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.447253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.247253 (E_RNA) where: Base-Base interactions energy: -512.348 where: short stacking energy: -272.954 Base-Backbone interact. energy: -1.577 local terms energy: -477.322187 where: bonds (distance) C4'-P energy: -136.380 bonds (distance) P-C4' energy: -143.528 flat angles C4'-P-C4' energy: -129.359 flat angles P-C4'-P energy: -55.608 tors. eta vs tors. theta energy: -12.447 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: 4 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -3009.779599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.779599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.979599 (E_RNA) where: Base-Base interactions energy: -1956.532 where: short stacking energy: -831.223 Base-Backbone interact. energy: -7.481 local terms energy: -872.966718 where: bonds (distance) C4'-P energy: -166.702 bonds (distance) P-C4' energy: -181.445 flat angles C4'-P-C4' energy: -178.097 flat angles P-C4'-P energy: -128.226 tors. eta vs tors. theta energy: -218.496 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2954.382823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.382823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.982823 (E_RNA) where: Base-Base interactions energy: -1955.979 where: short stacking energy: -841.967 Base-Backbone interact. energy: 0.471 local terms energy: -876.474720 where: bonds (distance) C4'-P energy: -153.567 bonds (distance) P-C4' energy: -164.958 flat angles C4'-P-C4' energy: -179.344 flat angles P-C4'-P energy: -135.052 tors. eta vs tors. theta energy: -243.554 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2720.357786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.357786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.557786 (E_RNA) where: Base-Base interactions energy: -1766.374 where: short stacking energy: -762.511 Base-Backbone interact. energy: -3.186 local terms energy: -786.997735 where: bonds (distance) C4'-P energy: -135.201 bonds (distance) P-C4' energy: -150.422 flat angles C4'-P-C4' energy: -181.395 flat angles P-C4'-P energy: -115.855 tors. eta vs tors. theta energy: -204.126 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2700.473459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.473459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.073459 (E_RNA) where: Base-Base interactions energy: -1759.928 where: short stacking energy: -735.053 Base-Backbone interact. energy: -5.043 local terms energy: -795.101855 where: bonds (distance) C4'-P energy: -155.933 bonds (distance) P-C4' energy: -162.928 flat angles C4'-P-C4' energy: -178.512 flat angles P-C4'-P energy: -106.606 tors. eta vs tors. theta energy: -191.123 Dist. restrs. and SS energy: -140.400 (S_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: 59 Temperature: 1.100000 Total energy: -2584.007327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.007327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.607327 (E_RNA) where: Base-Base interactions energy: -1641.945 where: short stacking energy: -710.756 Base-Backbone interact. energy: -0.132 local terms energy: -756.530487 where: bonds (distance) C4'-P energy: -145.163 bonds (distance) P-C4' energy: -138.492 flat angles C4'-P-C4' energy: -160.674 flat angles P-C4'-P energy: -111.862 tors. eta vs tors. theta energy: -200.339 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2493.124375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.124375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.524375 (E_RNA) where: Base-Base interactions energy: -1625.927 where: short stacking energy: -678.772 Base-Backbone interact. energy: -5.529 local terms energy: -741.067922 where: bonds (distance) C4'-P energy: -144.882 bonds (distance) P-C4' energy: -152.677 flat angles C4'-P-C4' energy: -144.072 flat angles P-C4'-P energy: -118.403 tors. eta vs tors. theta energy: -181.034 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2219.319670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.319670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.719670 (E_RNA) where: Base-Base interactions energy: -1410.051 where: short stacking energy: -628.246 Base-Backbone interact. energy: -2.655 local terms energy: -686.012752 where: bonds (distance) C4'-P energy: -141.039 bonds (distance) P-C4' energy: -150.607 flat angles C4'-P-C4' energy: -156.509 flat angles P-C4'-P energy: -94.435 tors. eta vs tors. theta energy: -143.423 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1948.607845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.607845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.607845 (E_RNA) where: Base-Base interactions energy: -1186.810 where: short stacking energy: -529.153 Base-Backbone interact. energy: -1.591 local terms energy: -580.207059 where: bonds (distance) C4'-P energy: -117.077 bonds (distance) P-C4' energy: -144.005 flat angles C4'-P-C4' energy: -133.499 flat angles P-C4'-P energy: -82.888 tors. eta vs tors. theta energy: -102.738 Dist. restrs. and SS energy: -180.000 (S_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: 59 Temperature: 1.300000 Total energy: -1623.218891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.218891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.018891 (E_RNA) where: Base-Base interactions energy: -887.944 where: short stacking energy: -426.153 Base-Backbone interact. energy: -2.617 local terms energy: -554.458704 where: bonds (distance) C4'-P energy: -128.232 bonds (distance) P-C4' energy: -129.722 flat angles C4'-P-C4' energy: -142.304 flat angles P-C4'-P energy: -91.520 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1106.698204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.698204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.098204 (E_RNA) where: Base-Base interactions energy: -516.576 where: short stacking energy: -255.598 Base-Backbone interact. energy: -0.483 local terms energy: -469.039973 where: bonds (distance) C4'-P energy: -138.170 bonds (distance) P-C4' energy: -133.089 flat angles C4'-P-C4' energy: -126.854 flat angles P-C4'-P energy: -63.582 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -3035.707926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.707926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.307926 (E_RNA) where: Base-Base interactions energy: -2024.341 where: short stacking energy: -886.923 Base-Backbone interact. energy: -0.606 local terms energy: -888.360488 where: bonds (distance) C4'-P energy: -164.518 bonds (distance) P-C4' energy: -162.718 flat angles C4'-P-C4' energy: -189.331 flat angles P-C4'-P energy: -119.838 tors. eta vs tors. theta energy: -251.956 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: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2978.318471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2978.318471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.318471 (E_RNA) where: Base-Base interactions energy: -1957.690 where: short stacking energy: -849.441 Base-Backbone interact. energy: -2.986 local terms energy: -846.642425 where: bonds (distance) C4'-P energy: -154.497 bonds (distance) P-C4' energy: -163.889 flat angles C4'-P-C4' energy: -180.956 flat angles P-C4'-P energy: -117.635 tors. eta vs tors. theta energy: -229.666 Dist. restrs. and SS energy: -171.000 (S_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: 60 Temperature: 1.000000 Total energy: -2722.780531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.780531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.580531 (E_RNA) where: Base-Base interactions energy: -1773.207 where: short stacking energy: -781.150 Base-Backbone interact. energy: -3.693 local terms energy: -785.679845 where: bonds (distance) C4'-P energy: -136.922 bonds (distance) P-C4' energy: -149.238 flat angles C4'-P-C4' energy: -172.730 flat angles P-C4'-P energy: -122.871 tors. eta vs tors. theta energy: -203.919 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2669.223871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.223871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.423871 (E_RNA) where: Base-Base interactions energy: -1766.272 where: short stacking energy: -740.754 Base-Backbone interact. energy: -2.269 local terms energy: -763.882802 where: bonds (distance) C4'-P energy: -139.677 bonds (distance) P-C4' energy: -163.465 flat angles C4'-P-C4' energy: -153.740 flat angles P-C4'-P energy: -110.333 tors. eta vs tors. theta energy: -196.668 Dist. restrs. and SS energy: -136.800 (S_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: 60 Temperature: 1.100000 Total energy: -2662.093308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.093308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.293308 (E_RNA) where: Base-Base interactions energy: -1692.459 where: short stacking energy: -746.598 Base-Backbone interact. energy: -1.091 local terms energy: -786.743807 where: bonds (distance) C4'-P energy: -149.959 bonds (distance) P-C4' energy: -147.970 flat angles C4'-P-C4' energy: -170.390 flat angles P-C4'-P energy: -115.587 tors. eta vs tors. theta energy: -202.838 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2390.556577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.556577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.756577 (E_RNA) where: Base-Base interactions energy: -1557.079 where: short stacking energy: -678.588 Base-Backbone interact. energy: -0.571 local terms energy: -714.106512 where: bonds (distance) C4'-P energy: -128.175 bonds (distance) P-C4' energy: -156.497 flat angles C4'-P-C4' energy: -139.741 flat angles P-C4'-P energy: -106.830 tors. eta vs tors. theta energy: -182.863 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2177.496247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.496247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.496247 (E_RNA) where: Base-Base interactions energy: -1360.229 where: short stacking energy: -625.306 Base-Backbone interact. energy: -1.016 local terms energy: -699.250382 where: bonds (distance) C4'-P energy: -162.138 bonds (distance) P-C4' energy: -138.444 flat angles C4'-P-C4' energy: -150.303 flat angles P-C4'-P energy: -99.569 tors. eta vs tors. theta energy: -148.796 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: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1944.609274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.609274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.609274 (E_RNA) where: Base-Base interactions energy: -1184.706 where: short stacking energy: -477.080 Base-Backbone interact. energy: -2.844 local terms energy: -577.059045 where: bonds (distance) C4'-P energy: -121.018 bonds (distance) P-C4' energy: -150.917 flat angles C4'-P-C4' energy: -134.379 flat angles P-C4'-P energy: -77.216 tors. eta vs tors. theta energy: -93.529 Dist. restrs. and SS energy: -180.000 (S_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: 60 Temperature: 1.300000 Total energy: -1606.931358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.931358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.131358 (E_RNA) where: Base-Base interactions energy: -905.467 where: short stacking energy: -423.539 Base-Backbone interact. energy: 0.889 local terms energy: -520.554292 where: bonds (distance) C4'-P energy: -113.241 bonds (distance) P-C4' energy: -119.313 flat angles C4'-P-C4' energy: -129.169 flat angles P-C4'-P energy: -88.940 tors. eta vs tors. theta energy: -69.891 Dist. restrs. and SS energy: -181.800 (S_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: 60 Temperature: 1.350000 Total energy: -1217.982938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.582938 (E_RNA) where: Base-Base interactions energy: -588.429 where: short stacking energy: -327.683 Base-Backbone interact. energy: -1.869 local terms energy: -505.285285 where: bonds (distance) C4'-P energy: -117.377 bonds (distance) P-C4' energy: -123.771 flat angles C4'-P-C4' energy: -144.732 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -3014.419042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.419042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.419042 (E_RNA) where: Base-Base interactions energy: -1991.157 where: short stacking energy: -862.819 Base-Backbone interact. energy: -2.963 local terms energy: -894.298782 where: bonds (distance) C4'-P energy: -158.969 bonds (distance) P-C4' energy: -171.391 flat angles C4'-P-C4' energy: -181.335 flat angles P-C4'-P energy: -136.170 tors. eta vs tors. theta energy: -246.432 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: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2931.759836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.759836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.159836 (E_RNA) where: Base-Base interactions energy: -1925.194 where: short stacking energy: -816.177 Base-Backbone interact. energy: -5.065 local terms energy: -835.900221 where: bonds (distance) C4'-P energy: -141.703 bonds (distance) P-C4' energy: -166.493 flat angles C4'-P-C4' energy: -173.959 flat angles P-C4'-P energy: -123.375 tors. eta vs tors. theta energy: -230.371 Dist. restrs. and SS energy: -165.600 (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: 61 Temperature: 1.000000 Total energy: -2782.759072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.759072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.159072 (E_RNA) where: Base-Base interactions energy: -1773.187 where: short stacking energy: -778.325 Base-Backbone interact. energy: -2.281 local terms energy: -841.690869 where: bonds (distance) C4'-P energy: -144.180 bonds (distance) P-C4' energy: -166.029 flat angles C4'-P-C4' energy: -195.505 flat angles P-C4'-P energy: -108.674 tors. eta vs tors. theta energy: -227.302 Dist. restrs. and SS energy: -165.600 (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: 61 Temperature: 1.050000 Total energy: -2652.511937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.511937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.311937 (E_RNA) where: Base-Base interactions energy: -1750.079 where: short stacking energy: -742.326 Base-Backbone interact. energy: 5.823 local terms energy: -766.056019 where: bonds (distance) C4'-P energy: -137.989 bonds (distance) P-C4' energy: -168.223 flat angles C4'-P-C4' energy: -165.857 flat angles P-C4'-P energy: -108.965 tors. eta vs tors. theta energy: -185.023 Dist. restrs. and SS energy: -142.200 (S_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: 61 Temperature: 1.100000 Total energy: -2603.417330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.417330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.017330 (E_RNA) where: Base-Base interactions energy: -1658.444 where: short stacking energy: -719.487 Base-Backbone interact. energy: -3.008 local terms energy: -756.565167 where: bonds (distance) C4'-P energy: -147.493 bonds (distance) P-C4' energy: -144.073 flat angles C4'-P-C4' energy: -160.599 flat angles P-C4'-P energy: -110.452 tors. eta vs tors. theta energy: -193.948 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2379.369605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.369605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.769605 (E_RNA) where: Base-Base interactions energy: -1570.314 where: short stacking energy: -640.600 Base-Backbone interact. energy: 0.537 local terms energy: -688.992659 where: bonds (distance) C4'-P energy: -125.646 bonds (distance) P-C4' energy: -157.613 flat angles C4'-P-C4' energy: -154.670 flat angles P-C4'-P energy: -95.362 tors. eta vs tors. theta energy: -155.702 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2228.808381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.808381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.008381 (E_RNA) where: Base-Base interactions energy: -1414.070 where: short stacking energy: -617.658 Base-Backbone interact. energy: 2.247 local terms energy: -698.185052 where: bonds (distance) C4'-P energy: -133.805 bonds (distance) P-C4' energy: -148.611 flat angles C4'-P-C4' energy: -158.556 flat angles P-C4'-P energy: -96.988 tors. eta vs tors. theta energy: -160.224 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: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1915.497165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.497165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.297165 (E_RNA) where: Base-Base interactions energy: -1123.875 where: short stacking energy: -498.667 Base-Backbone interact. energy: -2.808 local terms energy: -610.614467 where: bonds (distance) C4'-P energy: -146.557 bonds (distance) P-C4' energy: -128.858 flat angles C4'-P-C4' energy: -138.384 flat angles P-C4'-P energy: -93.133 tors. eta vs tors. theta energy: -103.683 Dist. restrs. and SS energy: -178.200 (S_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: 61 Temperature: 1.300000 Total energy: -1711.927618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.927618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.927618 (E_RNA) where: Base-Base interactions energy: -987.804 where: short stacking energy: -463.476 Base-Backbone interact. energy: 0.752 local terms energy: -544.875881 where: bonds (distance) C4'-P energy: -118.909 bonds (distance) P-C4' energy: -138.564 flat angles C4'-P-C4' energy: -139.162 flat angles P-C4'-P energy: -70.743 tors. eta vs tors. theta energy: -77.498 Dist. restrs. and SS energy: -180.000 (S_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: 61 Temperature: 1.350000 Total energy: -1211.391047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1211.391047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.191047 (E_RNA) where: Base-Base interactions energy: -598.754 where: short stacking energy: -304.437 Base-Backbone interact. energy: -3.344 local terms energy: -494.093247 where: bonds (distance) C4'-P energy: -124.898 bonds (distance) P-C4' energy: -146.853 flat angles C4'-P-C4' energy: -135.415 flat angles P-C4'-P energy: -67.025 tors. eta vs tors. theta energy: -19.902 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: 62 Temperature: 0.900000 Total energy: -3006.028332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.028332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.828332 (E_RNA) where: Base-Base interactions energy: -1965.506 where: short stacking energy: -835.344 Base-Backbone interact. energy: -4.674 local terms energy: -911.647920 where: bonds (distance) C4'-P energy: -179.596 bonds (distance) P-C4' energy: -166.831 flat angles C4'-P-C4' energy: -192.758 flat angles P-C4'-P energy: -125.477 tors. eta vs tors. theta energy: -246.986 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2960.036658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.036658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.036658 (E_RNA) where: Base-Base interactions energy: -1916.787 where: short stacking energy: -830.644 Base-Backbone interact. energy: -3.738 local terms energy: -868.512153 where: bonds (distance) C4'-P energy: -156.846 bonds (distance) P-C4' energy: -167.820 flat angles C4'-P-C4' energy: -195.350 flat angles P-C4'-P energy: -121.546 tors. eta vs tors. theta energy: -226.951 Dist. restrs. and SS energy: -171.000 (S_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: 62 Temperature: 1.000000 Total energy: -2798.035679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.035679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.635679 (E_RNA) where: Base-Base interactions energy: -1818.267 where: short stacking energy: -757.827 Base-Backbone interact. energy: 3.802 local terms energy: -816.171424 where: bonds (distance) C4'-P energy: -168.390 bonds (distance) P-C4' energy: -155.178 flat angles C4'-P-C4' energy: -170.847 flat angles P-C4'-P energy: -113.499 tors. eta vs tors. theta energy: -208.258 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. 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: -2700.824875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.824875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.624875 (E_RNA) where: Base-Base interactions energy: -1777.010 where: short stacking energy: -742.170 Base-Backbone interact. energy: -5.271 local terms energy: -776.343723 where: bonds (distance) C4'-P energy: -144.416 bonds (distance) P-C4' energy: -159.490 flat angles C4'-P-C4' energy: -167.856 flat angles P-C4'-P energy: -108.600 tors. eta vs tors. theta energy: -195.981 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2720.030690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.030690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.630690 (E_RNA) where: Base-Base interactions energy: -1719.923 where: short stacking energy: -768.996 Base-Backbone interact. energy: 1.336 local terms energy: -816.043700 where: bonds (distance) C4'-P energy: -155.271 bonds (distance) P-C4' energy: -147.283 flat angles C4'-P-C4' energy: -185.934 flat angles P-C4'-P energy: -114.951 tors. eta vs tors. theta energy: -212.604 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -2418.835675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.835675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.835675 (E_RNA) where: Base-Base interactions energy: -1575.328 where: short stacking energy: -695.681 Base-Backbone interact. energy: -3.067 local terms energy: -723.440966 where: bonds (distance) C4'-P energy: -135.683 bonds (distance) P-C4' energy: -142.122 flat angles C4'-P-C4' energy: -163.683 flat angles P-C4'-P energy: -101.194 tors. eta vs tors. theta energy: -180.758 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2290.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.747635 (E_RNA) where: Base-Base interactions energy: -1457.169 where: short stacking energy: -617.021 Base-Backbone interact. energy: -0.513 local terms energy: -714.066113 where: bonds (distance) C4'-P energy: -139.100 bonds (distance) P-C4' energy: -149.221 flat angles C4'-P-C4' energy: -160.732 flat angles P-C4'-P energy: -101.284 tors. eta vs tors. theta energy: -163.730 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1974.682372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.682372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.282372 (E_RNA) where: Base-Base interactions energy: -1190.612 where: short stacking energy: -525.301 Base-Backbone interact. energy: -1.345 local terms energy: -597.324996 where: bonds (distance) C4'-P energy: -126.463 bonds (distance) P-C4' energy: -140.548 flat angles C4'-P-C4' energy: -145.853 flat angles P-C4'-P energy: -83.024 tors. eta vs tors. theta energy: -101.436 Dist. restrs. and SS energy: -185.400 (S_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: 62 Temperature: 1.300000 Total energy: -1694.989035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.989035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.389035 (E_RNA) where: Base-Base interactions energy: -957.565 where: short stacking energy: -428.939 Base-Backbone interact. energy: 0.385 local terms energy: -554.208379 where: bonds (distance) C4'-P energy: -132.336 bonds (distance) P-C4' energy: -143.030 flat angles C4'-P-C4' energy: -143.614 flat angles P-C4'-P energy: -71.832 tors. eta vs tors. theta energy: -63.397 Dist. restrs. and SS energy: -183.600 (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: 62 Temperature: 1.350000 Total energy: -1199.524387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1199.524387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.924387 (E_RNA) where: Base-Base interactions energy: -617.969 where: short stacking energy: -303.289 Base-Backbone interact. energy: 2.242 local terms energy: -463.197455 where: bonds (distance) C4'-P energy: -112.122 bonds (distance) P-C4' energy: -140.776 flat angles C4'-P-C4' energy: -125.446 flat angles P-C4'-P energy: -61.686 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -3011.361212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.361212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.761212 (E_RNA) where: Base-Base interactions energy: -1971.568 where: short stacking energy: -839.453 Base-Backbone interact. energy: -4.400 local terms energy: -914.793517 where: bonds (distance) C4'-P energy: -172.418 bonds (distance) P-C4' energy: -165.762 flat angles C4'-P-C4' energy: -185.900 flat angles P-C4'-P energy: -134.148 tors. eta vs tors. theta energy: -256.566 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2947.920471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.920471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.720471 (E_RNA) where: Base-Base interactions energy: -1905.516 where: short stacking energy: -817.444 Base-Backbone interact. energy: -2.968 local terms energy: -870.236093 where: bonds (distance) C4'-P energy: -161.681 bonds (distance) P-C4' energy: -172.878 flat angles C4'-P-C4' energy: -187.817 flat angles P-C4'-P energy: -124.730 tors. eta vs tors. theta energy: -223.130 Dist. restrs. and SS energy: -169.200 (S_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: 63 Temperature: 1.000000 Total energy: -2860.866692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.866692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.066692 (E_RNA) where: Base-Base interactions energy: -1875.791 where: short stacking energy: -803.864 Base-Backbone interact. energy: -3.571 local terms energy: -817.704351 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -153.069 flat angles C4'-P-C4' energy: -174.129 flat angles P-C4'-P energy: -120.753 tors. eta vs tors. theta energy: -226.557 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2761.723312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.723312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.923312 (E_RNA) where: Base-Base interactions energy: -1800.177 where: short stacking energy: -787.873 Base-Backbone interact. energy: 1.546 local terms energy: -781.292002 where: bonds (distance) C4'-P energy: -142.554 bonds (distance) P-C4' energy: -151.756 flat angles C4'-P-C4' energy: -157.368 flat angles P-C4'-P energy: -114.211 tors. eta vs tors. theta energy: -215.403 Dist. restrs. and SS energy: -181.800 (S_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: -2614.094997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.494997 (E_RNA) where: Base-Base interactions energy: -1702.003 where: short stacking energy: -710.605 Base-Backbone interact. energy: -5.814 local terms energy: -767.677842 where: bonds (distance) C4'-P energy: -136.096 bonds (distance) P-C4' energy: -168.041 flat angles C4'-P-C4' energy: -174.711 flat angles P-C4'-P energy: -108.026 tors. eta vs tors. theta energy: -180.805 Dist. restrs. and SS energy: -138.600 (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: 63 Temperature: 1.150000 Total energy: -2434.928407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.928407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2314.328407 (E_RNA) where: Base-Base interactions energy: -1578.272 where: short stacking energy: -674.903 Base-Backbone interact. energy: -2.238 local terms energy: -733.817538 where: bonds (distance) C4'-P energy: -143.152 bonds (distance) P-C4' energy: -162.887 flat angles C4'-P-C4' energy: -148.636 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -173.588 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -2302.640247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.640247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.040247 (E_RNA) where: Base-Base interactions energy: -1454.898 where: short stacking energy: -646.387 Base-Backbone interact. energy: -0.403 local terms energy: -726.739656 where: bonds (distance) C4'-P energy: -133.183 bonds (distance) P-C4' energy: -144.306 flat angles C4'-P-C4' energy: -161.009 flat angles P-C4'-P energy: -117.111 tors. eta vs tors. theta energy: -171.131 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2028.785617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.785617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.985617 (E_RNA) where: Base-Base interactions energy: -1204.366 where: short stacking energy: -515.898 Base-Backbone interact. energy: 2.042 local terms energy: -644.661695 where: bonds (distance) C4'-P energy: -141.009 bonds (distance) P-C4' energy: -154.231 flat angles C4'-P-C4' energy: -145.540 flat angles P-C4'-P energy: -85.693 tors. eta vs tors. theta energy: -118.189 Dist. restrs. and SS energy: -181.800 (S_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: -1707.423778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.423778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.623778 (E_RNA) where: Base-Base interactions energy: -970.231 where: short stacking energy: -429.964 Base-Backbone interact. energy: -0.688 local terms energy: -554.704926 where: bonds (distance) C4'-P energy: -141.038 bonds (distance) P-C4' energy: -148.895 flat angles C4'-P-C4' energy: -128.582 flat angles P-C4'-P energy: -90.244 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: -181.800 (S_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: 63 Temperature: 1.350000 Total energy: -1198.281749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.281749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.481749 (E_RNA) where: Base-Base interactions energy: -605.524 where: short stacking energy: -336.108 Base-Backbone interact. energy: -0.135 local terms energy: -473.822973 where: bonds (distance) C4'-P energy: -136.848 bonds (distance) P-C4' energy: -139.592 flat angles C4'-P-C4' energy: -102.024 flat angles P-C4'-P energy: -71.262 tors. eta vs tors. theta energy: -24.097 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: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -3012.748175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.748175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.748175 (E_RNA) where: Base-Base interactions energy: -1963.463 where: short stacking energy: -819.582 Base-Backbone interact. energy: -2.780 local terms energy: -875.505332 where: bonds (distance) C4'-P energy: -168.362 bonds (distance) P-C4' energy: -170.978 flat angles C4'-P-C4' energy: -189.839 flat angles P-C4'-P energy: -131.954 tors. eta vs tors. theta energy: -214.373 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2941.565979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.565979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.965979 (E_RNA) where: Base-Base interactions energy: -1928.026 where: short stacking energy: -847.688 Base-Backbone interact. energy: -4.919 local terms energy: -888.021266 where: bonds (distance) C4'-P energy: -171.933 bonds (distance) P-C4' energy: -167.627 flat angles C4'-P-C4' energy: -187.925 flat angles P-C4'-P energy: -112.824 tors. eta vs tors. theta energy: -247.712 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2862.688021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.688021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.288021 (E_RNA) where: Base-Base interactions energy: -1854.165 where: short stacking energy: -773.680 Base-Backbone interact. energy: -5.037 local terms energy: -836.086402 where: bonds (distance) C4'-P energy: -149.932 bonds (distance) P-C4' energy: -163.564 flat angles C4'-P-C4' energy: -189.314 flat angles P-C4'-P energy: -116.810 tors. eta vs tors. theta energy: -216.465 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2767.247186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.247186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.847186 (E_RNA) where: Base-Base interactions energy: -1744.514 where: short stacking energy: -772.874 Base-Backbone interact. energy: -0.695 local terms energy: -836.638488 where: bonds (distance) C4'-P energy: -160.583 bonds (distance) P-C4' energy: -155.359 flat angles C4'-P-C4' energy: -178.054 flat angles P-C4'-P energy: -118.806 tors. eta vs tors. theta energy: -223.837 Dist. restrs. and SS energy: -185.400 (S_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: 64 Temperature: 1.100000 Total energy: -2549.615434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.615434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.415434 (E_RNA) where: Base-Base interactions energy: -1673.497 where: short stacking energy: -694.507 Base-Backbone interact. energy: -5.061 local terms energy: -728.856865 where: bonds (distance) C4'-P energy: -143.234 bonds (distance) P-C4' energy: -150.881 flat angles C4'-P-C4' energy: -155.832 flat angles P-C4'-P energy: -108.818 tors. eta vs tors. theta energy: -170.092 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2475.866502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.866502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.466502 (E_RNA) where: Base-Base interactions energy: -1621.164 where: short stacking energy: -678.445 Base-Backbone interact. energy: 0.740 local terms energy: -733.043025 where: bonds (distance) C4'-P energy: -139.380 bonds (distance) P-C4' energy: -138.408 flat angles C4'-P-C4' energy: -154.974 flat angles P-C4'-P energy: -108.141 tors. eta vs tors. theta energy: -192.140 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2303.742250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.742250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.342250 (E_RNA) where: Base-Base interactions energy: -1471.241 where: short stacking energy: -648.339 Base-Backbone interact. energy: -3.688 local terms energy: -715.413404 where: bonds (distance) C4'-P energy: -133.503 bonds (distance) P-C4' energy: -153.562 flat angles C4'-P-C4' energy: -156.283 flat angles P-C4'-P energy: -102.273 tors. eta vs tors. theta energy: -169.791 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: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2108.507966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.507966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.107966 (E_RNA) where: Base-Base interactions energy: -1299.070 where: short stacking energy: -574.730 Base-Backbone interact. energy: -0.695 local terms energy: -632.342924 where: bonds (distance) C4'-P energy: -140.819 bonds (distance) P-C4' energy: -114.891 flat angles C4'-P-C4' energy: -161.797 flat angles P-C4'-P energy: -97.742 tors. eta vs tors. theta energy: -117.094 Dist. restrs. and SS energy: -176.400 (S_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: 64 Temperature: 1.300000 Total energy: -1772.298006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.298006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.098006 (E_RNA) where: Base-Base interactions energy: -1036.834 where: short stacking energy: -466.838 Base-Backbone interact. energy: -3.379 local terms energy: -553.885608 where: bonds (distance) C4'-P energy: -113.197 bonds (distance) P-C4' energy: -143.991 flat angles C4'-P-C4' energy: -137.189 flat angles P-C4'-P energy: -88.244 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: -178.200 (S_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: 64 Temperature: 1.350000 Total energy: -1186.761950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1186.761950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.161950 (E_RNA) where: Base-Base interactions energy: -604.235 where: short stacking energy: -314.303 Base-Backbone interact. energy: 1.816 local terms energy: -463.742927 where: bonds (distance) C4'-P energy: -117.049 bonds (distance) P-C4' energy: -140.239 flat angles C4'-P-C4' energy: -123.794 flat angles P-C4'-P energy: -78.535 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -3042.829870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.829870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.829870 (E_RNA) where: Base-Base interactions energy: -2001.010 where: short stacking energy: -852.389 Base-Backbone interact. energy: -3.861 local terms energy: -866.959258 where: bonds (distance) C4'-P energy: -161.425 bonds (distance) P-C4' energy: -168.465 flat angles C4'-P-C4' energy: -179.650 flat angles P-C4'-P energy: -134.181 tors. eta vs tors. theta energy: -223.239 Dist. restrs. and SS energy: -171.000 (S_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: -2936.163124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.163124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.763124 (E_RNA) where: Base-Base interactions energy: -1901.266 where: short stacking energy: -836.432 Base-Backbone interact. energy: -2.486 local terms energy: -865.011026 where: bonds (distance) C4'-P energy: -151.533 bonds (distance) P-C4' energy: -159.186 flat angles C4'-P-C4' energy: -191.784 flat angles P-C4'-P energy: -134.347 tors. eta vs tors. theta energy: -228.161 Dist. restrs. and SS energy: -167.400 (S_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: 65 Temperature: 1.000000 Total energy: -2871.894378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.894378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.494378 (E_RNA) where: Base-Base interactions energy: -1884.893 where: short stacking energy: -828.341 Base-Backbone interact. energy: 1.362 local terms energy: -865.963951 where: bonds (distance) C4'-P energy: -150.598 bonds (distance) P-C4' energy: -177.902 flat angles C4'-P-C4' energy: -192.345 flat angles P-C4'-P energy: -104.286 tors. eta vs tors. theta energy: -240.833 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2778.655904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.655904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.255904 (E_RNA) where: Base-Base interactions energy: -1784.014 where: short stacking energy: -786.939 Base-Backbone interact. energy: -1.098 local terms energy: -808.144094 where: bonds (distance) C4'-P energy: -145.592 bonds (distance) P-C4' energy: -158.327 flat angles C4'-P-C4' energy: -176.820 flat angles P-C4'-P energy: -112.002 tors. eta vs tors. theta energy: -215.402 Dist. restrs. and SS energy: -185.400 (S_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: 65 Temperature: 1.100000 Total energy: -2533.823665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.823665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.623665 (E_RNA) where: Base-Base interactions energy: -1704.912 where: short stacking energy: -684.661 Base-Backbone interact. energy: 1.663 local terms energy: -688.374563 where: bonds (distance) C4'-P energy: -118.268 bonds (distance) P-C4' energy: -145.875 flat angles C4'-P-C4' energy: -162.909 flat angles P-C4'-P energy: -95.625 tors. eta vs tors. theta energy: -165.697 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2482.157854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.157854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.557854 (E_RNA) where: Base-Base interactions energy: -1628.969 where: short stacking energy: -659.484 Base-Backbone interact. energy: -1.367 local terms energy: -731.222392 where: bonds (distance) C4'-P energy: -139.985 bonds (distance) P-C4' energy: -141.832 flat angles C4'-P-C4' energy: -166.372 flat angles P-C4'-P energy: -105.238 tors. eta vs tors. theta energy: -177.795 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2290.357697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.357697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.557697 (E_RNA) where: Base-Base interactions energy: -1469.437 where: short stacking energy: -656.855 Base-Backbone interact. energy: -0.228 local terms energy: -701.893133 where: bonds (distance) C4'-P energy: -128.278 bonds (distance) P-C4' energy: -131.346 flat angles C4'-P-C4' energy: -178.764 flat angles P-C4'-P energy: -93.967 tors. eta vs tors. theta energy: -169.539 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: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2102.853833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.853833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.253833 (E_RNA) where: Base-Base interactions energy: -1330.524 where: short stacking energy: -556.882 Base-Backbone interact. energy: 0.047 local terms energy: -588.776648 where: bonds (distance) C4'-P energy: -131.369 bonds (distance) P-C4' energy: -133.994 flat angles C4'-P-C4' energy: -130.889 flat angles P-C4'-P energy: -88.991 tors. eta vs tors. theta energy: -103.534 Dist. restrs. and SS energy: -183.600 (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: 65 Temperature: 1.300000 Total energy: -1722.211827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.211827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.611827 (E_RNA) where: Base-Base interactions energy: -968.373 where: short stacking energy: -438.489 Base-Backbone interact. energy: 3.989 local terms energy: -574.227475 where: bonds (distance) C4'-P energy: -145.532 bonds (distance) P-C4' energy: -154.228 flat angles C4'-P-C4' energy: -118.005 flat angles P-C4'-P energy: -82.072 tors. eta vs tors. theta energy: -74.391 Dist. restrs. and SS energy: -183.600 (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: 65 Temperature: 1.350000 Total energy: -1278.316665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.316665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.116665 (E_RNA) where: Base-Base interactions energy: -658.424 where: short stacking energy: -348.744 Base-Backbone interact. energy: 2.172 local terms energy: -506.863755 where: bonds (distance) C4'-P energy: -129.596 bonds (distance) P-C4' energy: -145.729 flat angles C4'-P-C4' energy: -119.255 flat angles P-C4'-P energy: -77.838 tors. eta vs tors. theta energy: -34.446 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: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -3009.752376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.752376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.952376 (E_RNA) where: Base-Base interactions energy: -1959.210 where: short stacking energy: -847.630 Base-Backbone interact. energy: -4.308 local terms energy: -873.435184 where: bonds (distance) C4'-P energy: -169.956 bonds (distance) P-C4' energy: -153.934 flat angles C4'-P-C4' energy: -181.641 flat angles P-C4'-P energy: -127.836 tors. eta vs tors. theta energy: -240.067 Dist. restrs. and SS energy: -172.800 (S_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: 66 Temperature: 0.950000 Total energy: -2965.547815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.547815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.747815 (E_RNA) where: Base-Base interactions energy: -1922.709 where: short stacking energy: -828.895 Base-Backbone interact. energy: 2.953 local terms energy: -881.992025 where: bonds (distance) C4'-P energy: -168.634 bonds (distance) P-C4' energy: -170.529 flat angles C4'-P-C4' energy: -188.034 flat angles P-C4'-P energy: -134.694 tors. eta vs tors. theta energy: -220.101 Dist. restrs. and SS energy: -163.800 (S_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: 66 Temperature: 1.000000 Total energy: -2870.476391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.476391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.276391 (E_RNA) where: Base-Base interactions energy: -1892.697 where: short stacking energy: -849.210 Base-Backbone interact. energy: -5.302 local terms energy: -848.276758 where: bonds (distance) C4'-P energy: -153.804 bonds (distance) P-C4' energy: -155.023 flat angles C4'-P-C4' energy: -176.918 flat angles P-C4'-P energy: -121.464 tors. eta vs tors. theta energy: -241.069 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2766.563933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.563933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.963933 (E_RNA) where: Base-Base interactions energy: -1763.933 where: short stacking energy: -780.593 Base-Backbone interact. energy: -0.721 local terms energy: -818.309972 where: bonds (distance) C4'-P energy: -150.061 bonds (distance) P-C4' energy: -156.947 flat angles C4'-P-C4' energy: -171.633 flat angles P-C4'-P energy: -112.935 tors. eta vs tors. theta energy: -226.734 Dist. restrs. and SS energy: -183.600 (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: 66 Temperature: 1.100000 Total energy: -2579.922848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.922848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.122848 (E_RNA) where: Base-Base interactions energy: -1684.457 where: short stacking energy: -689.244 Base-Backbone interact. energy: -5.253 local terms energy: -771.412561 where: bonds (distance) C4'-P energy: -153.887 bonds (distance) P-C4' energy: -165.795 flat angles C4'-P-C4' energy: -164.848 flat angles P-C4'-P energy: -99.085 tors. eta vs tors. theta energy: -187.799 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: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2470.819827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.819827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.819827 (E_RNA) where: Base-Base interactions energy: -1589.537 where: short stacking energy: -683.867 Base-Backbone interact. energy: -3.348 local terms energy: -733.934451 where: bonds (distance) C4'-P energy: -150.545 bonds (distance) P-C4' energy: -154.034 flat angles C4'-P-C4' energy: -158.749 flat angles P-C4'-P energy: -102.162 tors. eta vs tors. theta energy: -168.444 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2333.368406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.368406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.768406 (E_RNA) where: Base-Base interactions energy: -1476.778 where: short stacking energy: -648.797 Base-Backbone interact. energy: -4.786 local terms energy: -731.204341 where: bonds (distance) C4'-P energy: -151.320 bonds (distance) P-C4' energy: -159.644 flat angles C4'-P-C4' energy: -154.316 flat angles P-C4'-P energy: -90.711 tors. eta vs tors. theta energy: -175.214 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2093.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.386958 (E_RNA) where: Base-Base interactions energy: -1299.993 where: short stacking energy: -565.039 Base-Backbone interact. energy: 2.247 local terms energy: -608.641059 where: bonds (distance) C4'-P energy: -108.020 bonds (distance) P-C4' energy: -144.624 flat angles C4'-P-C4' energy: -128.916 flat angles P-C4'-P energy: -95.704 tors. eta vs tors. theta energy: -131.376 Dist. restrs. and SS energy: -187.200 (S_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: -1730.092975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.092975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.892975 (E_RNA) where: Base-Base interactions energy: -1000.374 where: short stacking energy: -458.459 Base-Backbone interact. energy: 0.196 local terms energy: -542.714473 where: bonds (distance) C4'-P energy: -144.883 bonds (distance) P-C4' energy: -115.102 flat angles C4'-P-C4' energy: -122.126 flat angles P-C4'-P energy: -66.873 tors. eta vs tors. theta energy: -93.732 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1204.874228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.874228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.874228 (E_RNA) where: Base-Base interactions energy: -564.987 where: short stacking energy: -317.801 Base-Backbone interact. energy: 1.053 local terms energy: -523.940186 where: bonds (distance) C4'-P energy: -124.243 bonds (distance) P-C4' energy: -144.823 flat angles C4'-P-C4' energy: -134.473 flat angles P-C4'-P energy: -72.092 tors. eta vs tors. theta energy: -48.309 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: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -3013.435140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.435140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.635140 (E_RNA) where: Base-Base interactions energy: -1969.791 where: short stacking energy: -845.265 Base-Backbone interact. energy: -2.264 local terms energy: -868.579782 where: bonds (distance) C4'-P energy: -168.706 bonds (distance) P-C4' energy: -169.240 flat angles C4'-P-C4' energy: -186.929 flat angles P-C4'-P energy: -118.375 tors. eta vs tors. theta energy: -225.330 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2958.123028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.123028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.323028 (E_RNA) where: Base-Base interactions energy: -1948.828 where: short stacking energy: -862.983 Base-Backbone interact. energy: 6.343 local terms energy: -851.838085 where: bonds (distance) C4'-P energy: -162.686 bonds (distance) P-C4' energy: -145.572 flat angles C4'-P-C4' energy: -191.099 flat angles P-C4'-P energy: -126.771 tors. eta vs tors. theta energy: -225.709 Dist. restrs. and SS energy: -163.800 (S_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: 67 Temperature: 1.000000 Total energy: -2847.775078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2847.775078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.375078 (E_RNA) where: Base-Base interactions energy: -1911.879 where: short stacking energy: -817.583 Base-Backbone interact. energy: -4.364 local terms energy: -809.132053 where: bonds (distance) C4'-P energy: -134.478 bonds (distance) P-C4' energy: -156.462 flat angles C4'-P-C4' energy: -180.277 flat angles P-C4'-P energy: -107.552 tors. eta vs tors. theta energy: -230.363 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2824.292780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.292780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.892780 (E_RNA) where: Base-Base interactions energy: -1817.504 where: short stacking energy: -788.410 Base-Backbone interact. energy: -1.248 local terms energy: -820.141124 where: bonds (distance) C4'-P energy: -141.006 bonds (distance) P-C4' energy: -169.739 flat angles C4'-P-C4' energy: -179.518 flat angles P-C4'-P energy: -105.982 tors. eta vs tors. theta energy: -223.896 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2558.358778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.358778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.958778 (E_RNA) where: Base-Base interactions energy: -1690.866 where: short stacking energy: -742.208 Base-Backbone interact. energy: -0.974 local terms energy: -744.118403 where: bonds (distance) C4'-P energy: -139.014 bonds (distance) P-C4' energy: -146.549 flat angles C4'-P-C4' energy: -155.720 flat angles P-C4'-P energy: -114.125 tors. eta vs tors. theta energy: -188.710 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2382.775373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.775373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.775373 (E_RNA) where: Base-Base interactions energy: -1544.576 where: short stacking energy: -659.107 Base-Backbone interact. energy: -3.584 local terms energy: -699.616150 where: bonds (distance) C4'-P energy: -134.951 bonds (distance) P-C4' energy: -160.336 flat angles C4'-P-C4' energy: -150.071 flat angles P-C4'-P energy: -94.580 tors. eta vs tors. theta energy: -159.677 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2341.489799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.489799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.889799 (E_RNA) where: Base-Base interactions energy: -1498.900 where: short stacking energy: -643.404 Base-Backbone interact. energy: -1.136 local terms energy: -720.853606 where: bonds (distance) C4'-P energy: -158.569 bonds (distance) P-C4' energy: -140.179 flat angles C4'-P-C4' energy: -163.728 flat angles P-C4'-P energy: -105.328 tors. eta vs tors. theta energy: -153.050 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2099.322394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.322394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.122394 (E_RNA) where: Base-Base interactions energy: -1306.406 where: short stacking energy: -568.697 Base-Backbone interact. energy: 5.566 local terms energy: -620.281771 where: bonds (distance) C4'-P energy: -120.140 bonds (distance) P-C4' energy: -148.228 flat angles C4'-P-C4' energy: -126.314 flat angles P-C4'-P energy: -94.819 tors. eta vs tors. theta energy: -130.780 Dist. restrs. and SS energy: -178.200 (S_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: 67 Temperature: 1.300000 Total energy: -1789.270886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.270886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.870886 (E_RNA) where: Base-Base interactions energy: -1053.640 where: short stacking energy: -492.710 Base-Backbone interact. energy: -0.046 local terms energy: -550.184937 where: bonds (distance) C4'-P energy: -122.346 bonds (distance) P-C4' energy: -124.683 flat angles C4'-P-C4' energy: -145.959 flat angles P-C4'-P energy: -72.302 tors. eta vs tors. theta energy: -84.894 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1239.261477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.261477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.461477 (E_RNA) where: Base-Base interactions energy: -630.794 where: short stacking energy: -336.838 Base-Backbone interact. energy: 0.732 local terms energy: -490.400069 where: bonds (distance) C4'-P energy: -137.940 bonds (distance) P-C4' energy: -130.407 flat angles C4'-P-C4' energy: -109.120 flat angles P-C4'-P energy: -69.080 tors. eta vs tors. theta energy: -43.852 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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -3012.529039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.529039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.329039 (E_RNA) where: Base-Base interactions energy: -1955.516 where: short stacking energy: -862.870 Base-Backbone interact. energy: -6.975 local terms energy: -889.838110 where: bonds (distance) C4'-P energy: -156.604 bonds (distance) P-C4' energy: -174.205 flat angles C4'-P-C4' energy: -190.399 flat angles P-C4'-P energy: -125.021 tors. eta vs tors. theta energy: -243.609 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2921.971908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.971908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.771908 (E_RNA) where: Base-Base interactions energy: -1886.111 where: short stacking energy: -810.289 Base-Backbone interact. energy: -5.833 local terms energy: -860.827178 where: bonds (distance) C4'-P energy: -157.553 bonds (distance) P-C4' energy: -160.885 flat angles C4'-P-C4' energy: -184.608 flat angles P-C4'-P energy: -134.132 tors. eta vs tors. theta energy: -223.650 Dist. restrs. and SS energy: -169.200 (S_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: 68 Temperature: 1.000000 Total energy: -2821.866830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.866830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.866830 (E_RNA) where: Base-Base interactions energy: -1880.928 where: short stacking energy: -803.094 Base-Backbone interact. energy: 1.964 local terms energy: -816.902251 where: bonds (distance) C4'-P energy: -139.363 bonds (distance) P-C4' energy: -156.219 flat angles C4'-P-C4' energy: -176.190 flat angles P-C4'-P energy: -120.200 tors. eta vs tors. theta energy: -224.930 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2793.128434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.128434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.728434 (E_RNA) where: Base-Base interactions energy: -1809.766 where: short stacking energy: -762.703 Base-Backbone interact. energy: 1.213 local terms energy: -799.175068 where: bonds (distance) C4'-P energy: -160.123 bonds (distance) P-C4' energy: -150.755 flat angles C4'-P-C4' energy: -178.771 flat angles P-C4'-P energy: -93.515 tors. eta vs tors. theta energy: -216.013 Dist. restrs. and SS energy: -185.400 (S_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: 68 Temperature: 1.100000 Total energy: -2559.854066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.854066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.254066 (E_RNA) where: Base-Base interactions energy: -1681.636 where: short stacking energy: -700.294 Base-Backbone interact. energy: -3.149 local terms energy: -754.468611 where: bonds (distance) C4'-P energy: -132.823 bonds (distance) P-C4' energy: -166.856 flat angles C4'-P-C4' energy: -158.549 flat angles P-C4'-P energy: -108.754 tors. eta vs tors. theta energy: -187.487 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2305.313828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.313828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.113828 (E_RNA) where: Base-Base interactions energy: -1478.307 where: short stacking energy: -650.189 Base-Backbone interact. energy: 1.004 local terms energy: -685.810772 where: bonds (distance) C4'-P energy: -135.411 bonds (distance) P-C4' energy: -128.666 flat angles C4'-P-C4' energy: -151.890 flat angles P-C4'-P energy: -106.932 tors. eta vs tors. theta energy: -162.912 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2258.381870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.381870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.781870 (E_RNA) where: Base-Base interactions energy: -1453.183 where: short stacking energy: -611.072 Base-Backbone interact. energy: -5.335 local terms energy: -679.263633 where: bonds (distance) C4'-P energy: -129.068 bonds (distance) P-C4' energy: -138.130 flat angles C4'-P-C4' energy: -162.149 flat angles P-C4'-P energy: -105.186 tors. eta vs tors. theta energy: -144.731 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2134.834932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.834932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.434932 (E_RNA) where: Base-Base interactions energy: -1326.347 where: short stacking energy: -565.195 Base-Backbone interact. energy: 3.418 local terms energy: -626.506012 where: bonds (distance) C4'-P energy: -144.857 bonds (distance) P-C4' energy: -111.258 flat angles C4'-P-C4' energy: -149.461 flat angles P-C4'-P energy: -84.896 tors. eta vs tors. theta energy: -136.034 Dist. restrs. and SS energy: -185.400 (S_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: 68 Temperature: 1.300000 Total energy: -1756.917151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.917151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.517151 (E_RNA) where: Base-Base interactions energy: -975.528 where: short stacking energy: -446.994 Base-Backbone interact. energy: -0.941 local terms energy: -595.048103 where: bonds (distance) C4'-P energy: -118.462 bonds (distance) P-C4' energy: -148.421 flat angles C4'-P-C4' energy: -164.596 flat angles P-C4'-P energy: -76.879 tors. eta vs tors. theta energy: -86.691 Dist. restrs. and SS energy: -185.400 (S_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: 68 Temperature: 1.350000 Total energy: -1216.886672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1216.886672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.286672 (E_RNA) where: Base-Base interactions energy: -624.764 where: short stacking energy: -290.522 Base-Backbone interact. energy: -3.958 local terms energy: -467.564931 where: bonds (distance) C4'-P energy: -131.410 bonds (distance) P-C4' energy: -140.537 flat angles C4'-P-C4' energy: -104.525 flat angles P-C4'-P energy: -79.918 tors. eta vs tors. theta energy: -11.175 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -3041.651369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.651369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.851369 (E_RNA) where: Base-Base interactions energy: -1996.090 where: short stacking energy: -869.474 Base-Backbone interact. energy: -3.605 local terms energy: -878.156011 where: bonds (distance) C4'-P energy: -160.312 bonds (distance) P-C4' energy: -161.921 flat angles C4'-P-C4' energy: -185.660 flat angles P-C4'-P energy: -134.704 tors. eta vs tors. theta energy: -235.559 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2922.099170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2922.099170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.699170 (E_RNA) where: Base-Base interactions energy: -1899.492 where: short stacking energy: -805.085 Base-Backbone interact. energy: -6.671 local terms energy: -848.536314 where: bonds (distance) C4'-P energy: -152.249 bonds (distance) P-C4' energy: -171.926 flat angles C4'-P-C4' energy: -183.848 flat angles P-C4'-P energy: -125.310 tors. eta vs tors. theta energy: -215.202 Dist. restrs. and SS energy: -167.400 (S_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: -2824.658608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.658608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.458608 (E_RNA) where: Base-Base interactions energy: -1897.931 where: short stacking energy: -818.312 Base-Backbone interact. energy: 4.105 local terms energy: -797.632640 where: bonds (distance) C4'-P energy: -147.222 bonds (distance) P-C4' energy: -158.686 flat angles C4'-P-C4' energy: -169.796 flat angles P-C4'-P energy: -104.229 tors. eta vs tors. theta energy: -217.699 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2807.981012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.981012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.581012 (E_RNA) where: Base-Base interactions energy: -1826.163 where: short stacking energy: -778.395 Base-Backbone interact. energy: 3.348 local terms energy: -799.766531 where: bonds (distance) C4'-P energy: -151.848 bonds (distance) P-C4' energy: -141.891 flat angles C4'-P-C4' energy: -177.847 flat angles P-C4'-P energy: -117.378 tors. eta vs tors. theta energy: -210.802 Dist. restrs. and SS energy: -185.400 (S_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: 69 Temperature: 1.100000 Total energy: -2555.260016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.260016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.460016 (E_RNA) where: Base-Base interactions energy: -1683.999 where: short stacking energy: -708.410 Base-Backbone interact. energy: 0.873 local terms energy: -753.334280 where: bonds (distance) C4'-P energy: -135.124 bonds (distance) P-C4' energy: -148.111 flat angles C4'-P-C4' energy: -164.391 flat angles P-C4'-P energy: -101.808 tors. eta vs tors. theta energy: -203.901 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2380.445512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.445512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.045512 (E_RNA) where: Base-Base interactions energy: -1531.280 where: short stacking energy: -653.771 Base-Backbone interact. energy: 2.474 local terms energy: -711.239473 where: bonds (distance) C4'-P energy: -129.759 bonds (distance) P-C4' energy: -146.222 flat angles C4'-P-C4' energy: -161.644 flat angles P-C4'-P energy: -105.167 tors. eta vs tors. theta energy: -168.446 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2279.771932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.771932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.971932 (E_RNA) where: Base-Base interactions energy: -1483.796 where: short stacking energy: -660.502 Base-Backbone interact. energy: 3.975 local terms energy: -681.151085 where: bonds (distance) C4'-P energy: -129.738 bonds (distance) P-C4' energy: -154.170 flat angles C4'-P-C4' energy: -157.589 flat angles P-C4'-P energy: -73.376 tors. eta vs tors. theta energy: -166.279 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: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2125.707075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.707075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.107075 (E_RNA) where: Base-Base interactions energy: -1314.922 where: short stacking energy: -571.060 Base-Backbone interact. energy: 0.382 local terms energy: -627.567368 where: bonds (distance) C4'-P energy: -118.423 bonds (distance) P-C4' energy: -136.785 flat angles C4'-P-C4' energy: -144.187 flat angles P-C4'-P energy: -84.334 tors. eta vs tors. theta energy: -143.839 Dist. restrs. and SS energy: -183.600 (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: 69 Temperature: 1.300000 Total energy: -1649.543897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.543897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.743897 (E_RNA) where: Base-Base interactions energy: -963.754 where: short stacking energy: -423.458 Base-Backbone interact. energy: -3.835 local terms energy: -500.155572 where: bonds (distance) C4'-P energy: -131.437 bonds (distance) P-C4' energy: -132.770 flat angles C4'-P-C4' energy: -105.242 flat angles P-C4'-P energy: -78.369 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: -181.800 (S_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: 69 Temperature: 1.350000 Total energy: -1221.747758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1221.747758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.947758 (E_RNA) where: Base-Base interactions energy: -615.775 where: short stacking energy: -318.054 Base-Backbone interact. energy: 0.168 local terms energy: -496.340790 where: bonds (distance) C4'-P energy: -133.020 bonds (distance) P-C4' energy: -147.075 flat angles C4'-P-C4' energy: -114.621 flat angles P-C4'-P energy: -67.558 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -3026.230896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.230896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.630896 (E_RNA) where: Base-Base interactions energy: -1959.805 where: short stacking energy: -836.993 Base-Backbone interact. energy: -3.384 local terms energy: -897.442612 where: bonds (distance) C4'-P energy: -152.261 bonds (distance) P-C4' energy: -174.042 flat angles C4'-P-C4' energy: -202.406 flat angles P-C4'-P energy: -140.517 tors. eta vs tors. theta energy: -228.217 Dist. restrs. and SS energy: -165.600 (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: 70 Temperature: 0.950000 Total energy: -2931.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.690469 (E_RNA) where: Base-Base interactions energy: -1899.568 where: short stacking energy: -819.258 Base-Backbone interact. energy: -3.039 local terms energy: -858.082731 where: bonds (distance) C4'-P energy: -151.122 bonds (distance) P-C4' energy: -167.499 flat angles C4'-P-C4' energy: -182.698 flat angles P-C4'-P energy: -125.854 tors. eta vs tors. theta energy: -230.910 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2888.828465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.828465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.428465 (E_RNA) where: Base-Base interactions energy: -1850.220 where: short stacking energy: -828.250 Base-Backbone interact. energy: -1.509 local terms energy: -851.698949 where: bonds (distance) C4'-P energy: -160.497 bonds (distance) P-C4' energy: -154.252 flat angles C4'-P-C4' energy: -173.759 flat angles P-C4'-P energy: -122.157 tors. eta vs tors. theta energy: -241.034 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2751.652789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.652789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.852789 (E_RNA) where: Base-Base interactions energy: -1797.609 where: short stacking energy: -804.942 Base-Backbone interact. energy: -0.613 local terms energy: -825.630512 where: bonds (distance) C4'-P energy: -154.389 bonds (distance) P-C4' energy: -156.649 flat angles C4'-P-C4' energy: -174.988 flat angles P-C4'-P energy: -121.355 tors. eta vs tors. theta energy: -218.249 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: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2607.966578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.966578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.966578 (E_RNA) where: Base-Base interactions energy: -1737.274 where: short stacking energy: -742.569 Base-Backbone interact. energy: -3.195 local terms energy: -750.497111 where: bonds (distance) C4'-P energy: -154.234 bonds (distance) P-C4' energy: -132.379 flat angles C4'-P-C4' energy: -156.079 flat angles P-C4'-P energy: -99.126 tors. eta vs tors. theta energy: -208.678 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: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -2308.174729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.174729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.374729 (E_RNA) where: Base-Base interactions energy: -1426.892 where: short stacking energy: -625.896 Base-Backbone interact. energy: -2.928 local terms energy: -741.554418 where: bonds (distance) C4'-P energy: -151.740 bonds (distance) P-C4' energy: -155.155 flat angles C4'-P-C4' energy: -166.713 flat angles P-C4'-P energy: -111.441 tors. eta vs tors. theta energy: -156.505 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2245.447685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.447685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.847685 (E_RNA) where: Base-Base interactions energy: -1462.763 where: short stacking energy: -646.393 Base-Backbone interact. energy: -0.522 local terms energy: -661.563377 where: bonds (distance) C4'-P energy: -134.441 bonds (distance) P-C4' energy: -120.349 flat angles C4'-P-C4' energy: -150.985 flat angles P-C4'-P energy: -100.214 tors. eta vs tors. theta energy: -155.574 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2078.167970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.567970 (E_RNA) where: Base-Base interactions energy: -1249.042 where: short stacking energy: -564.950 Base-Backbone interact. energy: 0.732 local terms energy: -646.257297 where: bonds (distance) C4'-P energy: -127.627 bonds (distance) P-C4' energy: -130.257 flat angles C4'-P-C4' energy: -166.120 flat angles P-C4'-P energy: -88.072 tors. eta vs tors. theta energy: -134.181 Dist. restrs. and SS energy: -183.600 (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: 70 Temperature: 1.300000 Total energy: -1651.463655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.463655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.463655 (E_RNA) where: Base-Base interactions energy: -915.488 where: short stacking energy: -438.320 Base-Backbone interact. energy: 2.749 local terms energy: -558.725241 where: bonds (distance) C4'-P energy: -123.786 bonds (distance) P-C4' energy: -148.853 flat angles C4'-P-C4' energy: -133.322 flat angles P-C4'-P energy: -69.680 tors. eta vs tors. theta energy: -83.085 Dist. restrs. and SS energy: -180.000 (S_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: 70 Temperature: 1.350000 Total energy: -1194.012460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1194.012460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.012460 (E_RNA) where: Base-Base interactions energy: -605.259 where: short stacking energy: -332.681 Base-Backbone interact. energy: -1.285 local terms energy: -470.468469 where: bonds (distance) C4'-P energy: -129.541 bonds (distance) P-C4' energy: -134.051 flat angles C4'-P-C4' energy: -126.823 flat angles P-C4'-P energy: -55.614 tors. eta vs tors. theta energy: -24.440 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: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -3052.262778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.262778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.462778 (E_RNA) where: Base-Base interactions energy: -1973.890 where: short stacking energy: -866.303 Base-Backbone interact. energy: -1.466 local terms energy: -913.106398 where: bonds (distance) C4'-P energy: -170.545 bonds (distance) P-C4' energy: -173.085 flat angles C4'-P-C4' energy: -194.392 flat angles P-C4'-P energy: -123.851 tors. eta vs tors. theta energy: -251.233 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2992.669767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.669767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.269767 (E_RNA) where: Base-Base interactions energy: -1941.670 where: short stacking energy: -850.343 Base-Backbone interact. energy: -1.846 local terms energy: -863.753792 where: bonds (distance) C4'-P energy: -140.823 bonds (distance) P-C4' energy: -168.076 flat angles C4'-P-C4' energy: -180.801 flat angles P-C4'-P energy: -136.147 tors. eta vs tors. theta energy: -237.906 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2898.811502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.811502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.611502 (E_RNA) where: Base-Base interactions energy: -1865.192 where: short stacking energy: -823.887 Base-Backbone interact. energy: -5.116 local terms energy: -859.304224 where: bonds (distance) C4'-P energy: -171.144 bonds (distance) P-C4' energy: -163.009 flat angles C4'-P-C4' energy: -182.589 flat angles P-C4'-P energy: -106.254 tors. eta vs tors. theta energy: -236.309 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2702.680344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.680344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.280344 (E_RNA) where: Base-Base interactions energy: -1772.433 where: short stacking energy: -779.697 Base-Backbone interact. energy: -4.906 local terms energy: -802.941131 where: bonds (distance) C4'-P energy: -151.253 bonds (distance) P-C4' energy: -157.377 flat angles C4'-P-C4' energy: -167.599 flat angles P-C4'-P energy: -121.373 tors. eta vs tors. theta energy: -205.339 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2582.484658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.484658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.484658 (E_RNA) where: Base-Base interactions energy: -1711.512 where: short stacking energy: -724.570 Base-Backbone interact. energy: -1.225 local terms energy: -752.748197 where: bonds (distance) C4'-P energy: -151.514 bonds (distance) P-C4' energy: -139.042 flat angles C4'-P-C4' energy: -173.405 flat angles P-C4'-P energy: -95.472 tors. eta vs tors. theta energy: -193.314 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: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2324.593998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.593998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.593998 (E_RNA) where: Base-Base interactions energy: -1456.429 where: short stacking energy: -661.441 Base-Backbone interact. energy: 1.080 local terms energy: -752.245014 where: bonds (distance) C4'-P energy: -142.807 bonds (distance) P-C4' energy: -154.020 flat angles C4'-P-C4' energy: -168.142 flat angles P-C4'-P energy: -112.409 tors. eta vs tors. theta energy: -174.868 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2263.213653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.213653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.813653 (E_RNA) where: Base-Base interactions energy: -1447.074 where: short stacking energy: -631.769 Base-Backbone interact. energy: -6.112 local terms energy: -669.627140 where: bonds (distance) C4'-P energy: -111.445 bonds (distance) P-C4' energy: -142.943 flat angles C4'-P-C4' energy: -167.062 flat angles P-C4'-P energy: -92.855 tors. eta vs tors. theta energy: -155.321 Dist. restrs. and SS energy: -140.400 (S_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: 71 Temperature: 1.250000 Total energy: -2018.583631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.583631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.783631 (E_RNA) where: Base-Base interactions energy: -1259.525 where: short stacking energy: -538.568 Base-Backbone interact. energy: 2.923 local terms energy: -580.181538 where: bonds (distance) C4'-P energy: -128.734 bonds (distance) P-C4' energy: -114.361 flat angles C4'-P-C4' energy: -131.528 flat angles P-C4'-P energy: -87.907 tors. eta vs tors. theta energy: -117.651 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1668.104603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.104603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1488.104603 (E_RNA) where: Base-Base interactions energy: -943.740 where: short stacking energy: -449.336 Base-Backbone interact. energy: -0.844 local terms energy: -543.520005 where: bonds (distance) C4'-P energy: -118.930 bonds (distance) P-C4' energy: -138.205 flat angles C4'-P-C4' energy: -129.851 flat angles P-C4'-P energy: -75.945 tors. eta vs tors. theta energy: -80.589 Dist. restrs. and SS energy: -180.000 (S_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: 71 Temperature: 1.350000 Total energy: -1175.703702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1175.703702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.703702 (E_RNA) where: Base-Base interactions energy: -567.824 where: short stacking energy: -290.406 Base-Backbone interact. energy: -4.483 local terms energy: -486.397251 where: bonds (distance) C4'-P energy: -141.614 bonds (distance) P-C4' energy: -133.247 flat angles C4'-P-C4' energy: -115.222 flat angles P-C4'-P energy: -84.560 tors. eta vs tors. theta energy: -11.755 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -3061.558665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.558665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.758665 (E_RNA) where: Base-Base interactions energy: -1984.939 where: short stacking energy: -865.303 Base-Backbone interact. energy: -3.650 local terms energy: -909.169241 where: bonds (distance) C4'-P energy: -170.112 bonds (distance) P-C4' energy: -167.768 flat angles C4'-P-C4' energy: -194.218 flat angles P-C4'-P energy: -128.568 tors. eta vs tors. theta energy: -248.504 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2985.793367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.793367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.593367 (E_RNA) where: Base-Base interactions energy: -1917.442 where: short stacking energy: -866.056 Base-Backbone interact. energy: -1.817 local terms energy: -879.334539 where: bonds (distance) C4'-P energy: -160.517 bonds (distance) P-C4' energy: -168.069 flat angles C4'-P-C4' energy: -182.401 flat angles P-C4'-P energy: -122.328 tors. eta vs tors. theta energy: -246.020 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2860.012994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.012994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.012994 (E_RNA) where: Base-Base interactions energy: -1861.138 where: short stacking energy: -817.554 Base-Backbone interact. energy: 0.195 local terms energy: -828.069533 where: bonds (distance) C4'-P energy: -154.717 bonds (distance) P-C4' energy: -167.825 flat angles C4'-P-C4' energy: -176.531 flat angles P-C4'-P energy: -107.953 tors. eta vs tors. theta energy: -221.043 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2726.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.084689 (E_RNA) where: Base-Base interactions energy: -1786.614 where: short stacking energy: -785.426 Base-Backbone interact. energy: -3.073 local terms energy: -809.397352 where: bonds (distance) C4'-P energy: -153.135 bonds (distance) P-C4' energy: -154.829 flat angles C4'-P-C4' energy: -177.953 flat angles P-C4'-P energy: -108.923 tors. eta vs tors. theta energy: -214.559 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2634.358311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.358311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.758311 (E_RNA) where: Base-Base interactions energy: -1726.840 where: short stacking energy: -719.312 Base-Backbone interact. energy: -3.271 local terms energy: -783.646526 where: bonds (distance) C4'-P energy: -162.556 bonds (distance) P-C4' energy: -168.795 flat angles C4'-P-C4' energy: -156.660 flat angles P-C4'-P energy: -102.283 tors. eta vs tors. theta energy: -193.352 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2410.685787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.685787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.285787 (E_RNA) where: Base-Base interactions energy: -1546.237 where: short stacking energy: -645.431 Base-Backbone interact. energy: 2.933 local terms energy: -744.980923 where: bonds (distance) C4'-P energy: -146.043 bonds (distance) P-C4' energy: -144.070 flat angles C4'-P-C4' energy: -168.594 flat angles P-C4'-P energy: -107.092 tors. eta vs tors. theta energy: -179.183 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2205.385182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.385182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.985182 (E_RNA) where: Base-Base interactions energy: -1369.915 where: short stacking energy: -582.784 Base-Backbone interact. energy: -6.600 local terms energy: -688.470446 where: bonds (distance) C4'-P energy: -132.103 bonds (distance) P-C4' energy: -151.650 flat angles C4'-P-C4' energy: -160.344 flat angles P-C4'-P energy: -122.297 tors. eta vs tors. theta energy: -122.076 Dist. restrs. and SS energy: -140.400 (S_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: 72 Temperature: 1.250000 Total energy: -1919.649559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.649559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.249559 (E_RNA) where: Base-Base interactions energy: -1153.839 where: short stacking energy: -520.568 Base-Backbone interact. energy: -2.913 local terms energy: -577.496966 where: bonds (distance) C4'-P energy: -140.332 bonds (distance) P-C4' energy: -110.163 flat angles C4'-P-C4' energy: -149.110 flat angles P-C4'-P energy: -75.170 tors. eta vs tors. theta energy: -102.721 Dist. restrs. and SS energy: -185.400 (S_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: 72 Temperature: 1.300000 Total energy: -1656.902106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.902106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.902106 (E_RNA) where: Base-Base interactions energy: -929.887 where: short stacking energy: -458.713 Base-Backbone interact. energy: -3.686 local terms energy: -543.329002 where: bonds (distance) C4'-P energy: -117.322 bonds (distance) P-C4' energy: -133.835 flat angles C4'-P-C4' energy: -144.892 flat angles P-C4'-P energy: -81.242 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: -180.000 (S_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: 72 Temperature: 1.350000 Total energy: -1141.313791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.313791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.113791 (E_RNA) where: Base-Base interactions energy: -520.838 where: short stacking energy: -282.487 Base-Backbone interact. energy: 2.018 local terms energy: -507.294197 where: bonds (distance) C4'-P energy: -152.905 bonds (distance) P-C4' energy: -126.816 flat angles C4'-P-C4' energy: -127.936 flat angles P-C4'-P energy: -89.278 tors. eta vs tors. theta energy: -10.359 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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -3028.349892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.349892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.749892 (E_RNA) where: Base-Base interactions energy: -1986.024 where: short stacking energy: -861.975 Base-Backbone interact. energy: -2.001 local terms energy: -874.724513 where: bonds (distance) C4'-P energy: -165.904 bonds (distance) P-C4' energy: -159.815 flat angles C4'-P-C4' energy: -188.182 flat angles P-C4'-P energy: -125.558 tors. eta vs tors. theta energy: -235.266 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -3011.013801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.013801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.813801 (E_RNA) where: Base-Base interactions energy: -1950.241 where: short stacking energy: -861.833 Base-Backbone interact. energy: -3.948 local terms energy: -869.625507 where: bonds (distance) C4'-P energy: -161.992 bonds (distance) P-C4' energy: -162.457 flat angles C4'-P-C4' energy: -188.606 flat angles P-C4'-P energy: -119.655 tors. eta vs tors. theta energy: -236.915 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2882.831920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2882.831920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.631920 (E_RNA) where: Base-Base interactions energy: -1877.933 where: short stacking energy: -827.439 Base-Backbone interact. energy: -4.604 local terms energy: -831.095773 where: bonds (distance) C4'-P energy: -154.211 bonds (distance) P-C4' energy: -164.091 flat angles C4'-P-C4' energy: -172.668 flat angles P-C4'-P energy: -118.479 tors. eta vs tors. theta energy: -221.646 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2670.245379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.245379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.845379 (E_RNA) where: Base-Base interactions energy: -1756.624 where: short stacking energy: -765.240 Base-Backbone interact. energy: 5.184 local terms energy: -796.405326 where: bonds (distance) C4'-P energy: -158.544 bonds (distance) P-C4' energy: -162.200 flat angles C4'-P-C4' energy: -161.430 flat angles P-C4'-P energy: -107.230 tors. eta vs tors. theta energy: -207.001 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2583.615038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.615038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.015038 (E_RNA) where: Base-Base interactions energy: -1662.863 where: short stacking energy: -731.819 Base-Backbone interact. energy: 1.733 local terms energy: -801.885260 where: bonds (distance) C4'-P energy: -129.437 bonds (distance) P-C4' energy: -151.641 flat angles C4'-P-C4' energy: -179.907 flat angles P-C4'-P energy: -129.292 tors. eta vs tors. theta energy: -211.608 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2384.182564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.182564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.782564 (E_RNA) where: Base-Base interactions energy: -1526.245 where: short stacking energy: -667.965 Base-Backbone interact. energy: -3.686 local terms energy: -731.851591 where: bonds (distance) C4'-P energy: -130.772 bonds (distance) P-C4' energy: -148.980 flat angles C4'-P-C4' energy: -155.841 flat angles P-C4'-P energy: -117.398 tors. eta vs tors. theta energy: -178.861 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2127.954686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.954686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.754686 (E_RNA) where: Base-Base interactions energy: -1355.922 where: short stacking energy: -596.505 Base-Backbone interact. energy: -4.798 local terms energy: -634.035427 where: bonds (distance) C4'-P energy: -119.737 bonds (distance) P-C4' energy: -161.643 flat angles C4'-P-C4' energy: -137.509 flat angles P-C4'-P energy: -81.973 tors. eta vs tors. theta energy: -133.173 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: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1926.421342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.421342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.621342 (E_RNA) where: Base-Base interactions energy: -1128.719 where: short stacking energy: -524.686 Base-Backbone interact. energy: 0.139 local terms energy: -616.041166 where: bonds (distance) C4'-P energy: -147.120 bonds (distance) P-C4' energy: -138.642 flat angles C4'-P-C4' energy: -147.818 flat angles P-C4'-P energy: -91.216 tors. eta vs tors. theta energy: -91.245 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1706.728803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.728803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.928803 (E_RNA) where: Base-Base interactions energy: -918.741 where: short stacking energy: -427.286 Base-Backbone interact. energy: 2.336 local terms energy: -608.523611 where: bonds (distance) C4'-P energy: -143.220 bonds (distance) P-C4' energy: -142.240 flat angles C4'-P-C4' energy: -141.929 flat angles P-C4'-P energy: -105.429 tors. eta vs tors. theta energy: -75.706 Dist. restrs. and SS energy: -181.800 (S_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: 73 Temperature: 1.350000 Total energy: -1145.387903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.387903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.387903 (E_RNA) where: Base-Base interactions energy: -569.410 where: short stacking energy: -297.167 Base-Backbone interact. energy: -0.376 local terms energy: -458.601471 where: bonds (distance) C4'-P energy: -145.439 bonds (distance) P-C4' energy: -134.975 flat angles C4'-P-C4' energy: -110.485 flat angles P-C4'-P energy: -53.431 tors. eta vs tors. theta energy: -14.271 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: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -3073.292906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.292906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.092906 (E_RNA) where: Base-Base interactions energy: -1987.719 where: short stacking energy: -857.687 Base-Backbone interact. energy: -5.765 local terms energy: -892.608406 where: bonds (distance) C4'-P energy: -163.047 bonds (distance) P-C4' energy: -176.400 flat angles C4'-P-C4' energy: -187.498 flat angles P-C4'-P energy: -128.435 tors. eta vs tors. theta energy: -237.229 Dist. restrs. and SS energy: -187.200 (S_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: 74 Temperature: 0.950000 Total energy: -2964.453791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.453791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.853791 (E_RNA) where: Base-Base interactions energy: -1950.653 where: short stacking energy: -830.757 Base-Backbone interact. energy: -7.206 local terms energy: -840.995446 where: bonds (distance) C4'-P energy: -143.647 bonds (distance) P-C4' energy: -165.004 flat angles C4'-P-C4' energy: -174.956 flat angles P-C4'-P energy: -132.137 tors. eta vs tors. theta energy: -225.252 Dist. restrs. and SS energy: -165.600 (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: 74 Temperature: 1.000000 Total energy: -2876.423446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.423446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.623446 (E_RNA) where: Base-Base interactions energy: -1871.015 where: short stacking energy: -816.462 Base-Backbone interact. energy: -1.546 local terms energy: -840.062388 where: bonds (distance) C4'-P energy: -162.631 bonds (distance) P-C4' energy: -157.747 flat angles C4'-P-C4' energy: -191.204 flat angles P-C4'-P energy: -115.849 tors. eta vs tors. theta energy: -212.631 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2672.029359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.029359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.429359 (E_RNA) where: Base-Base interactions energy: -1751.999 where: short stacking energy: -726.547 Base-Backbone interact. energy: -2.262 local terms energy: -788.168148 where: bonds (distance) C4'-P energy: -153.593 bonds (distance) P-C4' energy: -159.289 flat angles C4'-P-C4' energy: -174.402 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -196.001 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2606.843324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.843324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.243324 (E_RNA) where: Base-Base interactions energy: -1720.116 where: short stacking energy: -737.310 Base-Backbone interact. energy: -2.358 local terms energy: -763.768707 where: bonds (distance) C4'-P energy: -148.151 bonds (distance) P-C4' energy: -132.202 flat angles C4'-P-C4' energy: -175.144 flat angles P-C4'-P energy: -112.235 tors. eta vs tors. theta energy: -196.037 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -2357.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.552173 (E_RNA) where: Base-Base interactions energy: -1548.181 where: short stacking energy: -643.830 Base-Backbone interact. energy: -6.652 local terms energy: -680.718965 where: bonds (distance) C4'-P energy: -133.383 bonds (distance) P-C4' energy: -136.656 flat angles C4'-P-C4' energy: -163.700 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -169.372 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2141.075464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.075464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.875464 (E_RNA) where: Base-Base interactions energy: -1358.585 where: short stacking energy: -586.085 Base-Backbone interact. energy: 4.347 local terms energy: -644.637452 where: bonds (distance) C4'-P energy: -140.405 bonds (distance) P-C4' energy: -122.930 flat angles C4'-P-C4' energy: -156.552 flat angles P-C4'-P energy: -95.350 tors. eta vs tors. theta energy: -129.401 Dist. restrs. and SS energy: -142.200 (S_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: 74 Temperature: 1.250000 Total energy: -1916.258446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.258446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.458446 (E_RNA) where: Base-Base interactions energy: -1139.948 where: short stacking energy: -496.371 Base-Backbone interact. energy: 3.276 local terms energy: -597.786957 where: bonds (distance) C4'-P energy: -128.561 bonds (distance) P-C4' energy: -129.060 flat angles C4'-P-C4' energy: -156.209 flat angles P-C4'-P energy: -83.323 tors. eta vs tors. theta energy: -100.633 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1678.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.918959 (E_RNA) where: Base-Base interactions energy: -956.416 where: short stacking energy: -453.658 Base-Backbone interact. energy: -2.966 local terms energy: -537.537843 where: bonds (distance) C4'-P energy: -134.834 bonds (distance) P-C4' energy: -121.582 flat angles C4'-P-C4' energy: -132.016 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -83.354 Dist. restrs. and SS energy: -181.800 (S_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: 74 Temperature: 1.350000 Total energy: -1130.740633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.740633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.940633 (E_RNA) where: Base-Base interactions energy: -533.497 where: short stacking energy: -308.620 Base-Backbone interact. energy: -1.361 local terms energy: -477.082301 where: bonds (distance) C4'-P energy: -110.159 bonds (distance) P-C4' energy: -131.996 flat angles C4'-P-C4' energy: -139.005 flat angles P-C4'-P energy: -84.973 tors. eta vs tors. theta energy: -10.949 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: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -3084.361082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.361082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.761082 (E_RNA) where: Base-Base interactions energy: -2008.555 where: short stacking energy: -875.181 Base-Backbone interact. energy: -1.443 local terms energy: -890.762610 where: bonds (distance) C4'-P energy: -170.606 bonds (distance) P-C4' energy: -158.145 flat angles C4'-P-C4' energy: -185.036 flat angles P-C4'-P energy: -132.676 tors. eta vs tors. theta energy: -244.300 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2986.709507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.709507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.109507 (E_RNA) where: Base-Base interactions energy: -1962.553 where: short stacking energy: -837.883 Base-Backbone interact. energy: -4.309 local terms energy: -854.246942 where: bonds (distance) C4'-P energy: -160.297 bonds (distance) P-C4' energy: -161.217 flat angles C4'-P-C4' energy: -182.017 flat angles P-C4'-P energy: -113.491 tors. eta vs tors. theta energy: -237.226 Dist. restrs. and SS energy: -165.600 (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: 75 Temperature: 1.000000 Total energy: -2827.567256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.567256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.367256 (E_RNA) where: Base-Base interactions energy: -1838.183 where: short stacking energy: -760.565 Base-Backbone interact. energy: -5.111 local terms energy: -815.073167 where: bonds (distance) C4'-P energy: -138.806 bonds (distance) P-C4' energy: -152.229 flat angles C4'-P-C4' energy: -194.878 flat angles P-C4'-P energy: -120.803 tors. eta vs tors. theta energy: -208.358 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2676.232783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.232783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.032783 (E_RNA) where: Base-Base interactions energy: -1731.779 where: short stacking energy: -761.028 Base-Backbone interact. energy: -5.721 local terms energy: -814.532707 where: bonds (distance) C4'-P energy: -151.875 bonds (distance) P-C4' energy: -166.883 flat angles C4'-P-C4' energy: -175.489 flat angles P-C4'-P energy: -109.739 tors. eta vs tors. theta energy: -210.546 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2605.390112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.390112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.790112 (E_RNA) where: Base-Base interactions energy: -1724.783 where: short stacking energy: -741.249 Base-Backbone interact. energy: -2.434 local terms energy: -757.573862 where: bonds (distance) C4'-P energy: -132.217 bonds (distance) P-C4' energy: -157.433 flat angles C4'-P-C4' energy: -167.483 flat angles P-C4'-P energy: -103.588 tors. eta vs tors. theta energy: -196.853 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2416.509170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.509170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.909170 (E_RNA) where: Base-Base interactions energy: -1582.329 where: short stacking energy: -657.758 Base-Backbone interact. energy: -1.270 local terms energy: -712.310351 where: bonds (distance) C4'-P energy: -129.900 bonds (distance) P-C4' energy: -168.349 flat angles C4'-P-C4' energy: -138.463 flat angles P-C4'-P energy: -91.610 tors. eta vs tors. theta energy: -183.989 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2086.710458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.710458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.710458 (E_RNA) where: Base-Base interactions energy: -1274.825 where: short stacking energy: -558.803 Base-Backbone interact. energy: -1.626 local terms energy: -675.259245 where: bonds (distance) C4'-P energy: -149.346 bonds (distance) P-C4' energy: -143.047 flat angles C4'-P-C4' energy: -155.129 flat angles P-C4'-P energy: -90.512 tors. eta vs tors. theta energy: -137.225 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -1833.128951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.128951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.728951 (E_RNA) where: Base-Base interactions energy: -1046.593 where: short stacking energy: -510.385 Base-Backbone interact. energy: -5.205 local terms energy: -604.930554 where: bonds (distance) C4'-P energy: -113.595 bonds (distance) P-C4' energy: -147.945 flat angles C4'-P-C4' energy: -141.586 flat angles P-C4'-P energy: -86.877 tors. eta vs tors. theta energy: -114.928 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1678.491901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.491901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.691901 (E_RNA) where: Base-Base interactions energy: -961.152 where: short stacking energy: -423.001 Base-Backbone interact. energy: -4.033 local terms energy: -531.507001 where: bonds (distance) C4'-P energy: -126.073 bonds (distance) P-C4' energy: -132.302 flat angles C4'-P-C4' energy: -136.857 flat angles P-C4'-P energy: -68.605 tors. eta vs tors. theta energy: -67.670 Dist. restrs. and SS energy: -181.800 (S_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: 75 Temperature: 1.350000 Total energy: -1132.122534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.122534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.722534 (E_RNA) where: Base-Base interactions energy: -534.692 where: short stacking energy: -309.538 Base-Backbone interact. energy: -3.178 local terms energy: -480.852372 where: bonds (distance) C4'-P energy: -123.285 bonds (distance) P-C4' energy: -120.409 flat angles C4'-P-C4' energy: -127.608 flat angles P-C4'-P energy: -84.200 tors. eta vs tors. theta energy: -25.350 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: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -3092.612268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.612268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.412268 (E_RNA) where: Base-Base interactions energy: -2001.825 where: short stacking energy: -842.398 Base-Backbone interact. energy: -4.693 local terms energy: -898.894012 where: bonds (distance) C4'-P energy: -168.147 bonds (distance) P-C4' energy: -174.416 flat angles C4'-P-C4' energy: -194.975 flat angles P-C4'-P energy: -123.854 tors. eta vs tors. theta energy: -237.501 Dist. restrs. and SS energy: -187.200 (S_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: 76 Temperature: 0.950000 Total energy: -3038.593212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.593212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.193212 (E_RNA) where: Base-Base interactions energy: -1990.916 where: short stacking energy: -825.511 Base-Backbone interact. energy: -8.795 local terms energy: -871.483058 where: bonds (distance) C4'-P energy: -153.698 bonds (distance) P-C4' energy: -175.469 flat angles C4'-P-C4' energy: -193.076 flat angles P-C4'-P energy: -117.060 tors. eta vs tors. theta energy: -232.180 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2816.752186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.152186 (E_RNA) where: Base-Base interactions energy: -1847.282 where: short stacking energy: -771.708 Base-Backbone interact. energy: -6.193 local terms energy: -797.677164 where: bonds (distance) C4'-P energy: -140.461 bonds (distance) P-C4' energy: -147.327 flat angles C4'-P-C4' energy: -178.534 flat angles P-C4'-P energy: -122.467 tors. eta vs tors. theta energy: -208.887 Dist. restrs. and SS energy: -165.600 (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: 76 Temperature: 1.050000 Total energy: -2659.172818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.172818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.972818 (E_RNA) where: Base-Base interactions energy: -1724.902 where: short stacking energy: -728.606 Base-Backbone interact. energy: -3.330 local terms energy: -806.741023 where: bonds (distance) C4'-P energy: -148.712 bonds (distance) P-C4' energy: -149.356 flat angles C4'-P-C4' energy: -169.520 flat angles P-C4'-P energy: -129.667 tors. eta vs tors. theta energy: -209.487 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2616.123519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.123519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.723519 (E_RNA) where: Base-Base interactions energy: -1723.920 where: short stacking energy: -747.058 Base-Backbone interact. energy: -0.120 local terms energy: -769.683577 where: bonds (distance) C4'-P energy: -142.876 bonds (distance) P-C4' energy: -160.209 flat angles C4'-P-C4' energy: -163.649 flat angles P-C4'-P energy: -105.267 tors. eta vs tors. theta energy: -197.683 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2408.672319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.672319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.072319 (E_RNA) where: Base-Base interactions energy: -1572.690 where: short stacking energy: -682.243 Base-Backbone interact. energy: 0.896 local terms energy: -716.278088 where: bonds (distance) C4'-P energy: -124.936 bonds (distance) P-C4' energy: -145.686 flat angles C4'-P-C4' energy: -160.230 flat angles P-C4'-P energy: -101.480 tors. eta vs tors. theta energy: -183.946 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2186.278486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.278486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.878486 (E_RNA) where: Base-Base interactions energy: -1396.166 where: short stacking energy: -614.164 Base-Backbone interact. energy: -0.165 local terms energy: -649.547376 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -139.783 flat angles C4'-P-C4' energy: -152.989 flat angles P-C4'-P energy: -91.764 tors. eta vs tors. theta energy: -148.474 Dist. restrs. and SS energy: -140.400 (S_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: 76 Temperature: 1.250000 Total energy: -1926.148738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.148738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.748738 (E_RNA) where: Base-Base interactions energy: -1163.752 where: short stacking energy: -507.332 Base-Backbone interact. energy: 3.971 local terms energy: -580.967325 where: bonds (distance) C4'-P energy: -135.896 bonds (distance) P-C4' energy: -130.205 flat angles C4'-P-C4' energy: -134.641 flat angles P-C4'-P energy: -84.133 tors. eta vs tors. theta energy: -96.092 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1690.927728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.927728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.527728 (E_RNA) where: Base-Base interactions energy: -929.959 where: short stacking energy: -443.898 Base-Backbone interact. energy: 6.026 local terms energy: -581.595628 where: bonds (distance) C4'-P energy: -144.315 bonds (distance) P-C4' energy: -135.426 flat angles C4'-P-C4' energy: -126.483 flat angles P-C4'-P energy: -92.229 tors. eta vs tors. theta energy: -83.142 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1166.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1166.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.056408 (E_RNA) where: Base-Base interactions energy: -568.667 where: short stacking energy: -326.780 Base-Backbone interact. energy: 0.974 local terms energy: -483.363911 where: bonds (distance) C4'-P energy: -131.612 bonds (distance) P-C4' energy: -154.239 flat angles C4'-P-C4' energy: -111.261 flat angles P-C4'-P energy: -71.873 tors. eta vs tors. theta energy: -14.378 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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -3123.619351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.619351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.819351 (E_RNA) where: Base-Base interactions energy: -2047.197 where: short stacking energy: -904.771 Base-Backbone interact. energy: -1.111 local terms energy: -893.511822 where: bonds (distance) C4'-P energy: -148.647 bonds (distance) P-C4' energy: -176.723 flat angles C4'-P-C4' energy: -194.190 flat angles P-C4'-P energy: -118.326 tors. eta vs tors. theta energy: -255.626 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -3035.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.352859 (E_RNA) where: Base-Base interactions energy: -1995.706 where: short stacking energy: -844.494 Base-Backbone interact. energy: -5.549 local terms energy: -869.097963 where: bonds (distance) C4'-P energy: -163.040 bonds (distance) P-C4' energy: -173.129 flat angles C4'-P-C4' energy: -178.573 flat angles P-C4'-P energy: -122.611 tors. eta vs tors. theta energy: -231.744 Dist. restrs. and SS energy: -165.600 (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: 77 Temperature: 1.000000 Total energy: -2829.549779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2829.549779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.549779 (E_RNA) where: Base-Base interactions energy: -1839.104 where: short stacking energy: -786.334 Base-Backbone interact. energy: -4.085 local terms energy: -815.361381 where: bonds (distance) C4'-P energy: -137.893 bonds (distance) P-C4' energy: -164.263 flat angles C4'-P-C4' energy: -175.616 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -215.108 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2708.463311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.463311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.463311 (E_RNA) where: Base-Base interactions energy: -1766.562 where: short stacking energy: -764.495 Base-Backbone interact. energy: -7.642 local terms energy: -808.259269 where: bonds (distance) C4'-P energy: -149.888 bonds (distance) P-C4' energy: -153.393 flat angles C4'-P-C4' energy: -178.203 flat angles P-C4'-P energy: -106.819 tors. eta vs tors. theta energy: -219.956 Dist. restrs. and SS energy: -126.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2621.971026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.971026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.771026 (E_RNA) where: Base-Base interactions energy: -1732.165 where: short stacking energy: -751.919 Base-Backbone interact. energy: -1.129 local terms energy: -773.477347 where: bonds (distance) C4'-P energy: -146.070 bonds (distance) P-C4' energy: -151.000 flat angles C4'-P-C4' energy: -165.645 flat angles P-C4'-P energy: -99.388 tors. eta vs tors. theta energy: -211.374 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: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2442.211106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.211106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.811106 (E_RNA) where: Base-Base interactions energy: -1602.735 where: short stacking energy: -689.679 Base-Backbone interact. energy: -1.537 local terms energy: -715.538903 where: bonds (distance) C4'-P energy: -132.431 bonds (distance) P-C4' energy: -150.142 flat angles C4'-P-C4' energy: -153.366 flat angles P-C4'-P energy: -99.726 tors. eta vs tors. theta energy: -179.873 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2120.495441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.495441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.295441 (E_RNA) where: Base-Base interactions energy: -1319.306 where: short stacking energy: -615.676 Base-Backbone interact. energy: -3.291 local terms energy: -655.698477 where: bonds (distance) C4'-P energy: -140.934 bonds (distance) P-C4' energy: -137.621 flat angles C4'-P-C4' energy: -137.837 flat angles P-C4'-P energy: -104.726 tors. eta vs tors. theta energy: -134.581 Dist. restrs. and SS energy: -142.200 (S_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: -1947.691056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.691056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.091056 (E_RNA) where: Base-Base interactions energy: -1145.911 where: short stacking energy: -530.300 Base-Backbone interact. energy: -2.235 local terms energy: -615.945478 where: bonds (distance) C4'-P energy: -145.914 bonds (distance) P-C4' energy: -127.831 flat angles C4'-P-C4' energy: -126.769 flat angles P-C4'-P energy: -87.432 tors. eta vs tors. theta energy: -127.999 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1645.160626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.160626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.760626 (E_RNA) where: Base-Base interactions energy: -944.003 where: short stacking energy: -441.453 Base-Backbone interact. energy: 3.615 local terms energy: -519.372469 where: bonds (distance) C4'-P energy: -120.160 bonds (distance) P-C4' energy: -125.149 flat angles C4'-P-C4' energy: -137.557 flat angles P-C4'-P energy: -77.565 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1204.211110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1204.211110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.611110 (E_RNA) where: Base-Base interactions energy: -626.933 where: short stacking energy: -298.533 Base-Backbone interact. energy: 0.603 local terms energy: -457.280697 where: bonds (distance) C4'-P energy: -139.294 bonds (distance) P-C4' energy: -124.278 flat angles C4'-P-C4' energy: -123.569 flat angles P-C4'-P energy: -63.660 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -3060.810498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.810498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.410498 (E_RNA) where: Base-Base interactions energy: -1982.261 where: short stacking energy: -853.775 Base-Backbone interact. energy: -3.626 local terms energy: -898.523018 where: bonds (distance) C4'-P energy: -175.599 bonds (distance) P-C4' energy: -164.906 flat angles C4'-P-C4' energy: -184.834 flat angles P-C4'-P energy: -127.627 tors. eta vs tors. theta energy: -245.557 Dist. restrs. and SS energy: -176.400 (S_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: 78 Temperature: 0.950000 Total energy: -3040.997458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.997458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.397458 (E_RNA) where: Base-Base interactions energy: -2006.500 where: short stacking energy: -843.729 Base-Backbone interact. energy: 0.954 local terms energy: -869.851558 where: bonds (distance) C4'-P energy: -164.753 bonds (distance) P-C4' energy: -144.462 flat angles C4'-P-C4' energy: -198.609 flat angles P-C4'-P energy: -118.761 tors. eta vs tors. theta energy: -243.267 Dist. restrs. and SS energy: -165.600 (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: 78 Temperature: 1.000000 Total energy: -2816.707637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.707637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.707637 (E_RNA) where: Base-Base interactions energy: -1842.318 where: short stacking energy: -784.575 Base-Backbone interact. energy: -5.640 local terms energy: -797.748838 where: bonds (distance) C4'-P energy: -131.374 bonds (distance) P-C4' energy: -160.909 flat angles C4'-P-C4' energy: -188.260 flat angles P-C4'-P energy: -117.087 tors. eta vs tors. theta energy: -200.119 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2677.225128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.225128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.025128 (E_RNA) where: Base-Base interactions energy: -1758.042 where: short stacking energy: -809.694 Base-Backbone interact. energy: -0.502 local terms energy: -794.481544 where: bonds (distance) C4'-P energy: -124.437 bonds (distance) P-C4' energy: -162.179 flat angles C4'-P-C4' energy: -177.807 flat angles P-C4'-P energy: -99.286 tors. eta vs tors. theta energy: -230.773 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2594.242801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.242801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.042801 (E_RNA) where: Base-Base interactions energy: -1715.115 where: short stacking energy: -711.192 Base-Backbone interact. energy: -2.504 local terms energy: -761.423438 where: bonds (distance) C4'-P energy: -147.396 bonds (distance) P-C4' energy: -164.569 flat angles C4'-P-C4' energy: -152.281 flat angles P-C4'-P energy: -102.777 tors. eta vs tors. theta energy: -194.400 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2444.793841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.793841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.793841 (E_RNA) where: Base-Base interactions energy: -1611.091 where: short stacking energy: -714.708 Base-Backbone interact. energy: -3.249 local terms energy: -713.453642 where: bonds (distance) C4'-P energy: -133.258 bonds (distance) P-C4' energy: -136.840 flat angles C4'-P-C4' energy: -170.682 flat angles P-C4'-P energy: -88.572 tors. eta vs tors. theta energy: -184.102 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: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2181.531340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.531340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.331340 (E_RNA) where: Base-Base interactions energy: -1366.591 where: short stacking energy: -635.353 Base-Backbone interact. energy: -2.012 local terms energy: -661.729013 where: bonds (distance) C4'-P energy: -117.361 bonds (distance) P-C4' energy: -147.217 flat angles C4'-P-C4' energy: -158.291 flat angles P-C4'-P energy: -98.867 tors. eta vs tors. theta energy: -139.993 Dist. restrs. and SS energy: -151.200 (S_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: -1937.845493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.845493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.645493 (E_RNA) where: Base-Base interactions energy: -1142.719 where: short stacking energy: -503.278 Base-Backbone interact. energy: 2.828 local terms energy: -610.754703 where: bonds (distance) C4'-P energy: -127.910 bonds (distance) P-C4' energy: -146.592 flat angles C4'-P-C4' energy: -142.411 flat angles P-C4'-P energy: -82.818 tors. eta vs tors. theta energy: -111.024 Dist. restrs. and SS energy: -187.200 (S_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: 78 Temperature: 1.300000 Total energy: -1689.379557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.379557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.979557 (E_RNA) where: Base-Base interactions energy: -978.150 where: short stacking energy: -448.033 Base-Backbone interact. energy: 3.566 local terms energy: -529.396286 where: bonds (distance) C4'-P energy: -126.017 bonds (distance) P-C4' energy: -123.644 flat angles C4'-P-C4' energy: -132.248 flat angles P-C4'-P energy: -79.949 tors. eta vs tors. theta energy: -67.539 Dist. restrs. and SS energy: -185.400 (S_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: 78 Temperature: 1.350000 Total energy: -1258.495231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1258.495231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.895231 (E_RNA) where: Base-Base interactions energy: -650.420 where: short stacking energy: -326.656 Base-Backbone interact. energy: 12.047 local terms energy: -499.522351 where: bonds (distance) C4'-P energy: -136.095 bonds (distance) P-C4' energy: -151.051 flat angles C4'-P-C4' energy: -111.608 flat angles P-C4'-P energy: -75.883 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -3051.673701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.673701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.873701 (E_RNA) where: Base-Base interactions energy: -1963.753 where: short stacking energy: -848.744 Base-Backbone interact. energy: -3.101 local terms energy: -903.019918 where: bonds (distance) C4'-P energy: -170.036 bonds (distance) P-C4' energy: -158.439 flat angles C4'-P-C4' energy: -200.667 flat angles P-C4'-P energy: -130.353 tors. eta vs tors. theta energy: -243.525 Dist. restrs. and SS energy: -181.800 (S_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: 79 Temperature: 0.950000 Total energy: -3014.725550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.725550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.925550 (E_RNA) where: Base-Base interactions energy: -2013.998 where: short stacking energy: -830.551 Base-Backbone interact. energy: -5.566 local terms energy: -831.361562 where: bonds (distance) C4'-P energy: -148.778 bonds (distance) P-C4' energy: -152.978 flat angles C4'-P-C4' energy: -170.850 flat angles P-C4'-P energy: -128.709 tors. eta vs tors. theta energy: -230.046 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2799.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.917797 (E_RNA) where: Base-Base interactions energy: -1821.453 where: short stacking energy: -759.660 Base-Backbone interact. energy: -3.242 local terms energy: -802.222740 where: bonds (distance) C4'-P energy: -135.699 bonds (distance) P-C4' energy: -150.153 flat angles C4'-P-C4' energy: -175.638 flat angles P-C4'-P energy: -123.388 tors. eta vs tors. theta energy: -217.345 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2707.256125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.256125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.056125 (E_RNA) where: Base-Base interactions energy: -1798.095 where: short stacking energy: -747.661 Base-Backbone interact. energy: -5.930 local terms energy: -770.031057 where: bonds (distance) C4'-P energy: -134.502 bonds (distance) P-C4' energy: -160.662 flat angles C4'-P-C4' energy: -168.790 flat angles P-C4'-P energy: -93.986 tors. eta vs tors. theta energy: -212.092 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2653.655483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.655483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.055483 (E_RNA) where: Base-Base interactions energy: -1728.752 where: short stacking energy: -726.167 Base-Backbone interact. energy: -3.915 local terms energy: -800.388394 where: bonds (distance) C4'-P energy: -153.755 bonds (distance) P-C4' energy: -149.779 flat angles C4'-P-C4' energy: -169.014 flat angles P-C4'-P energy: -123.339 tors. eta vs tors. theta energy: -204.501 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2404.009282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.009282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.409282 (E_RNA) where: Base-Base interactions energy: -1582.646 where: short stacking energy: -666.776 Base-Backbone interact. energy: -3.938 local terms energy: -696.825287 where: bonds (distance) C4'-P energy: -160.714 bonds (distance) P-C4' energy: -132.991 flat angles C4'-P-C4' energy: -157.078 flat angles P-C4'-P energy: -79.990 tors. eta vs tors. theta energy: -166.052 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2235.353930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.353930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.753930 (E_RNA) where: Base-Base interactions energy: -1397.135 where: short stacking energy: -644.239 Base-Backbone interact. energy: -0.996 local terms energy: -689.622955 where: bonds (distance) C4'-P energy: -135.990 bonds (distance) P-C4' energy: -168.055 flat angles C4'-P-C4' energy: -159.116 flat angles P-C4'-P energy: -88.592 tors. eta vs tors. theta energy: -137.870 Dist. restrs. and SS energy: -147.600 (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: 79 Temperature: 1.250000 Total energy: -1875.963643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.963643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.363643 (E_RNA) where: Base-Base interactions energy: -1113.422 where: short stacking energy: -486.415 Base-Backbone interact. energy: 0.286 local terms energy: -579.227432 where: bonds (distance) C4'-P energy: -121.012 bonds (distance) P-C4' energy: -141.702 flat angles C4'-P-C4' energy: -140.979 flat angles P-C4'-P energy: -75.447 tors. eta vs tors. theta energy: -100.088 Dist. restrs. and SS energy: -183.600 (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: 79 Temperature: 1.300000 Total energy: -1745.154561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.154561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.554561 (E_RNA) where: Base-Base interactions energy: -1016.258 where: short stacking energy: -463.024 Base-Backbone interact. energy: -3.192 local terms energy: -542.104442 where: bonds (distance) C4'-P energy: -122.019 bonds (distance) P-C4' energy: -129.815 flat angles C4'-P-C4' energy: -132.968 flat angles P-C4'-P energy: -70.300 tors. eta vs tors. theta energy: -87.002 Dist. restrs. and SS energy: -183.600 (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: 79 Temperature: 1.350000 Total energy: -1323.115908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1323.115908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1200.715908 (E_RNA) where: Base-Base interactions energy: -712.897 where: short stacking energy: -370.856 Base-Backbone interact. energy: 1.941 local terms energy: -489.759147 where: bonds (distance) C4'-P energy: -121.218 bonds (distance) P-C4' energy: -133.775 flat angles C4'-P-C4' energy: -114.303 flat angles P-C4'-P energy: -82.237 tors. eta vs tors. theta energy: -38.226 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: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -3085.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.404841 (E_RNA) where: Base-Base interactions energy: -2016.750 where: short stacking energy: -870.995 Base-Backbone interact. energy: -2.623 local terms energy: -879.031510 where: bonds (distance) C4'-P energy: -156.441 bonds (distance) P-C4' energy: -172.594 flat angles C4'-P-C4' energy: -189.783 flat angles P-C4'-P energy: -121.864 tors. eta vs tors. theta energy: -238.349 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -3001.864328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.864328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.264328 (E_RNA) where: Base-Base interactions energy: -1999.572 where: short stacking energy: -819.260 Base-Backbone interact. energy: -1.725 local terms energy: -834.967079 where: bonds (distance) C4'-P energy: -162.954 bonds (distance) P-C4' energy: -163.803 flat angles C4'-P-C4' energy: -175.288 flat angles P-C4'-P energy: -115.180 tors. eta vs tors. theta energy: -217.743 Dist. restrs. and SS energy: -165.600 (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: 80 Temperature: 1.000000 Total energy: -2809.686031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.686031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.886031 (E_RNA) where: Base-Base interactions energy: -1843.718 where: short stacking energy: -780.397 Base-Backbone interact. energy: -5.829 local terms energy: -823.338714 where: bonds (distance) C4'-P energy: -166.253 bonds (distance) P-C4' energy: -152.893 flat angles C4'-P-C4' energy: -170.590 flat angles P-C4'-P energy: -115.820 tors. eta vs tors. theta energy: -217.783 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2792.231695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.231695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.231695 (E_RNA) where: Base-Base interactions energy: -1810.901 where: short stacking energy: -779.920 Base-Backbone interact. energy: -4.204 local terms energy: -806.126482 where: bonds (distance) C4'-P energy: -150.552 bonds (distance) P-C4' energy: -160.109 flat angles C4'-P-C4' energy: -173.811 flat angles P-C4'-P energy: -105.641 tors. eta vs tors. theta energy: -216.014 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2570.615083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.615083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.015083 (E_RNA) where: Base-Base interactions energy: -1682.724 where: short stacking energy: -722.199 Base-Backbone interact. energy: -6.711 local terms energy: -760.580770 where: bonds (distance) C4'-P energy: -130.702 bonds (distance) P-C4' energy: -166.452 flat angles C4'-P-C4' energy: -154.654 flat angles P-C4'-P energy: -114.740 tors. eta vs tors. theta energy: -194.032 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2435.285348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.285348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.485348 (E_RNA) where: Base-Base interactions energy: -1584.545 where: short stacking energy: -674.356 Base-Backbone interact. energy: -2.781 local terms energy: -729.159699 where: bonds (distance) C4'-P energy: -146.767 bonds (distance) P-C4' energy: -150.247 flat angles C4'-P-C4' energy: -162.987 flat angles P-C4'-P energy: -102.795 tors. eta vs tors. theta energy: -166.363 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: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2192.770845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.770845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.770845 (E_RNA) where: Base-Base interactions energy: -1404.255 where: short stacking energy: -642.041 Base-Backbone interact. energy: 2.616 local terms energy: -647.131489 where: bonds (distance) C4'-P energy: -131.639 bonds (distance) P-C4' energy: -130.124 flat angles C4'-P-C4' energy: -153.055 flat angles P-C4'-P energy: -92.733 tors. eta vs tors. theta energy: -139.580 Dist. restrs. and SS energy: -144.000 (S_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: -1894.005371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.005371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.205371 (E_RNA) where: Base-Base interactions energy: -1112.363 where: short stacking energy: -441.398 Base-Backbone interact. energy: 1.935 local terms energy: -601.777316 where: bonds (distance) C4'-P energy: -145.118 bonds (distance) P-C4' energy: -149.243 flat angles C4'-P-C4' energy: -128.135 flat angles P-C4'-P energy: -95.355 tors. eta vs tors. theta energy: -83.926 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1801.954555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.954555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.354555 (E_RNA) where: Base-Base interactions energy: -1024.494 where: short stacking energy: -479.724 Base-Backbone interact. energy: 8.036 local terms energy: -601.896426 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -137.720 flat angles C4'-P-C4' energy: -149.916 flat angles P-C4'-P energy: -91.629 tors. eta vs tors. theta energy: -86.888 Dist. restrs. and SS energy: -183.600 (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: 80 Temperature: 1.350000 Total energy: -1247.871602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.871602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.271602 (E_RNA) where: Base-Base interactions energy: -723.993 where: short stacking energy: -343.942 Base-Backbone interact. energy: 1.536 local terms energy: -404.815337 where: bonds (distance) C4'-P energy: -115.235 bonds (distance) P-C4' energy: -122.179 flat angles C4'-P-C4' energy: -92.957 flat angles P-C4'-P energy: -68.102 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -3142.092561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.092561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.692561 (E_RNA) where: Base-Base interactions energy: -2082.426 where: short stacking energy: -911.469 Base-Backbone interact. energy: -1.174 local terms energy: -873.092920 where: bonds (distance) C4'-P energy: -169.829 bonds (distance) P-C4' energy: -164.007 flat angles C4'-P-C4' energy: -164.031 flat angles P-C4'-P energy: -120.197 tors. eta vs tors. theta energy: -255.028 Dist. restrs. and SS energy: -185.400 (S_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: 81 Temperature: 0.950000 Total energy: -3015.269815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.269815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.669815 (E_RNA) where: Base-Base interactions energy: -1970.082 where: short stacking energy: -818.457 Base-Backbone interact. energy: -6.892 local terms energy: -872.695241 where: bonds (distance) C4'-P energy: -177.511 bonds (distance) P-C4' energy: -167.142 flat angles C4'-P-C4' energy: -175.276 flat angles P-C4'-P energy: -127.571 tors. eta vs tors. theta energy: -225.195 Dist. restrs. and SS energy: -165.600 (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: 81 Temperature: 1.000000 Total energy: -2857.168865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2857.168865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.968865 (E_RNA) where: Base-Base interactions energy: -1864.129 where: short stacking energy: -802.895 Base-Backbone interact. energy: -5.996 local terms energy: -844.843514 where: bonds (distance) C4'-P energy: -153.435 bonds (distance) P-C4' energy: -165.330 flat angles C4'-P-C4' energy: -183.692 flat angles P-C4'-P energy: -123.294 tors. eta vs tors. theta energy: -219.093 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2759.384737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.384737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.584737 (E_RNA) where: Base-Base interactions energy: -1796.890 where: short stacking energy: -759.942 Base-Backbone interact. energy: -4.097 local terms energy: -785.597880 where: bonds (distance) C4'-P energy: -136.646 bonds (distance) P-C4' energy: -165.646 flat angles C4'-P-C4' energy: -162.944 flat angles P-C4'-P energy: -111.886 tors. eta vs tors. theta energy: -208.476 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2564.543829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.543829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.143829 (E_RNA) where: Base-Base interactions energy: -1684.260 where: short stacking energy: -696.637 Base-Backbone interact. energy: 2.732 local terms energy: -751.616175 where: bonds (distance) C4'-P energy: -144.823 bonds (distance) P-C4' energy: -158.537 flat angles C4'-P-C4' energy: -163.786 flat angles P-C4'-P energy: -103.638 tors. eta vs tors. theta energy: -180.833 Dist. restrs. and SS energy: -131.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2466.687605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.687605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.487605 (E_RNA) where: Base-Base interactions energy: -1595.232 where: short stacking energy: -668.741 Base-Backbone interact. energy: -2.098 local terms energy: -754.158019 where: bonds (distance) C4'-P energy: -142.190 bonds (distance) P-C4' energy: -161.860 flat angles C4'-P-C4' energy: -172.572 flat angles P-C4'-P energy: -99.902 tors. eta vs tors. theta energy: -177.633 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: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2173.040924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.640924 (E_RNA) where: Base-Base interactions energy: -1363.839 where: short stacking energy: -585.683 Base-Backbone interact. energy: -4.690 local terms energy: -655.112118 where: bonds (distance) C4'-P energy: -131.044 bonds (distance) P-C4' energy: -152.061 flat angles C4'-P-C4' energy: -139.350 flat angles P-C4'-P energy: -102.299 tors. eta vs tors. theta energy: -130.358 Dist. restrs. and SS energy: -149.400 (S_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: -1887.952931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.952931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.552931 (E_RNA) where: Base-Base interactions energy: -1131.573 where: short stacking energy: -476.418 Base-Backbone interact. energy: -0.471 local terms energy: -579.508812 where: bonds (distance) C4'-P energy: -134.968 bonds (distance) P-C4' energy: -148.589 flat angles C4'-P-C4' energy: -146.875 flat angles P-C4'-P energy: -76.924 tors. eta vs tors. theta energy: -72.153 Dist. restrs. and SS energy: -176.400 (S_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: 81 Temperature: 1.300000 Total energy: -1691.351361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.351361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.751361 (E_RNA) where: Base-Base interactions energy: -980.938 where: short stacking energy: -433.319 Base-Backbone interact. energy: 1.563 local terms energy: -528.376300 where: bonds (distance) C4'-P energy: -123.634 bonds (distance) P-C4' energy: -137.703 flat angles C4'-P-C4' energy: -139.963 flat angles P-C4'-P energy: -77.025 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: -183.600 (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: 81 Temperature: 1.350000 Total energy: -1301.369200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1301.369200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1187.969200 (E_RNA) where: Base-Base interactions energy: -732.267 where: short stacking energy: -336.501 Base-Backbone interact. energy: 0.712 local terms energy: -456.414797 where: bonds (distance) C4'-P energy: -122.102 bonds (distance) P-C4' energy: -124.907 flat angles C4'-P-C4' energy: -122.989 flat angles P-C4'-P energy: -66.461 tors. eta vs tors. theta energy: -19.956 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: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -3136.221366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.221366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.021366 (E_RNA) where: Base-Base interactions energy: -2057.157 where: short stacking energy: -898.372 Base-Backbone interact. energy: -1.757 local terms energy: -890.107375 where: bonds (distance) C4'-P energy: -163.598 bonds (distance) P-C4' energy: -167.691 flat angles C4'-P-C4' energy: -183.233 flat angles P-C4'-P energy: -124.523 tors. eta vs tors. theta energy: -251.062 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -3008.588529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.588529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.588529 (E_RNA) where: Base-Base interactions energy: -1999.357 where: short stacking energy: -818.075 Base-Backbone interact. energy: -3.750 local terms energy: -843.482232 where: bonds (distance) C4'-P energy: -146.622 bonds (distance) P-C4' energy: -165.095 flat angles C4'-P-C4' energy: -177.282 flat angles P-C4'-P energy: -121.800 tors. eta vs tors. theta energy: -232.683 Dist. restrs. and SS energy: -162.000 (S_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: 82 Temperature: 1.000000 Total energy: -2802.728784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.728784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.328784 (E_RNA) where: Base-Base interactions energy: -1851.622 where: short stacking energy: -785.248 Base-Backbone interact. energy: -5.927 local terms energy: -795.779701 where: bonds (distance) C4'-P energy: -151.783 bonds (distance) P-C4' energy: -137.445 flat angles C4'-P-C4' energy: -172.226 flat angles P-C4'-P energy: -120.665 tors. eta vs tors. theta energy: -213.661 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2725.715240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.715240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.515240 (E_RNA) where: Base-Base interactions energy: -1767.966 where: short stacking energy: -723.465 Base-Backbone interact. energy: -1.210 local terms energy: -787.339096 where: bonds (distance) C4'-P energy: -156.113 bonds (distance) P-C4' energy: -159.735 flat angles C4'-P-C4' energy: -162.725 flat angles P-C4'-P energy: -106.370 tors. eta vs tors. theta energy: -202.396 Dist. restrs. and SS energy: -169.200 (S_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: -2624.789041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.789041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.989041 (E_RNA) where: Base-Base interactions energy: -1704.750 where: short stacking energy: -726.766 Base-Backbone interact. energy: -1.880 local terms energy: -790.358664 where: bonds (distance) C4'-P energy: -136.380 bonds (distance) P-C4' energy: -151.424 flat angles C4'-P-C4' energy: -180.034 flat angles P-C4'-P energy: -122.050 tors. eta vs tors. theta energy: -200.471 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2442.090521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.090521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.690521 (E_RNA) where: Base-Base interactions energy: -1584.672 where: short stacking energy: -681.790 Base-Backbone interact. energy: 1.658 local terms energy: -745.676595 where: bonds (distance) C4'-P energy: -130.649 bonds (distance) P-C4' energy: -156.784 flat angles C4'-P-C4' energy: -172.184 flat angles P-C4'-P energy: -106.706 tors. eta vs tors. theta energy: -179.354 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2164.245998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.245998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.845998 (E_RNA) where: Base-Base interactions energy: -1330.514 where: short stacking energy: -579.282 Base-Backbone interact. energy: 0.453 local terms energy: -657.785586 where: bonds (distance) C4'-P energy: -136.075 bonds (distance) P-C4' energy: -130.128 flat angles C4'-P-C4' energy: -141.317 flat angles P-C4'-P energy: -104.993 tors. eta vs tors. theta energy: -145.274 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1892.154067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.154067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.154067 (E_RNA) where: Base-Base interactions energy: -1113.249 where: short stacking energy: -493.715 Base-Backbone interact. energy: -1.411 local terms energy: -597.494506 where: bonds (distance) C4'-P energy: -125.309 bonds (distance) P-C4' energy: -142.370 flat angles C4'-P-C4' energy: -131.176 flat angles P-C4'-P energy: -101.100 tors. eta vs tors. theta energy: -97.540 Dist. restrs. and SS energy: -180.000 (S_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: 82 Temperature: 1.300000 Total energy: -1740.065190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.065190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.665190 (E_RNA) where: Base-Base interactions energy: -993.127 where: short stacking energy: -462.489 Base-Backbone interact. energy: -5.339 local terms energy: -556.198823 where: bonds (distance) C4'-P energy: -106.666 bonds (distance) P-C4' energy: -136.195 flat angles C4'-P-C4' energy: -149.794 flat angles P-C4'-P energy: -74.307 tors. eta vs tors. theta energy: -89.237 Dist. restrs. and SS energy: -185.400 (S_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: 82 Temperature: 1.350000 Total energy: -1276.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1276.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.734102 (E_RNA) where: Base-Base interactions energy: -666.690 where: short stacking energy: -333.060 Base-Backbone interact. energy: 2.384 local terms energy: -491.427444 where: bonds (distance) C4'-P energy: -112.965 bonds (distance) P-C4' energy: -149.502 flat angles C4'-P-C4' energy: -135.903 flat angles P-C4'-P energy: -72.453 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -3117.445087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.445087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.245087 (E_RNA) where: Base-Base interactions energy: -2020.684 where: short stacking energy: -862.074 Base-Backbone interact. energy: -1.910 local terms energy: -907.651052 where: bonds (distance) C4'-P energy: -158.497 bonds (distance) P-C4' energy: -190.270 flat angles C4'-P-C4' energy: -180.491 flat angles P-C4'-P energy: -123.568 tors. eta vs tors. theta energy: -254.825 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -3023.896225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.896225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.296225 (E_RNA) where: Base-Base interactions energy: -2008.510 where: short stacking energy: -838.848 Base-Backbone interact. energy: -2.879 local terms energy: -846.906880 where: bonds (distance) C4'-P energy: -154.127 bonds (distance) P-C4' energy: -154.842 flat angles C4'-P-C4' energy: -185.211 flat angles P-C4'-P energy: -121.758 tors. eta vs tors. theta energy: -230.968 Dist. restrs. and SS energy: -165.600 (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: 83 Temperature: 1.000000 Total energy: -2811.740591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.740591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.140591 (E_RNA) where: Base-Base interactions energy: -1830.399 where: short stacking energy: -756.654 Base-Backbone interact. energy: -3.081 local terms energy: -830.660452 where: bonds (distance) C4'-P energy: -167.998 bonds (distance) P-C4' energy: -175.307 flat angles C4'-P-C4' energy: -171.763 flat angles P-C4'-P energy: -116.056 tors. eta vs tors. theta energy: -199.536 Dist. restrs. and SS energy: -147.600 (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: 83 Temperature: 1.050000 Total energy: -2772.017123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.017123 (E_RNA) where: Base-Base interactions energy: -1821.499 where: short stacking energy: -798.490 Base-Backbone interact. energy: -1.382 local terms energy: -778.136623 where: bonds (distance) C4'-P energy: -143.367 bonds (distance) P-C4' energy: -149.897 flat angles C4'-P-C4' energy: -162.085 flat angles P-C4'-P energy: -112.175 tors. eta vs tors. theta energy: -210.612 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2615.567072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.567072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.567072 (E_RNA) where: Base-Base interactions energy: -1720.856 where: short stacking energy: -728.307 Base-Backbone interact. energy: -3.223 local terms energy: -774.487638 where: bonds (distance) C4'-P energy: -141.670 bonds (distance) P-C4' energy: -144.404 flat angles C4'-P-C4' energy: -161.049 flat angles P-C4'-P energy: -127.232 tors. eta vs tors. theta energy: -200.133 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: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2400.790410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.790410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.790410 (E_RNA) where: Base-Base interactions energy: -1541.918 where: short stacking energy: -681.690 Base-Backbone interact. energy: 1.442 local terms energy: -743.314459 where: bonds (distance) C4'-P energy: -160.358 bonds (distance) P-C4' energy: -149.712 flat angles C4'-P-C4' energy: -163.336 flat angles P-C4'-P energy: -98.578 tors. eta vs tors. theta energy: -171.330 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: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2172.297356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.297356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.297356 (E_RNA) where: Base-Base interactions energy: -1352.774 where: short stacking energy: -602.553 Base-Backbone interact. energy: -1.414 local terms energy: -647.109199 where: bonds (distance) C4'-P energy: -149.234 bonds (distance) P-C4' energy: -135.127 flat angles C4'-P-C4' energy: -146.794 flat angles P-C4'-P energy: -85.285 tors. eta vs tors. theta energy: -130.668 Dist. restrs. and SS energy: -171.000 (S_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: 83 Temperature: 1.250000 Total energy: -1957.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.374845 (E_RNA) where: Base-Base interactions energy: -1160.438 where: short stacking energy: -539.674 Base-Backbone interact. energy: 0.193 local terms energy: -614.130354 where: bonds (distance) C4'-P energy: -133.922 bonds (distance) P-C4' energy: -132.098 flat angles C4'-P-C4' energy: -151.967 flat angles P-C4'-P energy: -85.015 tors. eta vs tors. theta energy: -111.129 Dist. restrs. and SS energy: -183.600 (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: 83 Temperature: 1.300000 Total energy: -1626.484018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.484018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.284018 (E_RNA) where: Base-Base interactions energy: -875.907 where: short stacking energy: -411.382 Base-Backbone interact. energy: -2.816 local terms energy: -578.560734 where: bonds (distance) C4'-P energy: -128.533 bonds (distance) P-C4' energy: -141.876 flat angles C4'-P-C4' energy: -149.388 flat angles P-C4'-P energy: -99.896 tors. eta vs tors. theta energy: -58.868 Dist. restrs. and SS energy: -169.200 (S_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: 83 Temperature: 1.350000 Total energy: -1255.153828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.153828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.753828 (E_RNA) where: Base-Base interactions energy: -662.688 where: short stacking energy: -350.034 Base-Backbone interact. energy: -1.470 local terms energy: -477.596402 where: bonds (distance) C4'-P energy: -146.574 bonds (distance) P-C4' energy: -157.715 flat angles C4'-P-C4' energy: -94.893 flat angles P-C4'-P energy: -31.812 tors. eta vs tors. theta energy: -46.602 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: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -3094.448263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.448263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.848263 (E_RNA) where: Base-Base interactions energy: -2069.095 where: short stacking energy: -850.048 Base-Backbone interact. energy: -5.349 local terms energy: -854.403461 where: bonds (distance) C4'-P energy: -162.228 bonds (distance) P-C4' energy: -185.561 flat angles C4'-P-C4' energy: -170.121 flat angles P-C4'-P energy: -105.097 tors. eta vs tors. theta energy: -231.397 Dist. restrs. and SS energy: -165.600 (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: 84 Temperature: 0.950000 Total energy: -3049.978327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.978327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.778327 (E_RNA) where: Base-Base interactions energy: -1965.397 where: short stacking energy: -867.370 Base-Backbone interact. energy: 0.078 local terms energy: -897.459793 where: bonds (distance) C4'-P energy: -161.219 bonds (distance) P-C4' energy: -179.979 flat angles C4'-P-C4' energy: -190.167 flat angles P-C4'-P energy: -120.987 tors. eta vs tors. theta energy: -245.107 Dist. restrs. and SS energy: -187.200 (S_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: 84 Temperature: 1.000000 Total energy: -2773.911998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.911998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.111998 (E_RNA) where: Base-Base interactions energy: -1811.168 where: short stacking energy: -773.383 Base-Backbone interact. energy: -4.113 local terms energy: -812.830731 where: bonds (distance) C4'-P energy: -149.568 bonds (distance) P-C4' energy: -146.284 flat angles C4'-P-C4' energy: -184.939 flat angles P-C4'-P energy: -124.909 tors. eta vs tors. theta energy: -207.131 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. 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: -2759.645916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.645916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.245916 (E_RNA) where: Base-Base interactions energy: -1827.555 where: short stacking energy: -799.538 Base-Backbone interact. energy: -1.479 local terms energy: -754.212458 where: bonds (distance) C4'-P energy: -143.725 bonds (distance) P-C4' energy: -121.634 flat angles C4'-P-C4' energy: -168.585 flat angles P-C4'-P energy: -104.454 tors. eta vs tors. theta energy: -215.815 Dist. restrs. and SS energy: -176.400 (S_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: 84 Temperature: 1.100000 Total energy: -2594.473765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.473765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.673765 (E_RNA) where: Base-Base interactions energy: -1725.506 where: short stacking energy: -730.238 Base-Backbone interact. energy: -3.399 local terms energy: -737.768866 where: bonds (distance) C4'-P energy: -137.788 bonds (distance) P-C4' energy: -148.817 flat angles C4'-P-C4' energy: -148.804 flat angles P-C4'-P energy: -112.938 tors. eta vs tors. theta energy: -189.422 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: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2405.150577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.150577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.950577 (E_RNA) where: Base-Base interactions energy: -1558.144 where: short stacking energy: -692.040 Base-Backbone interact. energy: 1.399 local terms energy: -733.204956 where: bonds (distance) C4'-P energy: -145.488 bonds (distance) P-C4' energy: -156.412 flat angles C4'-P-C4' energy: -172.460 flat angles P-C4'-P energy: -87.936 tors. eta vs tors. theta energy: -170.909 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: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2219.923656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.923656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.323656 (E_RNA) where: Base-Base interactions energy: -1374.397 where: short stacking energy: -605.744 Base-Backbone interact. energy: 3.092 local terms energy: -683.018523 where: bonds (distance) C4'-P energy: -134.200 bonds (distance) P-C4' energy: -151.922 flat angles C4'-P-C4' energy: -152.229 flat angles P-C4'-P energy: -94.839 tors. eta vs tors. theta energy: -149.828 Dist. restrs. and SS energy: -165.600 (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: 84 Temperature: 1.250000 Total energy: -1973.659233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.659233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.459233 (E_RNA) where: Base-Base interactions energy: -1171.541 where: short stacking energy: -552.900 Base-Backbone interact. energy: -3.464 local terms energy: -620.454428 where: bonds (distance) C4'-P energy: -122.224 bonds (distance) P-C4' energy: -127.139 flat angles C4'-P-C4' energy: -156.719 flat angles P-C4'-P energy: -96.747 tors. eta vs tors. theta energy: -117.625 Dist. restrs. and SS energy: -178.200 (S_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: 84 Temperature: 1.300000 Total energy: -1643.532427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.532427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.532427 (E_RNA) where: Base-Base interactions energy: -951.104 where: short stacking energy: -420.865 Base-Backbone interact. energy: 6.183 local terms energy: -518.610818 where: bonds (distance) C4'-P energy: -126.196 bonds (distance) P-C4' energy: -139.409 flat angles C4'-P-C4' energy: -131.770 flat angles P-C4'-P energy: -88.030 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: -180.000 (S_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: -1278.170678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.170678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.170678 (E_RNA) where: Base-Base interactions energy: -664.527 where: short stacking energy: -322.983 Base-Backbone interact. energy: -2.589 local terms energy: -494.054427 where: bonds (distance) C4'-P energy: -146.448 bonds (distance) P-C4' energy: -135.575 flat angles C4'-P-C4' energy: -104.712 flat angles P-C4'-P energy: -74.882 tors. eta vs tors. theta energy: -32.437 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -3119.362983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.362983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.762983 (E_RNA) where: Base-Base interactions energy: -2059.503 where: short stacking energy: -856.820 Base-Backbone interact. energy: -4.514 local terms energy: -889.745119 where: bonds (distance) C4'-P energy: -177.116 bonds (distance) P-C4' energy: -154.996 flat angles C4'-P-C4' energy: -199.309 flat angles P-C4'-P energy: -128.259 tors. eta vs tors. theta energy: -230.066 Dist. restrs. and SS energy: -165.600 (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: 85 Temperature: 0.950000 Total energy: -3060.260411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.260411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.860411 (E_RNA) where: Base-Base interactions energy: -1993.831 where: short stacking energy: -857.822 Base-Backbone interact. energy: -3.917 local terms energy: -877.112295 where: bonds (distance) C4'-P energy: -140.926 bonds (distance) P-C4' energy: -177.487 flat angles C4'-P-C4' energy: -184.745 flat angles P-C4'-P energy: -126.695 tors. eta vs tors. theta energy: -247.259 Dist. restrs. and SS energy: -185.400 (S_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: 85 Temperature: 1.000000 Total energy: -2746.530477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.530477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.330477 (E_RNA) where: Base-Base interactions energy: -1788.836 where: short stacking energy: -803.260 Base-Backbone interact. energy: 0.264 local terms energy: -806.757627 where: bonds (distance) C4'-P energy: -136.634 bonds (distance) P-C4' energy: -163.455 flat angles C4'-P-C4' energy: -178.807 flat angles P-C4'-P energy: -112.599 tors. eta vs tors. theta energy: -215.262 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2714.545308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.545308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.545308 (E_RNA) where: Base-Base interactions energy: -1771.796 where: short stacking energy: -765.730 Base-Backbone interact. energy: -4.894 local terms energy: -757.855871 where: bonds (distance) C4'-P energy: -142.750 bonds (distance) P-C4' energy: -138.774 flat angles C4'-P-C4' energy: -174.776 flat angles P-C4'-P energy: -109.369 tors. eta vs tors. theta energy: -192.187 Dist. restrs. and SS energy: -180.000 (S_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: 85 Temperature: 1.100000 Total energy: -2636.533648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.533648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.733648 (E_RNA) where: Base-Base interactions energy: -1737.910 where: short stacking energy: -749.509 Base-Backbone interact. energy: 2.967 local terms energy: -764.790865 where: bonds (distance) C4'-P energy: -135.573 bonds (distance) P-C4' energy: -162.620 flat angles C4'-P-C4' energy: -167.000 flat angles P-C4'-P energy: -111.952 tors. eta vs tors. theta energy: -187.645 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2428.890531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.890531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.290531 (E_RNA) where: Base-Base interactions energy: -1588.538 where: short stacking energy: -693.905 Base-Backbone interact. energy: -2.131 local terms energy: -717.621874 where: bonds (distance) C4'-P energy: -134.450 bonds (distance) P-C4' energy: -145.499 flat angles C4'-P-C4' energy: -154.632 flat angles P-C4'-P energy: -90.671 tors. eta vs tors. theta energy: -192.370 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2222.137443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.137443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.537443 (E_RNA) where: Base-Base interactions energy: -1373.002 where: short stacking energy: -616.575 Base-Backbone interact. energy: -2.964 local terms energy: -680.570776 where: bonds (distance) C4'-P energy: -148.524 bonds (distance) P-C4' energy: -124.726 flat angles C4'-P-C4' energy: -150.913 flat angles P-C4'-P energy: -104.299 tors. eta vs tors. theta energy: -152.108 Dist. restrs. and SS energy: -165.600 (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: 85 Temperature: 1.250000 Total energy: -1999.425253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.425253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.825253 (E_RNA) where: Base-Base interactions energy: -1197.440 where: short stacking energy: -504.559 Base-Backbone interact. energy: 1.722 local terms energy: -620.107314 where: bonds (distance) C4'-P energy: -139.443 bonds (distance) P-C4' energy: -144.600 flat angles C4'-P-C4' energy: -129.009 flat angles P-C4'-P energy: -100.405 tors. eta vs tors. theta energy: -106.650 Dist. restrs. and SS energy: -183.600 (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: 85 Temperature: 1.300000 Total energy: -1691.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.764298 (E_RNA) where: Base-Base interactions energy: -956.113 where: short stacking energy: -459.724 Base-Backbone interact. energy: -2.797 local terms energy: -552.854935 where: bonds (distance) C4'-P energy: -132.241 bonds (distance) P-C4' energy: -135.913 flat angles C4'-P-C4' energy: -127.006 flat angles P-C4'-P energy: -80.919 tors. eta vs tors. theta energy: -76.776 Dist. restrs. and SS energy: -180.000 (S_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: -1278.849927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.849927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1160.049927 (E_RNA) where: Base-Base interactions energy: -651.726 where: short stacking energy: -306.196 Base-Backbone interact. energy: 3.066 local terms energy: -511.390187 where: bonds (distance) C4'-P energy: -137.484 bonds (distance) P-C4' energy: -141.497 flat angles C4'-P-C4' energy: -120.706 flat angles P-C4'-P energy: -84.792 tors. eta vs tors. theta energy: -26.911 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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -3114.628791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.628791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.428791 (E_RNA) where: Base-Base interactions energy: -2071.917 where: short stacking energy: -863.387 Base-Backbone interact. energy: -1.320 local terms energy: -872.191191 where: bonds (distance) C4'-P energy: -162.458 bonds (distance) P-C4' energy: -157.009 flat angles C4'-P-C4' energy: -187.232 flat angles P-C4'-P energy: -121.323 tors. eta vs tors. theta energy: -244.170 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -3038.661814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.661814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.261814 (E_RNA) where: Base-Base interactions energy: -1954.524 where: short stacking energy: -857.993 Base-Backbone interact. energy: -2.686 local terms energy: -896.052139 where: bonds (distance) C4'-P energy: -167.334 bonds (distance) P-C4' energy: -162.163 flat angles C4'-P-C4' energy: -195.211 flat angles P-C4'-P energy: -119.654 tors. eta vs tors. theta energy: -251.690 Dist. restrs. and SS energy: -185.400 (S_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: 86 Temperature: 1.000000 Total energy: -2744.754082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.754082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.554082 (E_RNA) where: Base-Base interactions energy: -1801.545 where: short stacking energy: -785.405 Base-Backbone interact. energy: -5.094 local terms energy: -786.914994 where: bonds (distance) C4'-P energy: -156.979 bonds (distance) P-C4' energy: -139.866 flat angles C4'-P-C4' energy: -160.284 flat angles P-C4'-P energy: -120.197 tors. eta vs tors. theta energy: -209.589 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2720.249219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.249219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.049219 (E_RNA) where: Base-Base interactions energy: -1766.416 where: short stacking energy: -747.674 Base-Backbone interact. energy: -4.399 local terms energy: -771.233562 where: bonds (distance) C4'-P energy: -159.877 bonds (distance) P-C4' energy: -137.882 flat angles C4'-P-C4' energy: -174.453 flat angles P-C4'-P energy: -104.762 tors. eta vs tors. theta energy: -194.261 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2616.558238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.558238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.958238 (E_RNA) where: Base-Base interactions energy: -1745.108 where: short stacking energy: -733.969 Base-Backbone interact. energy: 2.628 local terms energy: -744.478630 where: bonds (distance) C4'-P energy: -133.891 bonds (distance) P-C4' energy: -136.654 flat angles C4'-P-C4' energy: -162.978 flat angles P-C4'-P energy: -111.918 tors. eta vs tors. theta energy: -199.037 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2389.671185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.671185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.271185 (E_RNA) where: Base-Base interactions energy: -1564.267 where: short stacking energy: -678.849 Base-Backbone interact. energy: 1.590 local terms energy: -704.594412 where: bonds (distance) C4'-P energy: -132.678 bonds (distance) P-C4' energy: -133.486 flat angles C4'-P-C4' energy: -157.075 flat angles P-C4'-P energy: -101.271 tors. eta vs tors. theta energy: -180.084 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2249.087288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.087288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.687288 (E_RNA) where: Base-Base interactions energy: -1420.306 where: short stacking energy: -645.635 Base-Backbone interact. energy: 1.827 local terms energy: -663.208911 where: bonds (distance) C4'-P energy: -142.415 bonds (distance) P-C4' energy: -151.530 flat angles C4'-P-C4' energy: -132.051 flat angles P-C4'-P energy: -91.315 tors. eta vs tors. theta energy: -145.898 Dist. restrs. and SS energy: -167.400 (S_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: 86 Temperature: 1.250000 Total energy: -2023.038400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.038400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.438400 (E_RNA) where: Base-Base interactions energy: -1215.455 where: short stacking energy: -557.923 Base-Backbone interact. energy: 4.401 local terms energy: -628.384625 where: bonds (distance) C4'-P energy: -133.317 bonds (distance) P-C4' energy: -139.914 flat angles C4'-P-C4' energy: -154.233 flat angles P-C4'-P energy: -84.877 tors. eta vs tors. theta energy: -116.043 Dist. restrs. and SS energy: -183.600 (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: 86 Temperature: 1.300000 Total energy: -1644.415626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.415626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.615626 (E_RNA) where: Base-Base interactions energy: -904.385 where: short stacking energy: -413.532 Base-Backbone interact. energy: -0.213 local terms energy: -558.017679 where: bonds (distance) C4'-P energy: -125.381 bonds (distance) P-C4' energy: -147.827 flat angles C4'-P-C4' energy: -129.907 flat angles P-C4'-P energy: -99.104 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1287.146365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.146365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1168.346365 (E_RNA) where: Base-Base interactions energy: -709.447 where: short stacking energy: -313.371 Base-Backbone interact. energy: -2.003 local terms energy: -456.897138 where: bonds (distance) C4'-P energy: -126.739 bonds (distance) P-C4' energy: -133.533 flat angles C4'-P-C4' energy: -91.944 flat angles P-C4'-P energy: -74.378 tors. eta vs tors. theta energy: -30.303 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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -3129.735525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.735525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.335525 (E_RNA) where: Base-Base interactions energy: -2044.737 where: short stacking energy: -859.824 Base-Backbone interact. energy: -2.004 local terms energy: -924.593676 where: bonds (distance) C4'-P energy: -177.498 bonds (distance) P-C4' energy: -167.164 flat angles C4'-P-C4' energy: -191.515 flat angles P-C4'-P energy: -143.755 tors. eta vs tors. theta energy: -244.662 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -3051.449675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.449675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.049675 (E_RNA) where: Base-Base interactions energy: -1992.704 where: short stacking energy: -880.185 Base-Backbone interact. energy: -0.770 local terms energy: -872.575774 where: bonds (distance) C4'-P energy: -166.800 bonds (distance) P-C4' energy: -158.927 flat angles C4'-P-C4' energy: -169.965 flat angles P-C4'-P energy: -128.051 tors. eta vs tors. theta energy: -248.833 Dist. restrs. and SS energy: -185.400 (S_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: 87 Temperature: 1.000000 Total energy: -2805.793155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.793155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.593155 (E_RNA) where: Base-Base interactions energy: -1805.017 where: short stacking energy: -786.790 Base-Backbone interact. energy: -6.331 local terms energy: -843.244942 where: bonds (distance) C4'-P energy: -162.698 bonds (distance) P-C4' energy: -169.447 flat angles C4'-P-C4' energy: -162.215 flat angles P-C4'-P energy: -123.383 tors. eta vs tors. theta energy: -225.501 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2765.223901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.223901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.023901 (E_RNA) where: Base-Base interactions energy: -1785.121 where: short stacking energy: -754.655 Base-Backbone interact. energy: 2.234 local terms energy: -813.136657 where: bonds (distance) C4'-P energy: -159.000 bonds (distance) P-C4' energy: -170.779 flat angles C4'-P-C4' energy: -177.638 flat angles P-C4'-P energy: -107.940 tors. eta vs tors. theta energy: -197.780 Dist. restrs. and SS energy: -169.200 (S_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: 87 Temperature: 1.100000 Total energy: -2654.393453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.393453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.193453 (E_RNA) where: Base-Base interactions energy: -1754.615 where: short stacking energy: -723.999 Base-Backbone interact. energy: 0.048 local terms energy: -766.626883 where: bonds (distance) C4'-P energy: -150.491 bonds (distance) P-C4' energy: -161.204 flat angles C4'-P-C4' energy: -163.826 flat angles P-C4'-P energy: -101.958 tors. eta vs tors. theta energy: -189.147 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: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2430.588707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.588707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.588707 (E_RNA) where: Base-Base interactions energy: -1612.333 where: short stacking energy: -671.360 Base-Backbone interact. energy: -3.137 local terms energy: -698.118587 where: bonds (distance) C4'-P energy: -122.236 bonds (distance) P-C4' energy: -152.204 flat angles C4'-P-C4' energy: -159.164 flat angles P-C4'-P energy: -91.259 tors. eta vs tors. theta energy: -173.256 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2309.445045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.845045 (E_RNA) where: Base-Base interactions energy: -1441.311 where: short stacking energy: -649.660 Base-Backbone interact. energy: -3.619 local terms energy: -698.915322 where: bonds (distance) C4'-P energy: -141.391 bonds (distance) P-C4' energy: -156.127 flat angles C4'-P-C4' energy: -156.832 flat angles P-C4'-P energy: -93.177 tors. eta vs tors. theta energy: -151.388 Dist. restrs. and SS energy: -165.600 (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: 87 Temperature: 1.250000 Total energy: -1948.606579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.006579 (E_RNA) where: Base-Base interactions energy: -1106.171 where: short stacking energy: -512.827 Base-Backbone interact. energy: -0.633 local terms energy: -658.202893 where: bonds (distance) C4'-P energy: -151.789 bonds (distance) P-C4' energy: -135.349 flat angles C4'-P-C4' energy: -152.168 flat angles P-C4'-P energy: -110.275 tors. eta vs tors. theta energy: -108.621 Dist. restrs. and SS energy: -183.600 (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: 87 Temperature: 1.300000 Total energy: -1734.392144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.392144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.392144 (E_RNA) where: Base-Base interactions energy: -995.396 where: short stacking energy: -461.805 Base-Backbone interact. energy: 0.030 local terms energy: -559.026230 where: bonds (distance) C4'-P energy: -128.466 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -133.309 flat angles P-C4'-P energy: -83.927 tors. eta vs tors. theta energy: -71.160 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1360.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1360.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.368500 (E_RNA) where: Base-Base interactions energy: -774.389 where: short stacking energy: -382.739 Base-Backbone interact. energy: 4.915 local terms energy: -473.893818 where: bonds (distance) C4'-P energy: -112.472 bonds (distance) P-C4' energy: -141.532 flat angles C4'-P-C4' energy: -111.874 flat angles P-C4'-P energy: -59.929 tors. eta vs tors. theta energy: -48.087 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -3099.905961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.905961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.505961 (E_RNA) where: Base-Base interactions energy: -2041.939 where: short stacking energy: -844.292 Base-Backbone interact. energy: -2.516 local terms energy: -897.050584 where: bonds (distance) C4'-P energy: -177.282 bonds (distance) P-C4' energy: -166.517 flat angles C4'-P-C4' energy: -197.800 flat angles P-C4'-P energy: -120.087 tors. eta vs tors. theta energy: -235.365 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -3070.899890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.899890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.699890 (E_RNA) where: Base-Base interactions energy: -2011.233 where: short stacking energy: -870.117 Base-Backbone interact. energy: -4.507 local terms energy: -867.960353 where: bonds (distance) C4'-P energy: -157.287 bonds (distance) P-C4' energy: -166.357 flat angles C4'-P-C4' energy: -189.938 flat angles P-C4'-P energy: -113.469 tors. eta vs tors. theta energy: -240.909 Dist. restrs. and SS energy: -187.200 (S_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: 88 Temperature: 1.000000 Total energy: -2785.751176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.751176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.751176 (E_RNA) where: Base-Base interactions energy: -1794.022 where: short stacking energy: -778.243 Base-Backbone interact. energy: -4.491 local terms energy: -834.238430 where: bonds (distance) C4'-P energy: -170.200 bonds (distance) P-C4' energy: -158.550 flat angles C4'-P-C4' energy: -176.187 flat angles P-C4'-P energy: -124.914 tors. eta vs tors. theta energy: -204.387 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2773.061617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.061617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.461617 (E_RNA) where: Base-Base interactions energy: -1783.541 where: short stacking energy: -736.962 Base-Backbone interact. energy: -0.986 local terms energy: -813.934298 where: bonds (distance) C4'-P energy: -145.528 bonds (distance) P-C4' energy: -186.786 flat angles C4'-P-C4' energy: -171.108 flat angles P-C4'-P energy: -110.463 tors. eta vs tors. theta energy: -200.050 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2627.885316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.885316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.885316 (E_RNA) where: Base-Base interactions energy: -1739.467 where: short stacking energy: -715.057 Base-Backbone interact. energy: -2.508 local terms energy: -741.910855 where: bonds (distance) C4'-P energy: -129.485 bonds (distance) P-C4' energy: -162.049 flat angles C4'-P-C4' energy: -166.932 flat angles P-C4'-P energy: -98.214 tors. eta vs tors. theta energy: -185.231 Dist. restrs. and SS energy: -144.000 (S_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: 88 Temperature: 1.150000 Total energy: -2447.435389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.435389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.635389 (E_RNA) where: Base-Base interactions energy: -1582.990 where: short stacking energy: -680.389 Base-Backbone interact. energy: -2.670 local terms energy: -742.975206 where: bonds (distance) C4'-P energy: -139.768 bonds (distance) P-C4' energy: -159.428 flat angles C4'-P-C4' energy: -147.716 flat angles P-C4'-P energy: -98.593 tors. eta vs tors. theta energy: -197.469 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: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2276.256332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.256332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.056332 (E_RNA) where: Base-Base interactions energy: -1436.969 where: short stacking energy: -618.459 Base-Backbone interact. energy: -0.778 local terms energy: -669.309529 where: bonds (distance) C4'-P energy: -131.388 bonds (distance) P-C4' energy: -141.860 flat angles C4'-P-C4' energy: -152.191 flat angles P-C4'-P energy: -102.162 tors. eta vs tors. theta energy: -141.710 Dist. restrs. and SS energy: -169.200 (S_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: 88 Temperature: 1.250000 Total energy: -1989.545157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.545157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.945157 (E_RNA) where: Base-Base interactions energy: -1176.956 where: short stacking energy: -540.656 Base-Backbone interact. energy: -1.680 local terms energy: -627.309137 where: bonds (distance) C4'-P energy: -131.928 bonds (distance) P-C4' energy: -138.497 flat angles C4'-P-C4' energy: -149.948 flat angles P-C4'-P energy: -91.605 tors. eta vs tors. theta energy: -115.331 Dist. restrs. and SS energy: -183.600 (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: 88 Temperature: 1.300000 Total energy: -1801.651476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.651476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.651476 (E_RNA) where: Base-Base interactions energy: -1038.841 where: short stacking energy: -459.355 Base-Backbone interact. energy: -3.798 local terms energy: -579.012516 where: bonds (distance) C4'-P energy: -124.930 bonds (distance) P-C4' energy: -138.136 flat angles C4'-P-C4' energy: -142.438 flat angles P-C4'-P energy: -80.523 tors. eta vs tors. theta energy: -92.986 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1341.874334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1341.874334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1224.874334 (E_RNA) where: Base-Base interactions energy: -725.690 where: short stacking energy: -345.260 Base-Backbone interact. energy: 2.152 local terms energy: -501.336824 where: bonds (distance) C4'-P energy: -131.032 bonds (distance) P-C4' energy: -129.536 flat angles C4'-P-C4' energy: -130.091 flat angles P-C4'-P energy: -64.268 tors. eta vs tors. theta energy: -46.410 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: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -3111.938410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3111.938410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.338410 (E_RNA) where: Base-Base interactions energy: -2049.297 where: short stacking energy: -883.370 Base-Backbone interact. energy: -5.367 local terms energy: -900.674377 where: bonds (distance) C4'-P energy: -158.292 bonds (distance) P-C4' energy: -170.506 flat angles C4'-P-C4' energy: -188.660 flat angles P-C4'-P energy: -130.439 tors. eta vs tors. theta energy: -252.778 Dist. restrs. and SS energy: -156.600 (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: 89 Temperature: 0.950000 Total energy: -3072.477046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.477046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.077046 (E_RNA) where: Base-Base interactions energy: -1996.396 where: short stacking energy: -874.010 Base-Backbone interact. energy: -3.246 local terms energy: -887.435845 where: bonds (distance) C4'-P energy: -158.958 bonds (distance) P-C4' energy: -155.221 flat angles C4'-P-C4' energy: -193.131 flat angles P-C4'-P energy: -128.088 tors. eta vs tors. theta energy: -252.038 Dist. restrs. and SS energy: -185.400 (S_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: 89 Temperature: 1.000000 Total energy: -2774.073081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.073081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.273081 (E_RNA) where: Base-Base interactions energy: -1795.212 where: short stacking energy: -776.984 Base-Backbone interact. energy: -0.820 local terms energy: -823.240687 where: bonds (distance) C4'-P energy: -143.522 bonds (distance) P-C4' energy: -166.821 flat angles C4'-P-C4' energy: -180.900 flat angles P-C4'-P energy: -111.633 tors. eta vs tors. theta energy: -220.364 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2739.775917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.775917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.375917 (E_RNA) where: Base-Base interactions energy: -1763.632 where: short stacking energy: -770.941 Base-Backbone interact. energy: -3.849 local terms energy: -795.895697 where: bonds (distance) C4'-P energy: -146.836 bonds (distance) P-C4' energy: -160.508 flat angles C4'-P-C4' energy: -166.154 flat angles P-C4'-P energy: -119.123 tors. eta vs tors. theta energy: -203.275 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2668.114714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.114714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.914714 (E_RNA) where: Base-Base interactions energy: -1776.483 where: short stacking energy: -757.565 Base-Backbone interact. energy: 0.932 local terms energy: -750.363846 where: bonds (distance) C4'-P energy: -152.905 bonds (distance) P-C4' energy: -142.685 flat angles C4'-P-C4' energy: -156.232 flat angles P-C4'-P energy: -93.562 tors. eta vs tors. theta energy: -204.980 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2446.615391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.615391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.815391 (E_RNA) where: Base-Base interactions energy: -1580.154 where: short stacking energy: -684.925 Base-Backbone interact. energy: -3.014 local terms energy: -744.647560 where: bonds (distance) C4'-P energy: -150.300 bonds (distance) P-C4' energy: -159.701 flat angles C4'-P-C4' energy: -148.856 flat angles P-C4'-P energy: -104.424 tors. eta vs tors. theta energy: -181.368 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: 7, replica: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2355.455071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.455071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.655071 (E_RNA) where: Base-Base interactions energy: -1496.362 where: short stacking energy: -653.595 Base-Backbone interact. energy: 1.186 local terms energy: -687.479007 where: bonds (distance) C4'-P energy: -125.766 bonds (distance) P-C4' energy: -141.876 flat angles C4'-P-C4' energy: -176.458 flat angles P-C4'-P energy: -78.993 tors. eta vs tors. theta energy: -164.386 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2039.399588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.399588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.999588 (E_RNA) where: Base-Base interactions energy: -1243.681 where: short stacking energy: -556.963 Base-Backbone interact. energy: -4.633 local terms energy: -605.685941 where: bonds (distance) C4'-P energy: -135.651 bonds (distance) P-C4' energy: -120.186 flat angles C4'-P-C4' energy: -155.138 flat angles P-C4'-P energy: -79.831 tors. eta vs tors. theta energy: -114.879 Dist. restrs. and SS energy: -185.400 (S_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: 89 Temperature: 1.300000 Total energy: -1761.968661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.968661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.368661 (E_RNA) where: Base-Base interactions energy: -1004.042 where: short stacking energy: -468.123 Base-Backbone interact. energy: -5.453 local terms energy: -568.873385 where: bonds (distance) C4'-P energy: -139.996 bonds (distance) P-C4' energy: -123.180 flat angles C4'-P-C4' energy: -142.070 flat angles P-C4'-P energy: -89.863 tors. eta vs tors. theta energy: -73.764 Dist. restrs. and SS energy: -183.600 (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: 89 Temperature: 1.350000 Total energy: -1345.613892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.613892 (E_RNA) where: Base-Base interactions energy: -719.849 where: short stacking energy: -369.281 Base-Backbone interact. energy: -0.027 local terms energy: -508.738493 where: bonds (distance) C4'-P energy: -130.330 bonds (distance) P-C4' energy: -133.643 flat angles C4'-P-C4' energy: -133.778 flat angles P-C4'-P energy: -65.178 tors. eta vs tors. theta energy: -45.810 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -3105.066381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.066381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.266381 (E_RNA) where: Base-Base interactions energy: -2030.163 where: short stacking energy: -867.039 Base-Backbone interact. energy: -7.011 local terms energy: -904.092474 where: bonds (distance) C4'-P energy: -160.542 bonds (distance) P-C4' energy: -170.253 flat angles C4'-P-C4' energy: -188.990 flat angles P-C4'-P energy: -124.692 tors. eta vs tors. theta energy: -259.615 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -3066.456653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.456653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.856653 (E_RNA) where: Base-Base interactions energy: -2032.044 where: short stacking energy: -902.918 Base-Backbone interact. energy: -1.625 local terms energy: -849.187271 where: bonds (distance) C4'-P energy: -151.724 bonds (distance) P-C4' energy: -146.676 flat angles C4'-P-C4' energy: -184.408 flat angles P-C4'-P energy: -109.922 tors. eta vs tors. theta energy: -256.456 Dist. restrs. and SS energy: -183.600 (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: 90 Temperature: 1.000000 Total energy: -2807.101150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.101150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.501150 (E_RNA) where: Base-Base interactions energy: -1818.074 where: short stacking energy: -778.436 Base-Backbone interact. energy: -1.301 local terms energy: -813.126077 where: bonds (distance) C4'-P energy: -156.515 bonds (distance) P-C4' energy: -159.451 flat angles C4'-P-C4' energy: -176.003 flat angles P-C4'-P energy: -119.984 tors. eta vs tors. theta energy: -201.173 Dist. restrs. and SS energy: -174.600 (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: 90 Temperature: 1.050000 Total energy: -2750.422774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.422774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.622774 (E_RNA) where: Base-Base interactions energy: -1787.083 where: short stacking energy: -807.789 Base-Backbone interact. energy: -4.868 local terms energy: -812.672240 where: bonds (distance) C4'-P energy: -144.063 bonds (distance) P-C4' energy: -143.977 flat angles C4'-P-C4' energy: -195.020 flat angles P-C4'-P energy: -111.082 tors. eta vs tors. theta energy: -218.531 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2638.535625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.535625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.335625 (E_RNA) where: Base-Base interactions energy: -1728.736 where: short stacking energy: -732.711 Base-Backbone interact. energy: -1.817 local terms energy: -774.782864 where: bonds (distance) C4'-P energy: -148.567 bonds (distance) P-C4' energy: -152.522 flat angles C4'-P-C4' energy: -164.479 flat angles P-C4'-P energy: -113.918 tors. eta vs tors. theta energy: -195.298 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2404.000411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.000411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.400411 (E_RNA) where: Base-Base interactions energy: -1594.908 where: short stacking energy: -647.458 Base-Backbone interact. energy: -0.150 local terms energy: -688.342477 where: bonds (distance) C4'-P energy: -151.737 bonds (distance) P-C4' energy: -131.665 flat angles C4'-P-C4' energy: -151.928 flat angles P-C4'-P energy: -102.298 tors. eta vs tors. theta energy: -150.714 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2419.821465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.821465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.221465 (E_RNA) where: Base-Base interactions energy: -1552.611 where: short stacking energy: -674.420 Base-Backbone interact. energy: -2.061 local terms energy: -699.549196 where: bonds (distance) C4'-P energy: -137.299 bonds (distance) P-C4' energy: -126.849 flat angles C4'-P-C4' energy: -168.483 flat angles P-C4'-P energy: -95.156 tors. eta vs tors. theta energy: -171.763 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2082.523196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.523196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.323196 (E_RNA) where: Base-Base interactions energy: -1264.447 where: short stacking energy: -561.808 Base-Backbone interact. energy: -4.733 local terms energy: -635.143620 where: bonds (distance) C4'-P energy: -118.101 bonds (distance) P-C4' energy: -146.276 flat angles C4'-P-C4' energy: -147.182 flat angles P-C4'-P energy: -94.960 tors. eta vs tors. theta energy: -128.626 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1717.886230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.886230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.486230 (E_RNA) where: Base-Base interactions energy: -991.022 where: short stacking energy: -458.399 Base-Backbone interact. energy: 1.454 local terms energy: -551.918251 where: bonds (distance) C4'-P energy: -123.420 bonds (distance) P-C4' energy: -144.011 flat angles C4'-P-C4' energy: -125.777 flat angles P-C4'-P energy: -85.023 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1312.619779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1312.619779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1193.819779 (E_RNA) where: Base-Base interactions energy: -723.481 where: short stacking energy: -375.484 Base-Backbone interact. energy: 1.628 local terms energy: -471.967077 where: bonds (distance) C4'-P energy: -113.364 bonds (distance) P-C4' energy: -131.082 flat angles C4'-P-C4' energy: -134.825 flat angles P-C4'-P energy: -55.366 tors. eta vs tors. theta energy: -37.331 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: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -3096.580004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.580004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.180004 (E_RNA) where: Base-Base interactions energy: -2055.388 where: short stacking energy: -857.337 Base-Backbone interact. energy: -5.423 local terms energy: -868.368998 where: bonds (distance) C4'-P energy: -155.199 bonds (distance) P-C4' energy: -166.632 flat angles C4'-P-C4' energy: -178.186 flat angles P-C4'-P energy: -125.291 tors. eta vs tors. theta energy: -243.062 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -3057.971397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.971397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.171397 (E_RNA) where: Base-Base interactions energy: -2002.594 where: short stacking energy: -870.882 Base-Backbone interact. energy: -3.700 local terms energy: -869.877625 where: bonds (distance) C4'-P energy: -147.057 bonds (distance) P-C4' energy: -161.306 flat angles C4'-P-C4' energy: -187.155 flat angles P-C4'-P energy: -126.444 tors. eta vs tors. theta energy: -247.916 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2793.901263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.901263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.701263 (E_RNA) where: Base-Base interactions energy: -1789.400 where: short stacking energy: -782.129 Base-Backbone interact. energy: -6.450 local terms energy: -819.851236 where: bonds (distance) C4'-P energy: -150.514 bonds (distance) P-C4' energy: -159.933 flat angles C4'-P-C4' energy: -181.840 flat angles P-C4'-P energy: -120.829 tors. eta vs tors. theta energy: -206.735 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2726.944829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.944829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.944829 (E_RNA) where: Base-Base interactions energy: -1779.829 where: short stacking energy: -785.178 Base-Backbone interact. energy: -0.628 local terms energy: -802.488405 where: bonds (distance) C4'-P energy: -148.551 bonds (distance) P-C4' energy: -147.833 flat angles C4'-P-C4' energy: -183.475 flat angles P-C4'-P energy: -112.388 tors. eta vs tors. theta energy: -210.242 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2561.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.021101 (E_RNA) where: Base-Base interactions energy: -1660.413 where: short stacking energy: -676.019 Base-Backbone interact. energy: -1.728 local terms energy: -760.880315 where: bonds (distance) C4'-P energy: -141.880 bonds (distance) P-C4' energy: -150.411 flat angles C4'-P-C4' energy: -177.865 flat angles P-C4'-P energy: -110.981 tors. eta vs tors. theta energy: -179.742 Dist. restrs. and SS energy: -138.600 (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: 91 Temperature: 1.150000 Total energy: -2401.377575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.377575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.177575 (E_RNA) where: Base-Base interactions energy: -1561.112 where: short stacking energy: -661.980 Base-Backbone interact. energy: -5.176 local terms energy: -719.889292 where: bonds (distance) C4'-P energy: -170.349 bonds (distance) P-C4' energy: -124.066 flat angles C4'-P-C4' energy: -151.063 flat angles P-C4'-P energy: -110.430 tors. eta vs tors. theta energy: -163.981 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: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2358.019249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.019249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.019249 (E_RNA) where: Base-Base interactions energy: -1519.180 where: short stacking energy: -631.298 Base-Backbone interact. energy: 1.041 local terms energy: -668.880830 where: bonds (distance) C4'-P energy: -131.276 bonds (distance) P-C4' energy: -115.145 flat angles C4'-P-C4' energy: -160.044 flat angles P-C4'-P energy: -93.792 tors. eta vs tors. theta energy: -168.624 Dist. restrs. and SS energy: -171.000 (S_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: 91 Temperature: 1.250000 Total energy: -2086.712368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.712368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.112368 (E_RNA) where: Base-Base interactions energy: -1250.226 where: short stacking energy: -519.196 Base-Backbone interact. energy: 1.152 local terms energy: -654.037961 where: bonds (distance) C4'-P energy: -156.380 bonds (distance) P-C4' energy: -135.918 flat angles C4'-P-C4' energy: -150.657 flat angles P-C4'-P energy: -105.027 tors. eta vs tors. theta energy: -106.056 Dist. restrs. and SS energy: -183.600 (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: 91 Temperature: 1.300000 Total energy: -1688.876112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.876112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.276112 (E_RNA) where: Base-Base interactions energy: -969.200 where: short stacking energy: -451.166 Base-Backbone interact. energy: -3.255 local terms energy: -541.820722 where: bonds (distance) C4'-P energy: -114.261 bonds (distance) P-C4' energy: -114.344 flat angles C4'-P-C4' energy: -144.192 flat angles P-C4'-P energy: -87.564 tors. eta vs tors. theta energy: -81.460 Dist. restrs. and SS energy: -174.600 (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: 91 Temperature: 1.350000 Total energy: -1327.310668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1327.310668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.310668 (E_RNA) where: Base-Base interactions energy: -739.321 where: short stacking energy: -376.200 Base-Backbone interact. energy: 4.914 local terms energy: -475.904520 where: bonds (distance) C4'-P energy: -109.280 bonds (distance) P-C4' energy: -135.441 flat angles C4'-P-C4' energy: -109.399 flat angles P-C4'-P energy: -64.185 tors. eta vs tors. theta energy: -57.599 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: 7 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -3122.524066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.524066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.124066 (E_RNA) where: Base-Base interactions energy: -2054.547 where: short stacking energy: -868.602 Base-Backbone interact. energy: -4.698 local terms energy: -895.879336 where: bonds (distance) C4'-P energy: -155.016 bonds (distance) P-C4' energy: -172.495 flat angles C4'-P-C4' energy: -188.700 flat angles P-C4'-P energy: -130.619 tors. eta vs tors. theta energy: -249.049 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -3086.738834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.738834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.338834 (E_RNA) where: Base-Base interactions energy: -2009.502 where: short stacking energy: -881.427 Base-Backbone interact. energy: -5.482 local terms energy: -886.355665 where: bonds (distance) C4'-P energy: -156.017 bonds (distance) P-C4' energy: -165.401 flat angles C4'-P-C4' energy: -191.392 flat angles P-C4'-P energy: -113.970 tors. eta vs tors. theta energy: -259.576 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2822.599989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.599989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.599989 (E_RNA) where: Base-Base interactions energy: -1788.471 where: short stacking energy: -794.978 Base-Backbone interact. energy: -5.876 local terms energy: -848.252683 where: bonds (distance) C4'-P energy: -148.431 bonds (distance) P-C4' energy: -157.011 flat angles C4'-P-C4' energy: -198.648 flat angles P-C4'-P energy: -127.524 tors. eta vs tors. theta energy: -216.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2733.135910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.135910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.135910 (E_RNA) where: Base-Base interactions energy: -1796.485 where: short stacking energy: -770.352 Base-Backbone interact. energy: -2.604 local terms energy: -790.047780 where: bonds (distance) C4'-P energy: -142.496 bonds (distance) P-C4' energy: -154.146 flat angles C4'-P-C4' energy: -175.262 flat angles P-C4'-P energy: -114.558 tors. eta vs tors. theta energy: -203.585 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2612.090071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.090071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.290071 (E_RNA) where: Base-Base interactions energy: -1706.934 where: short stacking energy: -709.778 Base-Backbone interact. energy: 2.564 local terms energy: -770.920552 where: bonds (distance) C4'-P energy: -140.131 bonds (distance) P-C4' energy: -164.448 flat angles C4'-P-C4' energy: -164.585 flat angles P-C4'-P energy: -111.162 tors. eta vs tors. theta energy: -190.594 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2436.026859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.026859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.426859 (E_RNA) where: Base-Base interactions energy: -1577.990 where: short stacking energy: -686.351 Base-Backbone interact. energy: -2.184 local terms energy: -735.252856 where: bonds (distance) C4'-P energy: -130.056 bonds (distance) P-C4' energy: -150.204 flat angles C4'-P-C4' energy: -164.346 flat angles P-C4'-P energy: -108.922 tors. eta vs tors. theta energy: -181.726 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2376.758673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.758673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.558673 (E_RNA) where: Base-Base interactions energy: -1545.910 where: short stacking energy: -665.084 Base-Backbone interact. energy: -5.250 local terms energy: -656.398673 where: bonds (distance) C4'-P energy: -124.023 bonds (distance) P-C4' energy: -118.544 flat angles C4'-P-C4' energy: -153.509 flat angles P-C4'-P energy: -92.095 tors. eta vs tors. theta energy: -168.228 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2198.991001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.991001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.591001 (E_RNA) where: Base-Base interactions energy: -1389.492 where: short stacking energy: -588.563 Base-Backbone interact. energy: -3.015 local terms energy: -621.084235 where: bonds (distance) C4'-P energy: -119.366 bonds (distance) P-C4' energy: -144.200 flat angles C4'-P-C4' energy: -131.611 flat angles P-C4'-P energy: -94.060 tors. eta vs tors. theta energy: -131.847 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1644.790841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.790841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1462.990841 (E_RNA) where: Base-Base interactions energy: -945.915 where: short stacking energy: -416.235 Base-Backbone interact. energy: -0.120 local terms energy: -516.956393 where: bonds (distance) C4'-P energy: -118.399 bonds (distance) P-C4' energy: -137.207 flat angles C4'-P-C4' energy: -130.843 flat angles P-C4'-P energy: -77.737 tors. eta vs tors. theta energy: -52.770 Dist. restrs. and SS energy: -181.800 (S_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: 92 Temperature: 1.350000 Total energy: -1256.740983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.740983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.540983 (E_RNA) where: Base-Base interactions energy: -635.987 where: short stacking energy: -326.783 Base-Backbone interact. energy: 0.932 local terms energy: -506.485878 where: bonds (distance) C4'-P energy: -139.360 bonds (distance) P-C4' energy: -132.903 flat angles C4'-P-C4' energy: -136.763 flat angles P-C4'-P energy: -69.626 tors. eta vs tors. theta energy: -27.834 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: 7 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -3137.950228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.950228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.950228 (E_RNA) where: Base-Base interactions energy: -2057.654 where: short stacking energy: -871.559 Base-Backbone interact. energy: -2.627 local terms energy: -915.669782 where: bonds (distance) C4'-P energy: -155.636 bonds (distance) P-C4' energy: -176.806 flat angles C4'-P-C4' energy: -199.877 flat angles P-C4'-P energy: -133.597 tors. eta vs tors. theta energy: -249.753 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -3093.901507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.901507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.501507 (E_RNA) where: Base-Base interactions energy: -2037.215 where: short stacking energy: -873.681 Base-Backbone interact. energy: -2.135 local terms energy: -869.151484 where: bonds (distance) C4'-P energy: -156.863 bonds (distance) P-C4' energy: -148.706 flat angles C4'-P-C4' energy: -191.114 flat angles P-C4'-P energy: -109.344 tors. eta vs tors. theta energy: -263.125 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2828.213216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.213216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.213216 (E_RNA) where: Base-Base interactions energy: -1840.101 where: short stacking energy: -798.440 Base-Backbone interact. energy: -1.904 local terms energy: -815.207933 where: bonds (distance) C4'-P energy: -155.807 bonds (distance) P-C4' energy: -172.397 flat angles C4'-P-C4' energy: -164.641 flat angles P-C4'-P energy: -109.743 tors. eta vs tors. theta energy: -212.620 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2715.967310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.967310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.967310 (E_RNA) where: Base-Base interactions energy: -1756.130 where: short stacking energy: -772.302 Base-Backbone interact. energy: 2.753 local terms energy: -818.590572 where: bonds (distance) C4'-P energy: -151.885 bonds (distance) P-C4' energy: -163.737 flat angles C4'-P-C4' energy: -172.475 flat angles P-C4'-P energy: -120.166 tors. eta vs tors. theta energy: -210.328 Dist. restrs. and SS energy: -144.000 (S_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: -2603.918956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.918956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.718956 (E_RNA) where: Base-Base interactions energy: -1719.702 where: short stacking energy: -726.162 Base-Backbone interact. energy: 2.902 local terms energy: -744.919349 where: bonds (distance) C4'-P energy: -141.768 bonds (distance) P-C4' energy: -159.203 flat angles C4'-P-C4' energy: -153.236 flat angles P-C4'-P energy: -98.101 tors. eta vs tors. theta energy: -192.612 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2495.804475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.804475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.804475 (E_RNA) where: Base-Base interactions energy: -1586.641 where: short stacking energy: -705.937 Base-Backbone interact. energy: -0.010 local terms energy: -738.154109 where: bonds (distance) C4'-P energy: -148.258 bonds (distance) P-C4' energy: -148.209 flat angles C4'-P-C4' energy: -168.229 flat angles P-C4'-P energy: -86.069 tors. eta vs tors. theta energy: -187.389 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2329.311073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.311073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.911073 (E_RNA) where: Base-Base interactions energy: -1508.342 where: short stacking energy: -652.327 Base-Backbone interact. energy: 2.551 local terms energy: -701.119875 where: bonds (distance) C4'-P energy: -144.708 bonds (distance) P-C4' energy: -149.637 flat angles C4'-P-C4' energy: -156.813 flat angles P-C4'-P energy: -84.330 tors. eta vs tors. theta energy: -165.632 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2166.336916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.336916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.936916 (E_RNA) where: Base-Base interactions energy: -1379.204 where: short stacking energy: -622.471 Base-Backbone interact. energy: 2.730 local terms energy: -604.463457 where: bonds (distance) C4'-P energy: -101.452 bonds (distance) P-C4' energy: -128.028 flat angles C4'-P-C4' energy: -149.575 flat angles P-C4'-P energy: -99.283 tors. eta vs tors. theta energy: -126.125 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1664.055475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.055475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1482.255475 (E_RNA) where: Base-Base interactions energy: -916.429 where: short stacking energy: -416.331 Base-Backbone interact. energy: 1.145 local terms energy: -566.971018 where: bonds (distance) C4'-P energy: -144.405 bonds (distance) P-C4' energy: -149.839 flat angles C4'-P-C4' energy: -146.130 flat angles P-C4'-P energy: -78.521 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: -181.800 (S_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: 93 Temperature: 1.350000 Total energy: -1268.493414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1268.493414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.893414 (E_RNA) where: Base-Base interactions energy: -651.266 where: short stacking energy: -338.044 Base-Backbone interact. energy: 1.767 local terms energy: -498.394114 where: bonds (distance) C4'-P energy: -133.434 bonds (distance) P-C4' energy: -118.927 flat angles C4'-P-C4' energy: -122.061 flat angles P-C4'-P energy: -82.262 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -3124.962722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.962722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.762722 (E_RNA) where: Base-Base interactions energy: -2067.164 where: short stacking energy: -893.059 Base-Backbone interact. energy: -1.292 local terms energy: -896.306369 where: bonds (distance) C4'-P energy: -151.802 bonds (distance) P-C4' energy: -170.506 flat angles C4'-P-C4' energy: -191.685 flat angles P-C4'-P energy: -133.737 tors. eta vs tors. theta energy: -248.577 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -3097.446371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.446371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.246371 (E_RNA) where: Base-Base interactions energy: -2060.986 where: short stacking energy: -886.931 Base-Backbone interact. energy: -1.938 local terms energy: -847.322703 where: bonds (distance) C4'-P energy: -154.298 bonds (distance) P-C4' energy: -146.994 flat angles C4'-P-C4' energy: -187.071 flat angles P-C4'-P energy: -121.829 tors. eta vs tors. theta energy: -237.131 Dist. restrs. and SS energy: -187.200 (S_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: 94 Temperature: 1.000000 Total energy: -2780.353562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.353562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.953562 (E_RNA) where: Base-Base interactions energy: -1820.465 where: short stacking energy: -800.527 Base-Backbone interact. energy: -6.942 local terms energy: -812.546537 where: bonds (distance) C4'-P energy: -139.700 bonds (distance) P-C4' energy: -157.986 flat angles C4'-P-C4' energy: -186.138 flat angles P-C4'-P energy: -111.133 tors. eta vs tors. theta energy: -217.590 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2798.029036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.029036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.629036 (E_RNA) where: Base-Base interactions energy: -1850.420 where: short stacking energy: -783.182 Base-Backbone interact. energy: -1.611 local terms energy: -769.597508 where: bonds (distance) C4'-P energy: -116.003 bonds (distance) P-C4' energy: -143.479 flat angles C4'-P-C4' energy: -182.752 flat angles P-C4'-P energy: -106.374 tors. eta vs tors. theta energy: -220.989 Dist. restrs. and SS energy: -176.400 (S_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: 94 Temperature: 1.100000 Total energy: -2568.921815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.921815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.721815 (E_RNA) where: Base-Base interactions energy: -1687.759 where: short stacking energy: -711.634 Base-Backbone interact. energy: -1.686 local terms energy: -746.276859 where: bonds (distance) C4'-P energy: -144.981 bonds (distance) P-C4' energy: -147.451 flat angles C4'-P-C4' energy: -184.999 flat angles P-C4'-P energy: -83.561 tors. eta vs tors. theta energy: -185.284 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2505.136467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.136467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.336467 (E_RNA) where: Base-Base interactions energy: -1589.111 where: short stacking energy: -695.496 Base-Backbone interact. energy: -0.626 local terms energy: -742.599625 where: bonds (distance) C4'-P energy: -143.535 bonds (distance) P-C4' energy: -157.279 flat angles C4'-P-C4' energy: -167.032 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -182.122 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2387.948296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.948296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.348296 (E_RNA) where: Base-Base interactions energy: -1570.373 where: short stacking energy: -695.604 Base-Backbone interact. energy: 5.761 local terms energy: -702.737097 where: bonds (distance) C4'-P energy: -132.279 bonds (distance) P-C4' energy: -142.375 flat angles C4'-P-C4' energy: -151.204 flat angles P-C4'-P energy: -90.511 tors. eta vs tors. theta energy: -186.368 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -2096.973691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.373691 (E_RNA) where: Base-Base interactions energy: -1296.216 where: short stacking energy: -572.446 Base-Backbone interact. energy: 3.354 local terms energy: -620.512124 where: bonds (distance) C4'-P energy: -114.295 bonds (distance) P-C4' energy: -127.579 flat angles C4'-P-C4' energy: -159.620 flat angles P-C4'-P energy: -78.630 tors. eta vs tors. theta energy: -140.388 Dist. restrs. and SS energy: -183.600 (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: 94 Temperature: 1.300000 Total energy: -1631.938408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.938408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.538408 (E_RNA) where: Base-Base interactions energy: -931.899 where: short stacking energy: -450.503 Base-Backbone interact. energy: -0.409 local terms energy: -514.230165 where: bonds (distance) C4'-P energy: -108.831 bonds (distance) P-C4' energy: -143.021 flat angles C4'-P-C4' energy: -133.667 flat angles P-C4'-P energy: -77.768 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: -185.400 (S_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: 94 Temperature: 1.350000 Total energy: -1262.440006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.440006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.840006 (E_RNA) where: Base-Base interactions energy: -665.086 where: short stacking energy: -308.587 Base-Backbone interact. energy: 4.810 local terms energy: -481.563554 where: bonds (distance) C4'-P energy: -138.715 bonds (distance) P-C4' energy: -138.788 flat angles C4'-P-C4' energy: -135.253 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -3101.020936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.020936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.020936 (E_RNA) where: Base-Base interactions energy: -2003.426 where: short stacking energy: -859.314 Base-Backbone interact. energy: -7.344 local terms energy: -928.251120 where: bonds (distance) C4'-P energy: -181.150 bonds (distance) P-C4' energy: -162.340 flat angles C4'-P-C4' energy: -197.149 flat angles P-C4'-P energy: -134.544 tors. eta vs tors. theta energy: -253.069 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -3036.774939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.774939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.574939 (E_RNA) where: Base-Base interactions energy: -1989.366 where: short stacking energy: -850.276 Base-Backbone interact. energy: -1.465 local terms energy: -858.743750 where: bonds (distance) C4'-P energy: -158.285 bonds (distance) P-C4' energy: -153.480 flat angles C4'-P-C4' energy: -185.598 flat angles P-C4'-P energy: -114.476 tors. eta vs tors. theta energy: -246.905 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2804.672967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.672967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.272967 (E_RNA) where: Base-Base interactions energy: -1834.532 where: short stacking energy: -791.701 Base-Backbone interact. energy: -3.840 local terms energy: -825.901172 where: bonds (distance) C4'-P energy: -145.687 bonds (distance) P-C4' energy: -149.895 flat angles C4'-P-C4' energy: -191.380 flat angles P-C4'-P energy: -121.527 tors. eta vs tors. theta energy: -217.411 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2834.227228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.227228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.027228 (E_RNA) where: Base-Base interactions energy: -1846.975 where: short stacking energy: -784.092 Base-Backbone interact. energy: -3.520 local terms energy: -805.532238 where: bonds (distance) C4'-P energy: -138.597 bonds (distance) P-C4' energy: -179.920 flat angles C4'-P-C4' energy: -173.426 flat angles P-C4'-P energy: -100.029 tors. eta vs tors. theta energy: -213.560 Dist. restrs. and SS energy: -178.200 (S_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: 95 Temperature: 1.100000 Total energy: -2601.575676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.575676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.575676 (E_RNA) where: Base-Base interactions energy: -1689.296 where: short stacking energy: -749.096 Base-Backbone interact. energy: 0.774 local terms energy: -778.054387 where: bonds (distance) C4'-P energy: -135.393 bonds (distance) P-C4' energy: -125.234 flat angles C4'-P-C4' energy: -171.986 flat angles P-C4'-P energy: -124.097 tors. eta vs tors. theta energy: -221.344 Dist. restrs. and SS energy: -135.000 (S_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: 95 Temperature: 1.150000 Total energy: -2543.532295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.532295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.132295 (E_RNA) where: Base-Base interactions energy: -1661.049 where: short stacking energy: -715.610 Base-Backbone interact. energy: -4.143 local terms energy: -710.940116 where: bonds (distance) C4'-P energy: -143.043 bonds (distance) P-C4' energy: -129.472 flat angles C4'-P-C4' energy: -148.208 flat angles P-C4'-P energy: -101.308 tors. eta vs tors. theta energy: -188.909 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2403.455220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.455220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.055220 (E_RNA) where: Base-Base interactions energy: -1578.542 where: short stacking energy: -673.708 Base-Backbone interact. energy: 2.077 local terms energy: -704.590609 where: bonds (distance) C4'-P energy: -140.446 bonds (distance) P-C4' energy: -120.302 flat angles C4'-P-C4' energy: -167.061 flat angles P-C4'-P energy: -99.379 tors. eta vs tors. theta energy: -177.403 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2126.654101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.654101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.054101 (E_RNA) where: Base-Base interactions energy: -1337.746 where: short stacking energy: -545.445 Base-Backbone interact. energy: -2.559 local terms energy: -602.748925 where: bonds (distance) C4'-P energy: -113.263 bonds (distance) P-C4' energy: -135.446 flat angles C4'-P-C4' energy: -142.864 flat angles P-C4'-P energy: -94.004 tors. eta vs tors. theta energy: -117.172 Dist. restrs. and SS energy: -183.600 (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: 95 Temperature: 1.300000 Total energy: -1690.775081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.775081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.975081 (E_RNA) where: Base-Base interactions energy: -988.796 where: short stacking energy: -435.236 Base-Backbone interact. energy: -1.859 local terms energy: -518.319469 where: bonds (distance) C4'-P energy: -113.030 bonds (distance) P-C4' energy: -125.250 flat angles C4'-P-C4' energy: -138.342 flat angles P-C4'-P energy: -83.279 tors. eta vs tors. theta energy: -58.419 Dist. restrs. and SS energy: -181.800 (S_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: 95 Temperature: 1.350000 Total energy: -1235.322961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.322961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.522961 (E_RNA) where: Base-Base interactions energy: -607.072 where: short stacking energy: -314.305 Base-Backbone interact. energy: 0.102 local terms energy: -509.552846 where: bonds (distance) C4'-P energy: -134.934 bonds (distance) P-C4' energy: -151.770 flat angles C4'-P-C4' energy: -128.020 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -18.858 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -3120.721353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3120.721353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.121353 (E_RNA) where: Base-Base interactions energy: -2031.603 where: short stacking energy: -873.127 Base-Backbone interact. energy: -7.747 local terms energy: -915.771267 where: bonds (distance) C4'-P energy: -166.613 bonds (distance) P-C4' energy: -180.852 flat angles C4'-P-C4' energy: -189.249 flat angles P-C4'-P energy: -125.760 tors. eta vs tors. theta energy: -253.298 Dist. restrs. and SS energy: -165.600 (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: 96 Temperature: 0.950000 Total energy: -3039.257746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.257746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.857746 (E_RNA) where: Base-Base interactions energy: -1979.271 where: short stacking energy: -848.538 Base-Backbone interact. energy: -4.389 local terms energy: -870.198394 where: bonds (distance) C4'-P energy: -154.395 bonds (distance) P-C4' energy: -166.159 flat angles C4'-P-C4' energy: -190.032 flat angles P-C4'-P energy: -122.973 tors. eta vs tors. theta energy: -236.641 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2892.259346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.259346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.059346 (E_RNA) where: Base-Base interactions energy: -1904.628 where: short stacking energy: -852.596 Base-Backbone interact. energy: -5.466 local terms energy: -803.964810 where: bonds (distance) C4'-P energy: -153.541 bonds (distance) P-C4' energy: -132.330 flat angles C4'-P-C4' energy: -186.169 flat angles P-C4'-P energy: -113.496 tors. eta vs tors. theta energy: -218.429 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2690.055968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.055968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.855968 (E_RNA) where: Base-Base interactions energy: -1752.946 where: short stacking energy: -770.656 Base-Backbone interact. energy: -8.106 local terms energy: -786.804452 where: bonds (distance) C4'-P energy: -163.530 bonds (distance) P-C4' energy: -145.301 flat angles C4'-P-C4' energy: -164.559 flat angles P-C4'-P energy: -113.487 tors. eta vs tors. theta energy: -199.928 Dist. restrs. and SS energy: -142.200 (S_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: 96 Temperature: 1.100000 Total energy: -2661.072180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.072180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.872180 (E_RNA) where: Base-Base interactions energy: -1756.392 where: short stacking energy: -761.796 Base-Backbone interact. energy: 0.071 local terms energy: -771.551144 where: bonds (distance) C4'-P energy: -134.246 bonds (distance) P-C4' energy: -160.021 flat angles C4'-P-C4' energy: -162.730 flat angles P-C4'-P energy: -103.690 tors. eta vs tors. theta energy: -210.865 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2541.490088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.490088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.290088 (E_RNA) where: Base-Base interactions energy: -1654.232 where: short stacking energy: -720.613 Base-Backbone interact. energy: -0.124 local terms energy: -717.934183 where: bonds (distance) C4'-P energy: -133.465 bonds (distance) P-C4' energy: -119.229 flat angles C4'-P-C4' energy: -168.614 flat angles P-C4'-P energy: -109.616 tors. eta vs tors. theta energy: -187.011 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2451.733220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.733220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.933220 (E_RNA) where: Base-Base interactions energy: -1599.422 where: short stacking energy: -677.869 Base-Backbone interact. energy: 1.569 local terms energy: -735.080539 where: bonds (distance) C4'-P energy: -148.598 bonds (distance) P-C4' energy: -144.087 flat angles C4'-P-C4' energy: -153.427 flat angles P-C4'-P energy: -113.613 tors. eta vs tors. theta energy: -175.355 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: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2122.457430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.457430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.257430 (E_RNA) where: Base-Base interactions energy: -1296.069 where: short stacking energy: -549.224 Base-Backbone interact. energy: -1.596 local terms energy: -637.592923 where: bonds (distance) C4'-P energy: -129.417 bonds (distance) P-C4' energy: -151.136 flat angles C4'-P-C4' energy: -166.040 flat angles P-C4'-P energy: -78.416 tors. eta vs tors. theta energy: -112.584 Dist. restrs. and SS energy: -187.200 (S_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: 96 Temperature: 1.300000 Total energy: -1688.197004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.197004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.597004 (E_RNA) where: Base-Base interactions energy: -930.973 where: short stacking energy: -434.498 Base-Backbone interact. energy: 0.295 local terms energy: -573.918852 where: bonds (distance) C4'-P energy: -121.269 bonds (distance) P-C4' energy: -144.018 flat angles C4'-P-C4' energy: -136.151 flat angles P-C4'-P energy: -86.631 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: -183.600 (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: 96 Temperature: 1.350000 Total energy: -1235.300245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1235.300245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.300245 (E_RNA) where: Base-Base interactions energy: -669.450 where: short stacking energy: -352.053 Base-Backbone interact. energy: -2.771 local terms energy: -446.079053 where: bonds (distance) C4'-P energy: -113.233 bonds (distance) P-C4' energy: -127.802 flat angles C4'-P-C4' energy: -112.300 flat angles P-C4'-P energy: -57.481 tors. eta vs tors. theta energy: -35.263 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -3114.758461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3114.758461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.958461 (E_RNA) where: Base-Base interactions energy: -2056.897 where: short stacking energy: -869.188 Base-Backbone interact. energy: -5.290 local terms energy: -888.771409 where: bonds (distance) C4'-P energy: -167.663 bonds (distance) P-C4' energy: -162.577 flat angles C4'-P-C4' energy: -188.660 flat angles P-C4'-P energy: -123.622 tors. eta vs tors. theta energy: -246.250 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -3022.668484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.668484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.868484 (E_RNA) where: Base-Base interactions energy: -1986.413 where: short stacking energy: -873.893 Base-Backbone interact. energy: -2.794 local terms energy: -851.661046 where: bonds (distance) C4'-P energy: -131.131 bonds (distance) P-C4' energy: -151.730 flat angles C4'-P-C4' energy: -196.191 flat angles P-C4'-P energy: -117.418 tors. eta vs tors. theta energy: -255.190 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2884.984461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.784461 (E_RNA) where: Base-Base interactions energy: -1884.130 where: short stacking energy: -796.397 Base-Backbone interact. energy: 0.541 local terms energy: -823.196144 where: bonds (distance) C4'-P energy: -149.123 bonds (distance) P-C4' energy: -168.807 flat angles C4'-P-C4' energy: -172.112 flat angles P-C4'-P energy: -118.012 tors. eta vs tors. theta energy: -215.142 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2763.264828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.264828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.264828 (E_RNA) where: Base-Base interactions energy: -1825.454 where: short stacking energy: -746.681 Base-Backbone interact. energy: 1.235 local terms energy: -795.045906 where: bonds (distance) C4'-P energy: -151.387 bonds (distance) P-C4' energy: -164.625 flat angles C4'-P-C4' energy: -166.515 flat angles P-C4'-P energy: -109.621 tors. eta vs tors. theta energy: -202.898 Dist. restrs. and SS energy: -144.000 (S_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: 97 Temperature: 1.100000 Total energy: -2632.928658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.928658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.928658 (E_RNA) where: Base-Base interactions energy: -1739.988 where: short stacking energy: -762.269 Base-Backbone interact. energy: -3.298 local terms energy: -754.642476 where: bonds (distance) C4'-P energy: -153.643 bonds (distance) P-C4' energy: -132.909 flat angles C4'-P-C4' energy: -162.904 flat angles P-C4'-P energy: -103.037 tors. eta vs tors. theta energy: -202.150 Dist. restrs. and SS energy: -135.000 (S_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: 97 Temperature: 1.150000 Total energy: -2569.810413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.810413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.610413 (E_RNA) where: Base-Base interactions energy: -1636.672 where: short stacking energy: -712.700 Base-Backbone interact. energy: -3.205 local terms energy: -760.733955 where: bonds (distance) C4'-P energy: -146.015 bonds (distance) P-C4' energy: -154.253 flat angles C4'-P-C4' energy: -165.816 flat angles P-C4'-P energy: -105.300 tors. eta vs tors. theta energy: -189.350 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -2444.023097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.023097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.823097 (E_RNA) where: Base-Base interactions energy: -1581.177 where: short stacking energy: -707.958 Base-Backbone interact. energy: 1.440 local terms energy: -749.085225 where: bonds (distance) C4'-P energy: -130.753 bonds (distance) P-C4' energy: -148.126 flat angles C4'-P-C4' energy: -177.922 flat angles P-C4'-P energy: -90.296 tors. eta vs tors. theta energy: -201.988 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: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2142.484525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.484525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.084525 (E_RNA) where: Base-Base interactions energy: -1319.530 where: short stacking energy: -555.951 Base-Backbone interact. energy: 5.160 local terms energy: -642.714512 where: bonds (distance) C4'-P energy: -132.289 bonds (distance) P-C4' energy: -139.944 flat angles C4'-P-C4' energy: -144.139 flat angles P-C4'-P energy: -101.116 tors. eta vs tors. theta energy: -125.227 Dist. restrs. and SS energy: -185.400 (S_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: 97 Temperature: 1.300000 Total energy: -1666.310541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.310541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.910541 (E_RNA) where: Base-Base interactions energy: -961.754 where: short stacking energy: -444.349 Base-Backbone interact. energy: -0.110 local terms energy: -519.047186 where: bonds (distance) C4'-P energy: -131.570 bonds (distance) P-C4' energy: -132.871 flat angles C4'-P-C4' energy: -118.694 flat angles P-C4'-P energy: -87.805 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1287.970470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.970470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.570470 (E_RNA) where: Base-Base interactions energy: -694.962 where: short stacking energy: -339.791 Base-Backbone interact. energy: 0.347 local terms energy: -470.955569 where: bonds (distance) C4'-P energy: -128.396 bonds (distance) P-C4' energy: -142.002 flat angles C4'-P-C4' energy: -120.398 flat angles P-C4'-P energy: -51.706 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -3094.271774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.271774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.871774 (E_RNA) where: Base-Base interactions energy: -2023.126 where: short stacking energy: -857.473 Base-Backbone interact. energy: -1.886 local terms energy: -910.860329 where: bonds (distance) C4'-P energy: -166.978 bonds (distance) P-C4' energy: -172.078 flat angles C4'-P-C4' energy: -196.807 flat angles P-C4'-P energy: -133.912 tors. eta vs tors. theta energy: -241.086 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -3074.892290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.892290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.492290 (E_RNA) where: Base-Base interactions energy: -2003.786 where: short stacking energy: -881.502 Base-Backbone interact. energy: -4.320 local terms energy: -881.386085 where: bonds (distance) C4'-P energy: -170.116 bonds (distance) P-C4' energy: -150.840 flat angles C4'-P-C4' energy: -186.004 flat angles P-C4'-P energy: -123.465 tors. eta vs tors. theta energy: -250.961 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2877.795513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.795513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.395513 (E_RNA) where: Base-Base interactions energy: -1863.392 where: short stacking energy: -797.224 Base-Backbone interact. energy: -1.859 local terms energy: -836.144411 where: bonds (distance) C4'-P energy: -153.806 bonds (distance) P-C4' energy: -163.270 flat angles C4'-P-C4' energy: -177.132 flat angles P-C4'-P energy: -132.330 tors. eta vs tors. theta energy: -209.606 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2705.022780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.022780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.822780 (E_RNA) where: Base-Base interactions energy: -1774.530 where: short stacking energy: -760.726 Base-Backbone interact. energy: -5.260 local terms energy: -783.032857 where: bonds (distance) C4'-P energy: -147.035 bonds (distance) P-C4' energy: -138.645 flat angles C4'-P-C4' energy: -165.450 flat angles P-C4'-P energy: -125.959 tors. eta vs tors. theta energy: -205.944 Dist. restrs. and SS energy: -142.200 (S_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: -2665.781826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.781826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.781826 (E_RNA) where: Base-Base interactions energy: -1758.795 where: short stacking energy: -738.410 Base-Backbone interact. energy: -1.013 local terms energy: -770.974024 where: bonds (distance) C4'-P energy: -145.051 bonds (distance) P-C4' energy: -147.236 flat angles C4'-P-C4' energy: -180.556 flat angles P-C4'-P energy: -94.575 tors. eta vs tors. theta energy: -203.555 Dist. restrs. and SS energy: -135.000 (S_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: 98 Temperature: 1.150000 Total energy: -2570.448451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.448451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.448451 (E_RNA) where: Base-Base interactions energy: -1626.551 where: short stacking energy: -728.269 Base-Backbone interact. energy: -1.161 local terms energy: -762.737076 where: bonds (distance) C4'-P energy: -154.958 bonds (distance) P-C4' energy: -137.411 flat angles C4'-P-C4' energy: -177.911 flat angles P-C4'-P energy: -95.522 tors. eta vs tors. theta energy: -196.935 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2377.049461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.049461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.449461 (E_RNA) where: Base-Base interactions energy: -1542.932 where: short stacking energy: -664.922 Base-Backbone interact. energy: -2.224 local terms energy: -711.293218 where: bonds (distance) C4'-P energy: -160.854 bonds (distance) P-C4' energy: -117.057 flat angles C4'-P-C4' energy: -148.984 flat angles P-C4'-P energy: -114.524 tors. eta vs tors. theta energy: -169.874 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -2207.817091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.817091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.817091 (E_RNA) where: Base-Base interactions energy: -1397.060 where: short stacking energy: -573.343 Base-Backbone interact. energy: -3.552 local terms energy: -627.205513 where: bonds (distance) C4'-P energy: -115.554 bonds (distance) P-C4' energy: -138.456 flat angles C4'-P-C4' energy: -156.006 flat angles P-C4'-P energy: -89.622 tors. eta vs tors. theta energy: -127.567 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1673.611544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.611544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1490.011544 (E_RNA) where: Base-Base interactions energy: -966.648 where: short stacking energy: -440.958 Base-Backbone interact. energy: 2.960 local terms energy: -526.323501 where: bonds (distance) C4'-P energy: -128.311 bonds (distance) P-C4' energy: -121.445 flat angles C4'-P-C4' energy: -133.602 flat angles P-C4'-P energy: -75.259 tors. eta vs tors. theta energy: -67.706 Dist. restrs. and SS energy: -183.600 (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: 98 Temperature: 1.350000 Total energy: -1288.404522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1288.404522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1169.604522 (E_RNA) where: Base-Base interactions energy: -685.070 where: short stacking energy: -361.786 Base-Backbone interact. energy: -1.428 local terms energy: -483.107059 where: bonds (distance) C4'-P energy: -128.067 bonds (distance) P-C4' energy: -112.954 flat angles C4'-P-C4' energy: -133.728 flat angles P-C4'-P energy: -70.430 tors. eta vs tors. theta energy: -37.929 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: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -3112.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.271958 (E_RNA) where: Base-Base interactions energy: -2047.675 where: short stacking energy: -882.818 Base-Backbone interact. energy: -5.831 local terms energy: -893.766176 where: bonds (distance) C4'-P energy: -163.191 bonds (distance) P-C4' energy: -160.516 flat angles C4'-P-C4' energy: -198.334 flat angles P-C4'-P energy: -126.480 tors. eta vs tors. theta energy: -245.246 Dist. restrs. and SS energy: -165.600 (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: 99 Temperature: 0.950000 Total energy: -3038.033847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.033847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.433847 (E_RNA) where: Base-Base interactions energy: -1980.896 where: short stacking energy: -890.618 Base-Backbone interact. energy: -0.163 local terms energy: -873.375068 where: bonds (distance) C4'-P energy: -153.593 bonds (distance) P-C4' energy: -168.692 flat angles C4'-P-C4' energy: -182.028 flat angles P-C4'-P energy: -117.779 tors. eta vs tors. theta energy: -251.282 Dist. restrs. and SS energy: -183.600 (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: 99 Temperature: 1.000000 Total energy: -2873.613589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2873.613589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.213589 (E_RNA) where: Base-Base interactions energy: -1866.659 where: short stacking energy: -799.805 Base-Backbone interact. energy: -5.538 local terms energy: -825.015873 where: bonds (distance) C4'-P energy: -174.579 bonds (distance) P-C4' energy: -163.218 flat angles C4'-P-C4' energy: -172.054 flat angles P-C4'-P energy: -119.147 tors. eta vs tors. theta energy: -196.019 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2743.728409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.728409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.328409 (E_RNA) where: Base-Base interactions energy: -1774.120 where: short stacking energy: -744.567 Base-Backbone interact. energy: -2.172 local terms energy: -827.036697 where: bonds (distance) C4'-P energy: -158.945 bonds (distance) P-C4' energy: -165.034 flat angles C4'-P-C4' energy: -181.903 flat angles P-C4'-P energy: -108.244 tors. eta vs tors. theta energy: -212.911 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2683.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.284251 (E_RNA) where: Base-Base interactions energy: -1746.792 where: short stacking energy: -768.934 Base-Backbone interact. energy: -0.895 local terms energy: -800.597224 where: bonds (distance) C4'-P energy: -146.290 bonds (distance) P-C4' energy: -160.364 flat angles C4'-P-C4' energy: -182.859 flat angles P-C4'-P energy: -103.840 tors. eta vs tors. theta energy: -207.244 Dist. restrs. and SS energy: -135.000 (S_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: 99 Temperature: 1.150000 Total energy: -2547.637444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.637444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.637444 (E_RNA) where: Base-Base interactions energy: -1638.268 where: short stacking energy: -676.765 Base-Backbone interact. energy: -2.278 local terms energy: -727.091081 where: bonds (distance) C4'-P energy: -136.958 bonds (distance) P-C4' energy: -152.228 flat angles C4'-P-C4' energy: -156.565 flat angles P-C4'-P energy: -100.170 tors. eta vs tors. theta energy: -181.170 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2362.160064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.360064 (E_RNA) where: Base-Base interactions energy: -1554.555 where: short stacking energy: -649.366 Base-Backbone interact. energy: -0.861 local terms energy: -687.944375 where: bonds (distance) C4'-P energy: -137.252 bonds (distance) P-C4' energy: -146.923 flat angles C4'-P-C4' energy: -161.662 flat angles P-C4'-P energy: -87.607 tors. eta vs tors. theta energy: -154.500 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2242.191276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.191276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.591276 (E_RNA) where: Base-Base interactions energy: -1433.368 where: short stacking energy: -607.497 Base-Backbone interact. energy: 1.622 local terms energy: -626.846081 where: bonds (distance) C4'-P energy: -118.291 bonds (distance) P-C4' energy: -135.131 flat angles C4'-P-C4' energy: -163.295 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -128.582 Dist. restrs. and SS energy: -183.600 (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: 99 Temperature: 1.300000 Total energy: -1645.843678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.843678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.643678 (E_RNA) where: Base-Base interactions energy: -957.909 where: short stacking energy: -439.781 Base-Backbone interact. energy: -0.845 local terms energy: -499.890180 where: bonds (distance) C4'-P energy: -118.677 bonds (distance) P-C4' energy: -134.877 flat angles C4'-P-C4' energy: -108.878 flat angles P-C4'-P energy: -81.145 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1250.383036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.383036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.783036 (E_RNA) where: Base-Base interactions energy: -662.829 where: short stacking energy: -345.532 Base-Backbone interact. energy: 6.238 local terms energy: -473.192195 where: bonds (distance) C4'-P energy: -98.701 bonds (distance) P-C4' energy: -128.968 flat angles C4'-P-C4' energy: -119.397 flat angles P-C4'-P energy: -90.410 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -3133.240482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.240482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.640482 (E_RNA) where: Base-Base interactions energy: -2058.709 where: short stacking energy: -894.252 Base-Backbone interact. energy: -4.576 local terms energy: -904.354809 where: bonds (distance) C4'-P energy: -161.705 bonds (distance) P-C4' energy: -171.754 flat angles C4'-P-C4' energy: -195.584 flat angles P-C4'-P energy: -130.584 tors. eta vs tors. theta energy: -244.728 Dist. restrs. and SS energy: -165.600 (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: 100 Temperature: 0.950000 Total energy: -2983.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.016666 (E_RNA) where: Base-Base interactions energy: -1915.944 where: short stacking energy: -848.660 Base-Backbone interact. energy: -1.322 local terms energy: -880.750302 where: bonds (distance) C4'-P energy: -158.217 bonds (distance) P-C4' energy: -164.465 flat angles C4'-P-C4' energy: -181.291 flat angles P-C4'-P energy: -138.042 tors. eta vs tors. theta energy: -238.735 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2862.530349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2862.530349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.530349 (E_RNA) where: Base-Base interactions energy: -1866.863 where: short stacking energy: -794.246 Base-Backbone interact. energy: -6.363 local terms energy: -809.304468 where: bonds (distance) C4'-P energy: -145.558 bonds (distance) P-C4' energy: -143.166 flat angles C4'-P-C4' energy: -180.606 flat angles P-C4'-P energy: -126.685 tors. eta vs tors. theta energy: -213.288 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2729.762805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.762805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.762805 (E_RNA) where: Base-Base interactions energy: -1768.320 where: short stacking energy: -761.922 Base-Backbone interact. energy: -6.185 local terms energy: -811.256964 where: bonds (distance) C4'-P energy: -153.252 bonds (distance) P-C4' energy: -152.064 flat angles C4'-P-C4' energy: -186.301 flat angles P-C4'-P energy: -108.168 tors. eta vs tors. theta energy: -211.473 Dist. restrs. and SS energy: -144.000 (S_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: 100 Temperature: 1.100000 Total energy: -2643.741116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.741116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.541116 (E_RNA) where: Base-Base interactions energy: -1764.247 where: short stacking energy: -760.885 Base-Backbone interact. energy: -3.869 local terms energy: -742.425079 where: bonds (distance) C4'-P energy: -135.359 bonds (distance) P-C4' energy: -147.870 flat angles C4'-P-C4' energy: -168.384 flat angles P-C4'-P energy: -98.372 tors. eta vs tors. theta energy: -192.439 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2467.529387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.529387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.929387 (E_RNA) where: Base-Base interactions energy: -1568.930 where: short stacking energy: -691.574 Base-Backbone interact. energy: 5.075 local terms energy: -729.073848 where: bonds (distance) C4'-P energy: -138.968 bonds (distance) P-C4' energy: -146.796 flat angles C4'-P-C4' energy: -160.650 flat angles P-C4'-P energy: -90.534 tors. eta vs tors. theta energy: -192.125 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2351.615891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.615891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.215891 (E_RNA) where: Base-Base interactions energy: -1547.016 where: short stacking energy: -644.564 Base-Backbone interact. energy: 4.083 local terms energy: -695.283213 where: bonds (distance) C4'-P energy: -142.842 bonds (distance) P-C4' energy: -136.790 flat angles C4'-P-C4' energy: -151.827 flat angles P-C4'-P energy: -107.647 tors. eta vs tors. theta energy: -156.178 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -2210.885314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.885314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.485314 (E_RNA) where: Base-Base interactions energy: -1369.014 where: short stacking energy: -582.287 Base-Backbone interact. energy: -0.914 local terms energy: -655.557186 where: bonds (distance) C4'-P energy: -113.090 bonds (distance) P-C4' energy: -143.668 flat angles C4'-P-C4' energy: -163.498 flat angles P-C4'-P energy: -103.436 tors. eta vs tors. theta energy: -131.866 Dist. restrs. and SS energy: -185.400 (S_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: 100 Temperature: 1.300000 Total energy: -1647.403139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.403139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1467.403139 (E_RNA) where: Base-Base interactions energy: -944.598 where: short stacking energy: -435.068 Base-Backbone interact. energy: 2.376 local terms energy: -525.181763 where: bonds (distance) C4'-P energy: -125.497 bonds (distance) P-C4' energy: -139.534 flat angles C4'-P-C4' energy: -119.683 flat angles P-C4'-P energy: -66.942 tors. eta vs tors. theta energy: -73.526 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1250.960885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1250.960885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.360885 (E_RNA) where: Base-Base interactions energy: -637.280 where: short stacking energy: -311.625 Base-Backbone interact. energy: 4.310 local terms energy: -506.391524 where: bonds (distance) C4'-P energy: -111.047 bonds (distance) P-C4' energy: -133.605 flat angles C4'-P-C4' energy: -146.117 flat angles P-C4'-P energy: -84.440 tors. eta vs tors. theta energy: -31.183 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: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -3124.621481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.621481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.821481 (E_RNA) where: Base-Base interactions energy: -2061.626 where: short stacking energy: -900.047 Base-Backbone interact. energy: -3.580 local terms energy: -895.615178 where: bonds (distance) C4'-P energy: -152.045 bonds (distance) P-C4' energy: -166.388 flat angles C4'-P-C4' energy: -189.167 flat angles P-C4'-P energy: -134.569 tors. eta vs tors. theta energy: -253.447 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -3020.114031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.114031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.914031 (E_RNA) where: Base-Base interactions energy: -1968.816 where: short stacking energy: -871.043 Base-Backbone interact. energy: -0.690 local terms energy: -863.407128 where: bonds (distance) C4'-P energy: -154.977 bonds (distance) P-C4' energy: -156.321 flat angles C4'-P-C4' energy: -176.969 flat angles P-C4'-P energy: -122.641 tors. eta vs tors. theta energy: -252.499 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2876.077219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2876.077219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.677219 (E_RNA) where: Base-Base interactions energy: -1880.215 where: short stacking energy: -810.250 Base-Backbone interact. energy: -6.536 local terms energy: -821.926317 where: bonds (distance) C4'-P energy: -147.767 bonds (distance) P-C4' energy: -155.723 flat angles C4'-P-C4' energy: -182.000 flat angles P-C4'-P energy: -119.863 tors. eta vs tors. theta energy: -216.574 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2654.733312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.733312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.133312 (E_RNA) where: Base-Base interactions energy: -1705.101 where: short stacking energy: -748.113 Base-Backbone interact. energy: -3.318 local terms energy: -807.713681 where: bonds (distance) C4'-P energy: -142.421 bonds (distance) P-C4' energy: -156.499 flat angles C4'-P-C4' energy: -180.776 flat angles P-C4'-P energy: -116.827 tors. eta vs tors. theta energy: -211.191 Dist. restrs. and SS energy: -138.600 (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: 101 Temperature: 1.100000 Total energy: -2673.189975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.189975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.989975 (E_RNA) where: Base-Base interactions energy: -1747.672 where: short stacking energy: -753.015 Base-Backbone interact. energy: -1.498 local terms energy: -790.820167 where: bonds (distance) C4'-P energy: -155.337 bonds (distance) P-C4' energy: -134.892 flat angles C4'-P-C4' energy: -174.721 flat angles P-C4'-P energy: -113.051 tors. eta vs tors. theta energy: -212.820 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2490.454714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.454714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.254714 (E_RNA) where: Base-Base interactions energy: -1621.857 where: short stacking energy: -711.650 Base-Backbone interact. energy: 3.137 local terms energy: -693.535136 where: bonds (distance) C4'-P energy: -119.878 bonds (distance) P-C4' energy: -122.624 flat angles C4'-P-C4' energy: -175.756 flat angles P-C4'-P energy: -85.651 tors. eta vs tors. theta energy: -189.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2416.872384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.872384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.272384 (E_RNA) where: Base-Base interactions energy: -1608.428 where: short stacking energy: -674.493 Base-Backbone interact. energy: 0.839 local terms energy: -688.683628 where: bonds (distance) C4'-P energy: -142.762 bonds (distance) P-C4' energy: -148.123 flat angles C4'-P-C4' energy: -155.080 flat angles P-C4'-P energy: -76.167 tors. eta vs tors. theta energy: -166.552 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2226.570859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.570859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.570859 (E_RNA) where: Base-Base interactions energy: -1436.678 where: short stacking energy: -601.348 Base-Backbone interact. energy: -1.275 local terms energy: -608.618557 where: bonds (distance) C4'-P energy: -124.512 bonds (distance) P-C4' energy: -124.173 flat angles C4'-P-C4' energy: -153.989 flat angles P-C4'-P energy: -75.914 tors. eta vs tors. theta energy: -130.031 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1669.209343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.209343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1487.409343 (E_RNA) where: Base-Base interactions energy: -927.120 where: short stacking energy: -460.188 Base-Backbone interact. energy: -2.456 local terms energy: -557.832874 where: bonds (distance) C4'-P energy: -132.235 bonds (distance) P-C4' energy: -149.478 flat angles C4'-P-C4' energy: -134.996 flat angles P-C4'-P energy: -72.516 tors. eta vs tors. theta energy: -68.607 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1255.946509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1255.946509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.346509 (E_RNA) where: Base-Base interactions energy: -652.232 where: short stacking energy: -324.780 Base-Backbone interact. energy: 0.779 local terms energy: -483.893609 where: bonds (distance) C4'-P energy: -126.987 bonds (distance) P-C4' energy: -124.919 flat angles C4'-P-C4' energy: -142.158 flat angles P-C4'-P energy: -70.963 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -3101.401801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.401801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.801801 (E_RNA) where: Base-Base interactions energy: -2058.605 where: short stacking energy: -888.780 Base-Backbone interact. energy: -3.664 local terms energy: -873.532505 where: bonds (distance) C4'-P energy: -153.768 bonds (distance) P-C4' energy: -145.557 flat angles C4'-P-C4' energy: -194.227 flat angles P-C4'-P energy: -127.833 tors. eta vs tors. theta energy: -252.147 Dist. restrs. and SS energy: -165.600 (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: 102 Temperature: 0.950000 Total energy: -2992.292282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.292282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.692282 (E_RNA) where: Base-Base interactions energy: -1930.238 where: short stacking energy: -878.874 Base-Backbone interact. energy: -0.991 local terms energy: -877.462850 where: bonds (distance) C4'-P energy: -160.196 bonds (distance) P-C4' energy: -175.191 flat angles C4'-P-C4' energy: -166.677 flat angles P-C4'-P energy: -124.988 tors. eta vs tors. theta energy: -250.411 Dist. restrs. and SS energy: -183.600 (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: 102 Temperature: 1.000000 Total energy: -2853.204218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2853.204218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.004218 (E_RNA) where: Base-Base interactions energy: -1862.153 where: short stacking energy: -818.790 Base-Backbone interact. energy: -3.722 local terms energy: -809.128740 where: bonds (distance) C4'-P energy: -150.919 bonds (distance) P-C4' energy: -155.714 flat angles C4'-P-C4' energy: -169.837 flat angles P-C4'-P energy: -120.793 tors. eta vs tors. theta energy: -211.866 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2635.194965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.194965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.594965 (E_RNA) where: Base-Base interactions energy: -1698.142 where: short stacking energy: -765.577 Base-Backbone interact. energy: -3.396 local terms energy: -795.056876 where: bonds (distance) C4'-P energy: -135.591 bonds (distance) P-C4' energy: -162.528 flat angles C4'-P-C4' energy: -166.895 flat angles P-C4'-P energy: -120.125 tors. eta vs tors. theta energy: -209.918 Dist. restrs. and SS energy: -138.600 (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: 102 Temperature: 1.100000 Total energy: -2560.333055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.333055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.533055 (E_RNA) where: Base-Base interactions energy: -1674.311 where: short stacking energy: -697.424 Base-Backbone interact. energy: -0.706 local terms energy: -748.516133 where: bonds (distance) C4'-P energy: -142.250 bonds (distance) P-C4' energy: -155.413 flat angles C4'-P-C4' energy: -162.519 flat angles P-C4'-P energy: -106.447 tors. eta vs tors. theta energy: -181.887 Dist. restrs. and SS energy: -136.800 (S_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: 102 Temperature: 1.150000 Total energy: -2487.899838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.899838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.499838 (E_RNA) where: Base-Base interactions energy: -1615.630 where: short stacking energy: -688.430 Base-Backbone interact. energy: -4.978 local terms energy: -690.891717 where: bonds (distance) C4'-P energy: -133.965 bonds (distance) P-C4' energy: -134.026 flat angles C4'-P-C4' energy: -145.423 flat angles P-C4'-P energy: -106.236 tors. eta vs tors. theta energy: -171.241 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2398.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.276700 (E_RNA) where: Base-Base interactions energy: -1555.149 where: short stacking energy: -658.504 Base-Backbone interact. energy: -2.453 local terms energy: -718.673827 where: bonds (distance) C4'-P energy: -152.153 bonds (distance) P-C4' energy: -125.396 flat angles C4'-P-C4' energy: -160.988 flat angles P-C4'-P energy: -113.065 tors. eta vs tors. theta energy: -167.072 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2205.558050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.558050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.958050 (E_RNA) where: Base-Base interactions energy: -1400.281 where: short stacking energy: -585.442 Base-Backbone interact. energy: -4.391 local terms energy: -617.285934 where: bonds (distance) C4'-P energy: -128.498 bonds (distance) P-C4' energy: -136.446 flat angles C4'-P-C4' energy: -139.870 flat angles P-C4'-P energy: -86.760 tors. eta vs tors. theta energy: -125.711 Dist. restrs. and SS energy: -183.600 (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: 102 Temperature: 1.300000 Total energy: -1693.226241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.226241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.226241 (E_RNA) where: Base-Base interactions energy: -971.747 where: short stacking energy: -454.281 Base-Backbone interact. energy: -2.759 local terms energy: -538.720382 where: bonds (distance) C4'-P energy: -123.170 bonds (distance) P-C4' energy: -129.475 flat angles C4'-P-C4' energy: -131.150 flat angles P-C4'-P energy: -86.291 tors. eta vs tors. theta energy: -68.634 Dist. restrs. and SS energy: -180.000 (S_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: 102 Temperature: 1.350000 Total energy: -1241.721998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.721998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.121998 (E_RNA) where: Base-Base interactions energy: -654.853 where: short stacking energy: -336.362 Base-Backbone interact. energy: -0.331 local terms energy: -465.937709 where: bonds (distance) C4'-P energy: -136.889 bonds (distance) P-C4' energy: -124.914 flat angles C4'-P-C4' energy: -104.248 flat angles P-C4'-P energy: -69.468 tors. eta vs tors. theta energy: -30.418 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -3072.661291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.661291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.861291 (E_RNA) where: Base-Base interactions energy: -2024.386 where: short stacking energy: -855.239 Base-Backbone interact. energy: -2.227 local terms energy: -882.248400 where: bonds (distance) C4'-P energy: -159.843 bonds (distance) P-C4' energy: -153.226 flat angles C4'-P-C4' energy: -190.223 flat angles P-C4'-P energy: -135.346 tors. eta vs tors. theta energy: -243.611 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -3043.982953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.982953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.582953 (E_RNA) where: Base-Base interactions energy: -1972.763 where: short stacking energy: -855.909 Base-Backbone interact. energy: 1.019 local terms energy: -886.839007 where: bonds (distance) C4'-P energy: -157.394 bonds (distance) P-C4' energy: -162.090 flat angles C4'-P-C4' energy: -188.658 flat angles P-C4'-P energy: -130.101 tors. eta vs tors. theta energy: -248.596 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2877.251591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2877.251591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.451591 (E_RNA) where: Base-Base interactions energy: -1872.988 where: short stacking energy: -842.828 Base-Backbone interact. energy: -4.731 local terms energy: -826.731815 where: bonds (distance) C4'-P energy: -155.336 bonds (distance) P-C4' energy: -147.234 flat angles C4'-P-C4' energy: -190.673 flat angles P-C4'-P energy: -112.628 tors. eta vs tors. theta energy: -220.861 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2668.371484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.371484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.171484 (E_RNA) where: Base-Base interactions energy: -1714.022 where: short stacking energy: -789.325 Base-Backbone interact. energy: -3.590 local terms energy: -808.559517 where: bonds (distance) C4'-P energy: -150.475 bonds (distance) P-C4' energy: -161.645 flat angles C4'-P-C4' energy: -173.715 flat angles P-C4'-P energy: -117.290 tors. eta vs tors. theta energy: -205.434 Dist. restrs. and SS energy: -142.200 (S_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: 103 Temperature: 1.100000 Total energy: -2526.727733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.727733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.127733 (E_RNA) where: Base-Base interactions energy: -1637.545 where: short stacking energy: -698.009 Base-Backbone interact. energy: 2.061 local terms energy: -761.644110 where: bonds (distance) C4'-P energy: -155.703 bonds (distance) P-C4' energy: -145.510 flat angles C4'-P-C4' energy: -171.077 flat angles P-C4'-P energy: -111.563 tors. eta vs tors. theta energy: -177.792 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2473.154691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.154691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.754691 (E_RNA) where: Base-Base interactions energy: -1543.375 where: short stacking energy: -675.354 Base-Backbone interact. energy: -2.661 local terms energy: -750.718126 where: bonds (distance) C4'-P energy: -148.655 bonds (distance) P-C4' energy: -148.412 flat angles C4'-P-C4' energy: -158.447 flat angles P-C4'-P energy: -114.790 tors. eta vs tors. theta energy: -180.413 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2346.627927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.627927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.827927 (E_RNA) where: Base-Base interactions energy: -1565.144 where: short stacking energy: -650.865 Base-Backbone interact. energy: 2.711 local terms energy: -665.395199 where: bonds (distance) C4'-P energy: -131.172 bonds (distance) P-C4' energy: -131.711 flat angles C4'-P-C4' energy: -151.903 flat angles P-C4'-P energy: -90.629 tors. eta vs tors. theta energy: -159.980 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: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2190.098897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.098897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.098897 (E_RNA) where: Base-Base interactions energy: -1376.156 where: short stacking energy: -579.801 Base-Backbone interact. energy: -3.465 local terms energy: -630.478230 where: bonds (distance) C4'-P energy: -113.935 bonds (distance) P-C4' energy: -132.879 flat angles C4'-P-C4' energy: -160.211 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -140.145 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1702.511503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.511503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.311503 (E_RNA) where: Base-Base interactions energy: -957.842 where: short stacking energy: -446.497 Base-Backbone interact. energy: -1.819 local terms energy: -555.650348 where: bonds (distance) C4'-P energy: -120.429 bonds (distance) P-C4' energy: -144.900 flat angles C4'-P-C4' energy: -130.885 flat angles P-C4'-P energy: -76.166 tors. eta vs tors. theta energy: -83.271 Dist. restrs. and SS energy: -187.200 (S_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: 103 Temperature: 1.350000 Total energy: -1265.769284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.769284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.569284 (E_RNA) where: Base-Base interactions energy: -684.151 where: short stacking energy: -330.482 Base-Backbone interact. energy: 4.327 local terms energy: -470.745789 where: bonds (distance) C4'-P energy: -122.648 bonds (distance) P-C4' energy: -126.069 flat angles C4'-P-C4' energy: -141.505 flat angles P-C4'-P energy: -59.175 tors. eta vs tors. theta energy: -21.349 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -3072.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.764030 (E_RNA) where: Base-Base interactions energy: -2028.942 where: short stacking energy: -861.591 Base-Backbone interact. energy: -6.250 local terms energy: -877.572639 where: bonds (distance) C4'-P energy: -162.622 bonds (distance) P-C4' energy: -155.732 flat angles C4'-P-C4' energy: -187.907 flat angles P-C4'-P energy: -127.861 tors. eta vs tors. theta energy: -243.450 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -3109.570639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3109.570639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.170639 (E_RNA) where: Base-Base interactions energy: -2023.481 where: short stacking energy: -889.823 Base-Backbone interact. energy: -4.355 local terms energy: -896.334568 where: bonds (distance) C4'-P energy: -161.514 bonds (distance) P-C4' energy: -152.771 flat angles C4'-P-C4' energy: -182.286 flat angles P-C4'-P energy: -130.969 tors. eta vs tors. theta energy: -268.794 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -2883.462165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.462165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.062165 (E_RNA) where: Base-Base interactions energy: -1885.490 where: short stacking energy: -818.886 Base-Backbone interact. energy: -2.810 local terms energy: -818.762610 where: bonds (distance) C4'-P energy: -143.228 bonds (distance) P-C4' energy: -167.538 flat angles C4'-P-C4' energy: -184.572 flat angles P-C4'-P energy: -111.488 tors. eta vs tors. theta energy: -211.937 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2650.515939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.515939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.315939 (E_RNA) where: Base-Base interactions energy: -1708.905 where: short stacking energy: -733.913 Base-Backbone interact. energy: 2.025 local terms energy: -801.435664 where: bonds (distance) C4'-P energy: -156.248 bonds (distance) P-C4' energy: -165.078 flat angles C4'-P-C4' energy: -167.561 flat angles P-C4'-P energy: -108.873 tors. eta vs tors. theta energy: -203.675 Dist. restrs. and SS energy: -142.200 (S_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: 104 Temperature: 1.100000 Total energy: -2535.691839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.691839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.891839 (E_RNA) where: Base-Base interactions energy: -1655.320 where: short stacking energy: -689.153 Base-Backbone interact. energy: -0.207 local terms energy: -743.364163 where: bonds (distance) C4'-P energy: -129.306 bonds (distance) P-C4' energy: -152.768 flat angles C4'-P-C4' energy: -170.499 flat angles P-C4'-P energy: -123.532 tors. eta vs tors. theta energy: -167.260 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2510.668143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.668143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.268143 (E_RNA) where: Base-Base interactions energy: -1626.674 where: short stacking energy: -720.878 Base-Backbone interact. energy: 3.860 local terms energy: -711.454605 where: bonds (distance) C4'-P energy: -132.483 bonds (distance) P-C4' energy: -138.276 flat angles C4'-P-C4' energy: -168.262 flat angles P-C4'-P energy: -110.826 tors. eta vs tors. theta energy: -161.608 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2410.637364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.637364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.837364 (E_RNA) where: Base-Base interactions energy: -1574.844 where: short stacking energy: -717.078 Base-Backbone interact. energy: -2.678 local terms energy: -714.315194 where: bonds (distance) C4'-P energy: -123.440 bonds (distance) P-C4' energy: -139.766 flat angles C4'-P-C4' energy: -152.134 flat angles P-C4'-P energy: -111.966 tors. eta vs tors. theta energy: -187.008 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: 8, replica: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -2216.673813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.673813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.073813 (E_RNA) where: Base-Base interactions energy: -1396.560 where: short stacking energy: -602.514 Base-Backbone interact. energy: 1.110 local terms energy: -637.623405 where: bonds (distance) C4'-P energy: -120.190 bonds (distance) P-C4' energy: -131.572 flat angles C4'-P-C4' energy: -148.793 flat angles P-C4'-P energy: -92.683 tors. eta vs tors. theta energy: -144.385 Dist. restrs. and SS energy: -183.600 (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: 104 Temperature: 1.300000 Total energy: -1697.825465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.825465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.625465 (E_RNA) where: Base-Base interactions energy: -974.582 where: short stacking energy: -441.729 Base-Backbone interact. energy: 2.265 local terms energy: -547.308396 where: bonds (distance) C4'-P energy: -148.437 bonds (distance) P-C4' energy: -123.576 flat angles C4'-P-C4' energy: -121.722 flat angles P-C4'-P energy: -72.337 tors. eta vs tors. theta energy: -81.237 Dist. restrs. and SS energy: -178.200 (S_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: 104 Temperature: 1.350000 Total energy: -1329.477447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1329.477447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.677447 (E_RNA) where: Base-Base interactions energy: -693.919 where: short stacking energy: -360.023 Base-Backbone interact. energy: 6.708 local terms energy: -523.465874 where: bonds (distance) C4'-P energy: -116.177 bonds (distance) P-C4' energy: -161.427 flat angles C4'-P-C4' energy: -133.039 flat angles P-C4'-P energy: -74.263 tors. eta vs tors. theta energy: -38.561 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -3103.324630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.324630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.324630 (E_RNA) where: Base-Base interactions energy: -2057.221 where: short stacking energy: -887.352 Base-Backbone interact. energy: -6.259 local terms energy: -877.844831 where: bonds (distance) C4'-P energy: -154.729 bonds (distance) P-C4' energy: -167.247 flat angles C4'-P-C4' energy: -191.277 flat angles P-C4'-P energy: -110.048 tors. eta vs tors. theta energy: -254.544 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -3063.744409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.744409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.944409 (E_RNA) where: Base-Base interactions energy: -1993.449 where: short stacking energy: -843.753 Base-Backbone interact. energy: -4.895 local terms energy: -883.600155 where: bonds (distance) C4'-P energy: -161.739 bonds (distance) P-C4' energy: -163.741 flat angles C4'-P-C4' energy: -179.496 flat angles P-C4'-P energy: -120.934 tors. eta vs tors. theta energy: -257.690 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2938.147817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.147817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.347817 (E_RNA) where: Base-Base interactions energy: -1910.795 where: short stacking energy: -820.422 Base-Backbone interact. energy: -4.147 local terms energy: -850.405134 where: bonds (distance) C4'-P energy: -173.147 bonds (distance) P-C4' energy: -164.601 flat angles C4'-P-C4' energy: -187.429 flat angles P-C4'-P energy: -96.034 tors. eta vs tors. theta energy: -229.194 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2685.244267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.244267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.044267 (E_RNA) where: Base-Base interactions energy: -1751.754 where: short stacking energy: -766.992 Base-Backbone interact. energy: 2.061 local terms energy: -793.351410 where: bonds (distance) C4'-P energy: -151.767 bonds (distance) P-C4' energy: -152.328 flat angles C4'-P-C4' energy: -171.760 flat angles P-C4'-P energy: -112.794 tors. eta vs tors. theta energy: -204.702 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2571.568555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.568555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.568555 (E_RNA) where: Base-Base interactions energy: -1694.506 where: short stacking energy: -706.229 Base-Backbone interact. energy: -1.906 local terms energy: -740.156759 where: bonds (distance) C4'-P energy: -137.461 bonds (distance) P-C4' energy: -157.139 flat angles C4'-P-C4' energy: -155.943 flat angles P-C4'-P energy: -98.406 tors. eta vs tors. theta energy: -191.207 Dist. restrs. and SS energy: -135.000 (S_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: 105 Temperature: 1.150000 Total energy: -2515.308688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.308688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.508688 (E_RNA) where: Base-Base interactions energy: -1604.221 where: short stacking energy: -669.835 Base-Backbone interact. energy: 1.959 local terms energy: -740.246423 where: bonds (distance) C4'-P energy: -154.832 bonds (distance) P-C4' energy: -146.086 flat angles C4'-P-C4' energy: -160.232 flat angles P-C4'-P energy: -102.655 tors. eta vs tors. theta energy: -176.442 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2402.457434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.457434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.457434 (E_RNA) where: Base-Base interactions energy: -1548.177 where: short stacking energy: -650.637 Base-Backbone interact. energy: -2.593 local terms energy: -734.687296 where: bonds (distance) C4'-P energy: -139.659 bonds (distance) P-C4' energy: -154.916 flat angles C4'-P-C4' energy: -165.059 flat angles P-C4'-P energy: -95.523 tors. eta vs tors. theta energy: -179.531 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: 8, replica: 2 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2148.053167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.053167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.053167 (E_RNA) where: Base-Base interactions energy: -1327.007 where: short stacking energy: -594.094 Base-Backbone interact. energy: -1.569 local terms energy: -639.477630 where: bonds (distance) C4'-P energy: -129.042 bonds (distance) P-C4' energy: -148.446 flat angles C4'-P-C4' energy: -153.621 flat angles P-C4'-P energy: -89.978 tors. eta vs tors. theta energy: -118.391 Dist. restrs. and SS energy: -180.000 (S_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: 105 Temperature: 1.300000 Total energy: -1708.895566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.895566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.495566 (E_RNA) where: Base-Base interactions energy: -954.148 where: short stacking energy: -431.415 Base-Backbone interact. energy: -0.975 local terms energy: -577.372881 where: bonds (distance) C4'-P energy: -140.045 bonds (distance) P-C4' energy: -142.217 flat angles C4'-P-C4' energy: -139.398 flat angles P-C4'-P energy: -93.340 tors. eta vs tors. theta energy: -62.373 Dist. restrs. and SS energy: -176.400 (S_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: 105 Temperature: 1.350000 Total energy: -1322.912499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1322.912499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1207.712499 (E_RNA) where: Base-Base interactions energy: -704.089 where: short stacking energy: -361.598 Base-Backbone interact. energy: -1.563 local terms energy: -502.060708 where: bonds (distance) C4'-P energy: -120.289 bonds (distance) P-C4' energy: -118.603 flat angles C4'-P-C4' energy: -137.989 flat angles P-C4'-P energy: -71.822 tors. eta vs tors. theta energy: -53.358 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: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -3106.733124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.733124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.133124 (E_RNA) where: Base-Base interactions energy: -2034.766 where: short stacking energy: -884.043 Base-Backbone interact. energy: -9.201 local terms energy: -897.165600 where: bonds (distance) C4'-P energy: -154.278 bonds (distance) P-C4' energy: -170.372 flat angles C4'-P-C4' energy: -183.563 flat angles P-C4'-P energy: -137.231 tors. eta vs tors. theta energy: -251.722 Dist. restrs. and SS energy: -165.600 (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: 106 Temperature: 0.950000 Total energy: -3104.559515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.559515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.359515 (E_RNA) where: Base-Base interactions energy: -2015.719 where: short stacking energy: -869.811 Base-Backbone interact. energy: -4.265 local terms energy: -897.375215 where: bonds (distance) C4'-P energy: -156.443 bonds (distance) P-C4' energy: -162.401 flat angles C4'-P-C4' energy: -196.749 flat angles P-C4'-P energy: -120.893 tors. eta vs tors. theta energy: -260.889 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2918.640020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.640020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.640020 (E_RNA) where: Base-Base interactions energy: -1891.655 where: short stacking energy: -805.788 Base-Backbone interact. energy: -4.262 local terms energy: -842.723269 where: bonds (distance) C4'-P energy: -144.411 bonds (distance) P-C4' energy: -168.514 flat angles C4'-P-C4' energy: -183.554 flat angles P-C4'-P energy: -122.440 tors. eta vs tors. theta energy: -223.804 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2722.281202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.281202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.081202 (E_RNA) where: Base-Base interactions energy: -1792.835 where: short stacking energy: -779.316 Base-Backbone interact. energy: -4.720 local terms energy: -782.526716 where: bonds (distance) C4'-P energy: -148.024 bonds (distance) P-C4' energy: -153.738 flat angles C4'-P-C4' energy: -168.039 flat angles P-C4'-P energy: -93.171 tors. eta vs tors. theta energy: -219.555 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2538.616343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.616343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.416343 (E_RNA) where: Base-Base interactions energy: -1668.202 where: short stacking energy: -700.389 Base-Backbone interact. energy: -2.363 local terms energy: -734.851634 where: bonds (distance) C4'-P energy: -147.698 bonds (distance) P-C4' energy: -142.568 flat angles C4'-P-C4' energy: -171.166 flat angles P-C4'-P energy: -97.488 tors. eta vs tors. theta energy: -175.931 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2452.916737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.916737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.916737 (E_RNA) where: Base-Base interactions energy: -1543.615 where: short stacking energy: -685.952 Base-Backbone interact. energy: -4.606 local terms energy: -724.694811 where: bonds (distance) C4'-P energy: -145.414 bonds (distance) P-C4' energy: -149.399 flat angles C4'-P-C4' energy: -159.327 flat angles P-C4'-P energy: -104.958 tors. eta vs tors. theta energy: -165.596 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2376.831941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.831941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.431941 (E_RNA) where: Base-Base interactions energy: -1582.179 where: short stacking energy: -652.642 Base-Backbone interact. energy: -5.312 local terms energy: -666.940355 where: bonds (distance) C4'-P energy: -125.212 bonds (distance) P-C4' energy: -140.708 flat angles C4'-P-C4' energy: -155.030 flat angles P-C4'-P energy: -91.512 tors. eta vs tors. theta energy: -154.479 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2208.122031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.122031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.722031 (E_RNA) where: Base-Base interactions energy: -1400.942 where: short stacking energy: -586.064 Base-Backbone interact. energy: -2.693 local terms energy: -619.086492 where: bonds (distance) C4'-P energy: -118.137 bonds (distance) P-C4' energy: -122.279 flat angles C4'-P-C4' energy: -159.087 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -125.667 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1723.291372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.291372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.691372 (E_RNA) where: Base-Base interactions energy: -986.213 where: short stacking energy: -415.388 Base-Backbone interact. energy: 4.384 local terms energy: -557.862889 where: bonds (distance) C4'-P energy: -140.533 bonds (distance) P-C4' energy: -146.033 flat angles C4'-P-C4' energy: -132.911 flat angles P-C4'-P energy: -81.561 tors. eta vs tors. theta energy: -56.825 Dist. restrs. and SS energy: -183.600 (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: 106 Temperature: 1.350000 Total energy: -1262.673050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1262.673050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.073050 (E_RNA) where: Base-Base interactions energy: -655.966 where: short stacking energy: -323.677 Base-Backbone interact. energy: -0.564 local terms energy: -485.543727 where: bonds (distance) C4'-P energy: -129.733 bonds (distance) P-C4' energy: -130.544 flat angles C4'-P-C4' energy: -120.570 flat angles P-C4'-P energy: -69.353 tors. eta vs tors. theta energy: -35.343 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -3103.390584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.390584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.590584 (E_RNA) where: Base-Base interactions energy: -2026.144 where: short stacking energy: -891.488 Base-Backbone interact. energy: -4.223 local terms energy: -909.223776 where: bonds (distance) C4'-P energy: -168.929 bonds (distance) P-C4' energy: -159.183 flat angles C4'-P-C4' energy: -193.559 flat angles P-C4'-P energy: -133.813 tors. eta vs tors. theta energy: -253.739 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -3076.471943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.471943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.071943 (E_RNA) where: Base-Base interactions energy: -2015.655 where: short stacking energy: -855.987 Base-Backbone interact. energy: -2.849 local terms energy: -872.567634 where: bonds (distance) C4'-P energy: -138.911 bonds (distance) P-C4' energy: -166.199 flat angles C4'-P-C4' energy: -184.196 flat angles P-C4'-P energy: -132.781 tors. eta vs tors. theta energy: -250.482 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2936.099232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.699232 (E_RNA) where: Base-Base interactions energy: -1934.751 where: short stacking energy: -814.933 Base-Backbone interact. energy: -6.854 local terms energy: -818.094719 where: bonds (distance) C4'-P energy: -161.258 bonds (distance) P-C4' energy: -142.226 flat angles C4'-P-C4' energy: -183.767 flat angles P-C4'-P energy: -127.761 tors. eta vs tors. theta energy: -203.081 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2703.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.808654 (E_RNA) where: Base-Base interactions energy: -1759.072 where: short stacking energy: -745.562 Base-Backbone interact. energy: 0.557 local terms energy: -806.293811 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -163.236 flat angles C4'-P-C4' energy: -170.799 flat angles P-C4'-P energy: -119.170 tors. eta vs tors. theta energy: -208.269 Dist. restrs. and SS energy: -138.600 (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: 107 Temperature: 1.100000 Total energy: -2645.314703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.314703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.114703 (E_RNA) where: Base-Base interactions energy: -1717.474 where: short stacking energy: -724.845 Base-Backbone interact. energy: -4.710 local terms energy: -789.930429 where: bonds (distance) C4'-P energy: -147.222 bonds (distance) P-C4' energy: -162.528 flat angles C4'-P-C4' energy: -166.378 flat angles P-C4'-P energy: -116.067 tors. eta vs tors. theta energy: -197.735 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2462.180051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.180051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.980051 (E_RNA) where: Base-Base interactions energy: -1585.293 where: short stacking energy: -688.397 Base-Backbone interact. energy: -0.261 local terms energy: -698.426018 where: bonds (distance) C4'-P energy: -123.349 bonds (distance) P-C4' energy: -148.351 flat angles C4'-P-C4' energy: -147.214 flat angles P-C4'-P energy: -103.530 tors. eta vs tors. theta energy: -175.982 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2369.585705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.585705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.385705 (E_RNA) where: Base-Base interactions energy: -1557.819 where: short stacking energy: -685.091 Base-Backbone interact. energy: -1.045 local terms energy: -695.521127 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -145.047 flat angles C4'-P-C4' energy: -153.318 flat angles P-C4'-P energy: -90.444 tors. eta vs tors. theta energy: -184.308 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -2137.488023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.488023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.488023 (E_RNA) where: Base-Base interactions energy: -1284.282 where: short stacking energy: -575.589 Base-Backbone interact. energy: -1.428 local terms energy: -671.777702 where: bonds (distance) C4'-P energy: -138.683 bonds (distance) P-C4' energy: -145.892 flat angles C4'-P-C4' energy: -143.627 flat angles P-C4'-P energy: -116.572 tors. eta vs tors. theta energy: -127.004 Dist. restrs. and SS energy: -180.000 (S_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: 107 Temperature: 1.300000 Total energy: -1739.477172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.477172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1559.477172 (E_RNA) where: Base-Base interactions energy: -1020.797 where: short stacking energy: -463.843 Base-Backbone interact. energy: 3.536 local terms energy: -542.216072 where: bonds (distance) C4'-P energy: -119.325 bonds (distance) P-C4' energy: -139.832 flat angles C4'-P-C4' energy: -144.817 flat angles P-C4'-P energy: -64.855 tors. eta vs tors. theta energy: -73.387 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1332.202026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.202026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.802026 (E_RNA) where: Base-Base interactions energy: -689.182 where: short stacking energy: -334.656 Base-Backbone interact. energy: 2.149 local terms energy: -522.768400 where: bonds (distance) C4'-P energy: -112.508 bonds (distance) P-C4' energy: -131.452 flat angles C4'-P-C4' energy: -140.052 flat angles P-C4'-P energy: -93.616 tors. eta vs tors. theta energy: -45.141 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: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -3120.483799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3120.483799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.083799 (E_RNA) where: Base-Base interactions energy: -2033.811 where: short stacking energy: -879.581 Base-Backbone interact. energy: -3.228 local terms energy: -898.045417 where: bonds (distance) C4'-P energy: -157.625 bonds (distance) P-C4' energy: -154.231 flat angles C4'-P-C4' energy: -205.517 flat angles P-C4'-P energy: -126.267 tors. eta vs tors. theta energy: -254.405 Dist. restrs. and SS energy: -185.400 (S_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: 108 Temperature: 0.950000 Total energy: -3036.796215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.796215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.196215 (E_RNA) where: Base-Base interactions energy: -2004.499 where: short stacking energy: -869.929 Base-Backbone interact. energy: -0.952 local terms energy: -865.746029 where: bonds (distance) C4'-P energy: -161.902 bonds (distance) P-C4' energy: -171.369 flat angles C4'-P-C4' energy: -176.813 flat angles P-C4'-P energy: -114.356 tors. eta vs tors. theta energy: -241.305 Dist. restrs. and SS energy: -165.600 (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: 108 Temperature: 1.000000 Total energy: -2958.808957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.808957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.608957 (E_RNA) where: Base-Base interactions energy: -1970.031 where: short stacking energy: -816.631 Base-Backbone interact. energy: 1.103 local terms energy: -811.680722 where: bonds (distance) C4'-P energy: -164.518 bonds (distance) P-C4' energy: -138.974 flat angles C4'-P-C4' energy: -182.100 flat angles P-C4'-P energy: -97.707 tors. eta vs tors. theta energy: -228.381 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2757.142498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.142498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.142498 (E_RNA) where: Base-Base interactions energy: -1797.338 where: short stacking energy: -773.150 Base-Backbone interact. energy: -1.195 local terms energy: -814.609014 where: bonds (distance) C4'-P energy: -147.455 bonds (distance) P-C4' energy: -155.512 flat angles C4'-P-C4' energy: -168.184 flat angles P-C4'-P energy: -123.030 tors. eta vs tors. theta energy: -220.429 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2628.655370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.655370 (E_RNA) where: Base-Base interactions energy: -1727.369 where: short stacking energy: -729.039 Base-Backbone interact. energy: 0.523 local terms energy: -766.809236 where: bonds (distance) C4'-P energy: -139.470 bonds (distance) P-C4' energy: -171.603 flat angles C4'-P-C4' energy: -150.626 flat angles P-C4'-P energy: -111.453 tors. eta vs tors. theta energy: -193.657 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2458.484803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.484803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.284803 (E_RNA) where: Base-Base interactions energy: -1593.924 where: short stacking energy: -682.572 Base-Backbone interact. energy: -1.598 local terms energy: -684.762625 where: bonds (distance) C4'-P energy: -141.527 bonds (distance) P-C4' energy: -133.747 flat angles C4'-P-C4' energy: -155.895 flat angles P-C4'-P energy: -93.634 tors. eta vs tors. theta energy: -159.959 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2432.514029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.514029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.114029 (E_RNA) where: Base-Base interactions energy: -1606.182 where: short stacking energy: -680.465 Base-Backbone interact. energy: 0.133 local terms energy: -704.065271 where: bonds (distance) C4'-P energy: -129.417 bonds (distance) P-C4' energy: -143.322 flat angles C4'-P-C4' energy: -157.800 flat angles P-C4'-P energy: -101.237 tors. eta vs tors. theta energy: -172.289 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -2133.835862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.835862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.235862 (E_RNA) where: Base-Base interactions energy: -1347.747 where: short stacking energy: -588.789 Base-Backbone interact. energy: 12.873 local terms energy: -615.362180 where: bonds (distance) C4'-P energy: -115.358 bonds (distance) P-C4' energy: -146.471 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -77.476 tors. eta vs tors. theta energy: -121.247 Dist. restrs. and SS energy: -183.600 (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: 108 Temperature: 1.300000 Total energy: -1695.145557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.145557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.345557 (E_RNA) where: Base-Base interactions energy: -969.036 where: short stacking energy: -448.448 Base-Backbone interact. energy: -3.210 local terms energy: -541.099359 where: bonds (distance) C4'-P energy: -122.893 bonds (distance) P-C4' energy: -133.088 flat angles C4'-P-C4' energy: -126.352 flat angles P-C4'-P energy: -92.566 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: -181.800 (S_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: 108 Temperature: 1.350000 Total energy: -1316.540148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1316.540148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.340148 (E_RNA) where: Base-Base interactions energy: -689.057 where: short stacking energy: -308.956 Base-Backbone interact. energy: -1.649 local terms energy: -510.634732 where: bonds (distance) C4'-P energy: -119.016 bonds (distance) P-C4' energy: -161.152 flat angles C4'-P-C4' energy: -134.866 flat angles P-C4'-P energy: -74.349 tors. eta vs tors. theta energy: -21.252 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -3170.457173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.457173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.857173 (E_RNA) where: Base-Base interactions energy: -2080.952 where: short stacking energy: -911.300 Base-Backbone interact. energy: 3.269 local terms energy: -909.173802 where: bonds (distance) C4'-P energy: -173.487 bonds (distance) P-C4' energy: -168.704 flat angles C4'-P-C4' energy: -189.686 flat angles P-C4'-P energy: -118.870 tors. eta vs tors. theta energy: -258.426 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -3047.706602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.706602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.906602 (E_RNA) where: Base-Base interactions energy: -2011.969 where: short stacking energy: -853.306 Base-Backbone interact. energy: 2.032 local terms energy: -873.969651 where: bonds (distance) C4'-P energy: -156.909 bonds (distance) P-C4' energy: -163.698 flat angles C4'-P-C4' energy: -180.670 flat angles P-C4'-P energy: -127.157 tors. eta vs tors. theta energy: -245.535 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2938.801610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2938.801610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.001610 (E_RNA) where: Base-Base interactions energy: -1916.562 where: short stacking energy: -816.229 Base-Backbone interact. energy: -3.450 local terms energy: -845.989941 where: bonds (distance) C4'-P energy: -157.282 bonds (distance) P-C4' energy: -155.175 flat angles C4'-P-C4' energy: -198.034 flat angles P-C4'-P energy: -121.032 tors. eta vs tors. theta energy: -214.467 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2764.508051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.508051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.508051 (E_RNA) where: Base-Base interactions energy: -1810.894 where: short stacking energy: -785.449 Base-Backbone interact. energy: -3.927 local terms energy: -805.686782 where: bonds (distance) C4'-P energy: -142.036 bonds (distance) P-C4' energy: -151.822 flat angles C4'-P-C4' energy: -176.462 flat angles P-C4'-P energy: -109.723 tors. eta vs tors. theta energy: -225.644 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2648.906177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.906177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.106177 (E_RNA) where: Base-Base interactions energy: -1746.087 where: short stacking energy: -726.122 Base-Backbone interact. energy: -0.754 local terms energy: -765.265019 where: bonds (distance) C4'-P energy: -150.804 bonds (distance) P-C4' energy: -133.633 flat angles C4'-P-C4' energy: -172.482 flat angles P-C4'-P energy: -115.167 tors. eta vs tors. theta energy: -193.178 Dist. restrs. and SS energy: -136.800 (S_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: 109 Temperature: 1.150000 Total energy: -2503.692496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.692496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.292496 (E_RNA) where: Base-Base interactions energy: -1623.968 where: short stacking energy: -699.345 Base-Backbone interact. energy: -3.000 local terms energy: -700.325011 where: bonds (distance) C4'-P energy: -106.849 bonds (distance) P-C4' energy: -160.745 flat angles C4'-P-C4' energy: -162.142 flat angles P-C4'-P energy: -103.817 tors. eta vs tors. theta energy: -166.772 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2438.469627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.469627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.869627 (E_RNA) where: Base-Base interactions energy: -1599.885 where: short stacking energy: -657.758 Base-Backbone interact. energy: -6.623 local terms energy: -711.361475 where: bonds (distance) C4'-P energy: -134.829 bonds (distance) P-C4' energy: -167.569 flat angles C4'-P-C4' energy: -140.799 flat angles P-C4'-P energy: -95.857 tors. eta vs tors. theta energy: -172.307 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2167.324637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.324637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.924637 (E_RNA) where: Base-Base interactions energy: -1292.722 where: short stacking energy: -565.813 Base-Backbone interact. energy: -0.608 local terms energy: -688.593991 where: bonds (distance) C4'-P energy: -137.090 bonds (distance) P-C4' energy: -155.424 flat angles C4'-P-C4' energy: -163.532 flat angles P-C4'-P energy: -100.690 tors. eta vs tors. theta energy: -131.858 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1682.847957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.847957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.447957 (E_RNA) where: Base-Base interactions energy: -929.659 where: short stacking energy: -402.635 Base-Backbone interact. energy: -2.143 local terms energy: -565.646125 where: bonds (distance) C4'-P energy: -133.379 bonds (distance) P-C4' energy: -144.089 flat angles C4'-P-C4' energy: -145.672 flat angles P-C4'-P energy: -80.572 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: -185.400 (S_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: 109 Temperature: 1.350000 Total energy: -1304.526037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1304.526037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1194.726037 (E_RNA) where: Base-Base interactions energy: -684.210 where: short stacking energy: -349.916 Base-Backbone interact. energy: 2.573 local terms energy: -513.089215 where: bonds (distance) C4'-P energy: -133.382 bonds (distance) P-C4' energy: -146.010 flat angles C4'-P-C4' energy: -129.857 flat angles P-C4'-P energy: -71.381 tors. eta vs tors. theta energy: -32.459 Dist. restrs. and SS energy: -109.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -3204.164523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.164523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.564523 (E_RNA) where: Base-Base interactions energy: -2091.488 where: short stacking energy: -890.865 Base-Backbone interact. energy: -2.790 local terms energy: -926.286957 where: bonds (distance) C4'-P energy: -165.555 bonds (distance) P-C4' energy: -188.708 flat angles C4'-P-C4' energy: -188.775 flat angles P-C4'-P energy: -130.328 tors. eta vs tors. theta energy: -252.921 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -3051.294752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.294752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.294752 (E_RNA) where: Base-Base interactions energy: -2030.570 where: short stacking energy: -836.501 Base-Backbone interact. energy: 2.369 local terms energy: -861.093507 where: bonds (distance) C4'-P energy: -155.417 bonds (distance) P-C4' energy: -164.387 flat angles C4'-P-C4' energy: -184.658 flat angles P-C4'-P energy: -120.067 tors. eta vs tors. theta energy: -236.565 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2943.370952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.370952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.370952 (E_RNA) where: Base-Base interactions energy: -1926.531 where: short stacking energy: -841.659 Base-Backbone interact. energy: -3.104 local terms energy: -842.736556 where: bonds (distance) C4'-P energy: -163.997 bonds (distance) P-C4' energy: -151.122 flat angles C4'-P-C4' energy: -176.336 flat angles P-C4'-P energy: -123.416 tors. eta vs tors. theta energy: -227.866 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2732.176750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.176750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.176750 (E_RNA) where: Base-Base interactions energy: -1753.557 where: short stacking energy: -761.652 Base-Backbone interact. energy: -2.085 local terms energy: -832.534154 where: bonds (distance) C4'-P energy: -160.048 bonds (distance) P-C4' energy: -169.083 flat angles C4'-P-C4' energy: -176.183 flat angles P-C4'-P energy: -118.826 tors. eta vs tors. theta energy: -208.394 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2635.822183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.822183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.822183 (E_RNA) where: Base-Base interactions energy: -1731.194 where: short stacking energy: -740.345 Base-Backbone interact. energy: -0.322 local terms energy: -769.305846 where: bonds (distance) C4'-P energy: -140.659 bonds (distance) P-C4' energy: -163.787 flat angles C4'-P-C4' energy: -160.660 flat angles P-C4'-P energy: -102.934 tors. eta vs tors. theta energy: -201.266 Dist. restrs. and SS energy: -135.000 (S_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: 110 Temperature: 1.150000 Total energy: -2491.446436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.446436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.046436 (E_RNA) where: Base-Base interactions energy: -1588.405 where: short stacking energy: -688.690 Base-Backbone interact. energy: -0.285 local terms energy: -726.357069 where: bonds (distance) C4'-P energy: -131.444 bonds (distance) P-C4' energy: -161.726 flat angles C4'-P-C4' energy: -138.500 flat angles P-C4'-P energy: -115.235 tors. eta vs tors. theta energy: -179.452 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2350.709057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.709057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.109057 (E_RNA) where: Base-Base interactions energy: -1543.052 where: short stacking energy: -643.364 Base-Backbone interact. energy: -1.811 local terms energy: -685.245395 where: bonds (distance) C4'-P energy: -133.183 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -146.107 flat angles P-C4'-P energy: -89.267 tors. eta vs tors. theta energy: -172.693 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2112.719471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.719471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.919471 (E_RNA) where: Base-Base interactions energy: -1299.756 where: short stacking energy: -565.847 Base-Backbone interact. energy: -5.848 local terms energy: -625.315446 where: bonds (distance) C4'-P energy: -142.708 bonds (distance) P-C4' energy: -142.888 flat angles C4'-P-C4' energy: -144.352 flat angles P-C4'-P energy: -75.070 tors. eta vs tors. theta energy: -120.297 Dist. restrs. and SS energy: -181.800 (S_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: 110 Temperature: 1.300000 Total energy: -1670.811405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.811405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.611405 (E_RNA) where: Base-Base interactions energy: -929.665 where: short stacking energy: -423.626 Base-Backbone interact. energy: 10.452 local terms energy: -564.398949 where: bonds (distance) C4'-P energy: -114.687 bonds (distance) P-C4' energy: -144.803 flat angles C4'-P-C4' energy: -149.579 flat angles P-C4'-P energy: -89.727 tors. eta vs tors. theta energy: -65.604 Dist. restrs. and SS energy: -187.200 (S_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: 110 Temperature: 1.350000 Total energy: -1298.426849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1298.426849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1179.626849 (E_RNA) where: Base-Base interactions energy: -688.207 where: short stacking energy: -340.752 Base-Backbone interact. energy: -1.145 local terms energy: -490.275691 where: bonds (distance) C4'-P energy: -115.553 bonds (distance) P-C4' energy: -135.536 flat angles C4'-P-C4' energy: -124.313 flat angles P-C4'-P energy: -84.440 tors. eta vs tors. theta energy: -30.434 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: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -3182.745084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.745084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.345084 (E_RNA) where: Base-Base interactions energy: -2084.537 where: short stacking energy: -892.895 Base-Backbone interact. energy: -5.388 local terms energy: -907.419580 where: bonds (distance) C4'-P energy: -169.482 bonds (distance) P-C4' energy: -172.871 flat angles C4'-P-C4' energy: -189.944 flat angles P-C4'-P energy: -120.337 tors. eta vs tors. theta energy: -254.785 Dist. restrs. and SS energy: -185.400 (S_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: 111 Temperature: 0.950000 Total energy: -3055.684817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.684817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.084817 (E_RNA) where: Base-Base interactions energy: -1994.681 where: short stacking energy: -845.673 Base-Backbone interact. energy: -5.177 local terms energy: -890.226539 where: bonds (distance) C4'-P energy: -168.567 bonds (distance) P-C4' energy: -161.490 flat angles C4'-P-C4' energy: -196.066 flat angles P-C4'-P energy: -127.016 tors. eta vs tors. theta energy: -237.088 Dist. restrs. and SS energy: -165.600 (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: 111 Temperature: 1.000000 Total energy: -2955.784458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.784458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.784458 (E_RNA) where: Base-Base interactions energy: -1938.717 where: short stacking energy: -795.411 Base-Backbone interact. energy: -0.590 local terms energy: -836.477260 where: bonds (distance) C4'-P energy: -141.839 bonds (distance) P-C4' energy: -160.735 flat angles C4'-P-C4' energy: -185.071 flat angles P-C4'-P energy: -128.173 tors. eta vs tors. theta energy: -220.659 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2718.344651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.344651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.944651 (E_RNA) where: Base-Base interactions energy: -1758.032 where: short stacking energy: -753.626 Base-Backbone interact. energy: -3.563 local terms energy: -816.349932 where: bonds (distance) C4'-P energy: -150.160 bonds (distance) P-C4' energy: -149.424 flat angles C4'-P-C4' energy: -179.301 flat angles P-C4'-P energy: -117.373 tors. eta vs tors. theta energy: -220.092 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2655.181888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.181888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.181888 (E_RNA) where: Base-Base interactions energy: -1727.787 where: short stacking energy: -735.676 Base-Backbone interact. energy: -0.571 local terms energy: -791.824020 where: bonds (distance) C4'-P energy: -143.832 bonds (distance) P-C4' energy: -161.323 flat angles C4'-P-C4' energy: -178.632 flat angles P-C4'-P energy: -107.870 tors. eta vs tors. theta energy: -200.166 Dist. restrs. and SS energy: -135.000 (S_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: 111 Temperature: 1.150000 Total energy: -2449.759824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.759824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.559824 (E_RNA) where: Base-Base interactions energy: -1565.002 where: short stacking energy: -634.655 Base-Backbone interact. energy: -1.644 local terms energy: -713.914060 where: bonds (distance) C4'-P energy: -153.570 bonds (distance) P-C4' energy: -138.437 flat angles C4'-P-C4' energy: -157.805 flat angles P-C4'-P energy: -98.810 tors. eta vs tors. theta energy: -165.292 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2351.940120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.940120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.140120 (E_RNA) where: Base-Base interactions energy: -1538.206 where: short stacking energy: -662.854 Base-Backbone interact. energy: -0.924 local terms energy: -694.009406 where: bonds (distance) C4'-P energy: -120.690 bonds (distance) P-C4' energy: -156.458 flat angles C4'-P-C4' energy: -154.610 flat angles P-C4'-P energy: -101.199 tors. eta vs tors. theta energy: -161.053 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: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2176.601289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.601289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.801289 (E_RNA) where: Base-Base interactions energy: -1338.158 where: short stacking energy: -588.782 Base-Backbone interact. energy: 0.602 local terms energy: -657.245959 where: bonds (distance) C4'-P energy: -135.033 bonds (distance) P-C4' energy: -142.486 flat angles C4'-P-C4' energy: -166.258 flat angles P-C4'-P energy: -65.000 tors. eta vs tors. theta energy: -148.469 Dist. restrs. and SS energy: -181.800 (S_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: -1692.960815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.960815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.360815 (E_RNA) where: Base-Base interactions energy: -933.068 where: short stacking energy: -452.877 Base-Backbone interact. energy: 0.806 local terms energy: -577.098769 where: bonds (distance) C4'-P energy: -146.560 bonds (distance) P-C4' energy: -124.442 flat angles C4'-P-C4' energy: -129.080 flat angles P-C4'-P energy: -101.064 tors. eta vs tors. theta energy: -75.953 Dist. restrs. and SS energy: -183.600 (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: 111 Temperature: 1.350000 Total energy: -1279.557960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.557960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.957960 (E_RNA) where: Base-Base interactions energy: -677.968 where: short stacking energy: -358.573 Base-Backbone interact. energy: -2.208 local terms energy: -478.781797 where: bonds (distance) C4'-P energy: -120.494 bonds (distance) P-C4' energy: -132.624 flat angles C4'-P-C4' energy: -124.276 flat angles P-C4'-P energy: -73.786 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -3176.084480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.084480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.084480 (E_RNA) where: Base-Base interactions energy: -2095.860 where: short stacking energy: -897.904 Base-Backbone interact. energy: -3.005 local terms energy: -897.219728 where: bonds (distance) C4'-P energy: -162.653 bonds (distance) P-C4' energy: -162.922 flat angles C4'-P-C4' energy: -186.169 flat angles P-C4'-P energy: -131.619 tors. eta vs tors. theta energy: -253.857 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -3045.726076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.726076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.926076 (E_RNA) where: Base-Base interactions energy: -2021.976 where: short stacking energy: -845.558 Base-Backbone interact. energy: -6.196 local terms energy: -853.753795 where: bonds (distance) C4'-P energy: -164.422 bonds (distance) P-C4' energy: -145.081 flat angles C4'-P-C4' energy: -171.503 flat angles P-C4'-P energy: -125.293 tors. eta vs tors. theta energy: -247.455 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -3001.278829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.278829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.878829 (E_RNA) where: Base-Base interactions energy: -1962.652 where: short stacking energy: -838.012 Base-Backbone interact. energy: -3.744 local terms energy: -858.483025 where: bonds (distance) C4'-P energy: -168.451 bonds (distance) P-C4' energy: -161.683 flat angles C4'-P-C4' energy: -193.434 flat angles P-C4'-P energy: -111.555 tors. eta vs tors. theta energy: -223.360 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2710.425933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.425933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.225933 (E_RNA) where: Base-Base interactions energy: -1722.599 where: short stacking energy: -732.870 Base-Backbone interact. energy: -8.032 local terms energy: -837.594190 where: bonds (distance) C4'-P energy: -138.476 bonds (distance) P-C4' energy: -173.011 flat angles C4'-P-C4' energy: -178.746 flat angles P-C4'-P energy: -126.631 tors. eta vs tors. theta energy: -220.731 Dist. restrs. and SS energy: -142.200 (S_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: 112 Temperature: 1.100000 Total energy: -2610.304681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.304681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.704681 (E_RNA) where: Base-Base interactions energy: -1702.066 where: short stacking energy: -716.871 Base-Backbone interact. energy: -2.592 local terms energy: -776.046584 where: bonds (distance) C4'-P energy: -137.337 bonds (distance) P-C4' energy: -150.881 flat angles C4'-P-C4' energy: -176.613 flat angles P-C4'-P energy: -112.258 tors. eta vs tors. theta energy: -198.958 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2444.619448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.619448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.219448 (E_RNA) where: Base-Base interactions energy: -1561.788 where: short stacking energy: -654.596 Base-Backbone interact. energy: -2.973 local terms energy: -703.458100 where: bonds (distance) C4'-P energy: -134.580 bonds (distance) P-C4' energy: -151.030 flat angles C4'-P-C4' energy: -159.924 flat angles P-C4'-P energy: -95.747 tors. eta vs tors. theta energy: -162.177 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2414.474414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.474414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.874414 (E_RNA) where: Base-Base interactions energy: -1556.961 where: short stacking energy: -672.853 Base-Backbone interact. energy: 1.222 local terms energy: -738.135172 where: bonds (distance) C4'-P energy: -148.466 bonds (distance) P-C4' energy: -158.216 flat angles C4'-P-C4' energy: -162.791 flat angles P-C4'-P energy: -91.720 tors. eta vs tors. theta energy: -176.941 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -2192.906558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.906558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.906558 (E_RNA) where: Base-Base interactions energy: -1328.269 where: short stacking energy: -585.090 Base-Backbone interact. energy: -3.013 local terms energy: -681.624456 where: bonds (distance) C4'-P energy: -149.428 bonds (distance) P-C4' energy: -143.955 flat angles C4'-P-C4' energy: -147.084 flat angles P-C4'-P energy: -88.279 tors. eta vs tors. theta energy: -152.879 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1696.536151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.536151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.136151 (E_RNA) where: Base-Base interactions energy: -966.503 where: short stacking energy: -474.144 Base-Backbone interact. energy: 3.061 local terms energy: -547.693504 where: bonds (distance) C4'-P energy: -131.967 bonds (distance) P-C4' energy: -120.252 flat angles C4'-P-C4' energy: -140.022 flat angles P-C4'-P energy: -68.017 tors. eta vs tors. theta energy: -87.436 Dist. restrs. and SS energy: -185.400 (S_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: 112 Temperature: 1.350000 Total energy: -1279.080072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1279.080072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1163.880072 (E_RNA) where: Base-Base interactions energy: -683.374 where: short stacking energy: -333.050 Base-Backbone interact. energy: -1.116 local terms energy: -479.389992 where: bonds (distance) C4'-P energy: -120.054 bonds (distance) P-C4' energy: -137.744 flat angles C4'-P-C4' energy: -117.473 flat angles P-C4'-P energy: -68.081 tors. eta vs tors. theta energy: -36.038 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: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -3178.228195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.228195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.028195 (E_RNA) where: Base-Base interactions energy: -2079.047 where: short stacking energy: -910.662 Base-Backbone interact. energy: -3.981 local terms energy: -908.000626 where: bonds (distance) C4'-P energy: -170.330 bonds (distance) P-C4' energy: -174.297 flat angles C4'-P-C4' energy: -190.178 flat angles P-C4'-P energy: -130.080 tors. eta vs tors. theta energy: -243.115 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -3045.328587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.328587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.728587 (E_RNA) where: Base-Base interactions energy: -2003.619 where: short stacking energy: -847.241 Base-Backbone interact. energy: -6.530 local terms energy: -860.579927 where: bonds (distance) C4'-P energy: -156.889 bonds (distance) P-C4' energy: -166.594 flat angles C4'-P-C4' energy: -184.808 flat angles P-C4'-P energy: -120.556 tors. eta vs tors. theta energy: -231.733 Dist. restrs. and SS energy: -174.600 (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: 113 Temperature: 1.000000 Total energy: -2972.145428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.145428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.345428 (E_RNA) where: Base-Base interactions energy: -1969.665 where: short stacking energy: -872.028 Base-Backbone interact. energy: -4.171 local terms energy: -834.508902 where: bonds (distance) C4'-P energy: -157.381 bonds (distance) P-C4' energy: -144.862 flat angles C4'-P-C4' energy: -175.610 flat angles P-C4'-P energy: -123.353 tors. eta vs tors. theta energy: -233.302 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2670.082848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.082848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.682848 (E_RNA) where: Base-Base interactions energy: -1726.528 where: short stacking energy: -753.722 Base-Backbone interact. energy: 6.748 local terms energy: -809.902646 where: bonds (distance) C4'-P energy: -167.693 bonds (distance) P-C4' energy: -155.872 flat angles C4'-P-C4' energy: -174.337 flat angles P-C4'-P energy: -104.604 tors. eta vs tors. theta energy: -207.397 Dist. restrs. and SS energy: -140.400 (S_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: 113 Temperature: 1.100000 Total energy: -2589.683808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.683808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.883808 (E_RNA) where: Base-Base interactions energy: -1690.553 where: short stacking energy: -710.461 Base-Backbone interact. energy: 6.314 local terms energy: -768.644461 where: bonds (distance) C4'-P energy: -139.964 bonds (distance) P-C4' energy: -138.329 flat angles C4'-P-C4' energy: -192.629 flat angles P-C4'-P energy: -106.484 tors. eta vs tors. theta energy: -191.239 Dist. restrs. and SS energy: -136.800 (S_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: 113 Temperature: 1.150000 Total energy: -2551.747245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.747245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.747245 (E_RNA) where: Base-Base interactions energy: -1703.929 where: short stacking energy: -762.823 Base-Backbone interact. energy: 1.143 local terms energy: -731.961524 where: bonds (distance) C4'-P energy: -135.906 bonds (distance) P-C4' energy: -132.849 flat angles C4'-P-C4' energy: -151.166 flat angles P-C4'-P energy: -96.094 tors. eta vs tors. theta energy: -215.947 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: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2372.445921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.445921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.445921 (E_RNA) where: Base-Base interactions energy: -1561.138 where: short stacking energy: -684.429 Base-Backbone interact. energy: 2.605 local terms energy: -633.912728 where: bonds (distance) C4'-P energy: -85.364 bonds (distance) P-C4' energy: -126.436 flat angles C4'-P-C4' energy: -148.716 flat angles P-C4'-P energy: -110.530 tors. eta vs tors. theta energy: -162.866 Dist. restrs. and SS energy: -180.000 (S_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: 113 Temperature: 1.250000 Total energy: -2172.773353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.773353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.573353 (E_RNA) where: Base-Base interactions energy: -1362.707 where: short stacking energy: -583.765 Base-Backbone interact. energy: -6.495 local terms energy: -625.371643 where: bonds (distance) C4'-P energy: -121.156 bonds (distance) P-C4' energy: -143.084 flat angles C4'-P-C4' energy: -140.722 flat angles P-C4'-P energy: -90.580 tors. eta vs tors. theta energy: -129.829 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1711.911020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.911020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.311020 (E_RNA) where: Base-Base interactions energy: -973.992 where: short stacking energy: -449.397 Base-Backbone interact. energy: -2.074 local terms energy: -561.245526 where: bonds (distance) C4'-P energy: -134.694 bonds (distance) P-C4' energy: -130.022 flat angles C4'-P-C4' energy: -143.597 flat angles P-C4'-P energy: -71.780 tors. eta vs tors. theta energy: -81.151 Dist. restrs. and SS energy: -174.600 (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: 113 Temperature: 1.350000 Total energy: -1333.945187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.945187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.545187 (E_RNA) where: Base-Base interactions energy: -705.967 where: short stacking energy: -350.909 Base-Backbone interact. energy: 0.916 local terms energy: -506.493466 where: bonds (distance) C4'-P energy: -128.339 bonds (distance) P-C4' energy: -125.578 flat angles C4'-P-C4' energy: -134.462 flat angles P-C4'-P energy: -82.449 tors. eta vs tors. theta energy: -35.666 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -3202.305312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.305312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.105312 (E_RNA) where: Base-Base interactions energy: -2129.349 where: short stacking energy: -893.237 Base-Backbone interact. energy: -2.752 local terms energy: -883.004185 where: bonds (distance) C4'-P energy: -157.841 bonds (distance) P-C4' energy: -161.569 flat angles C4'-P-C4' energy: -181.697 flat angles P-C4'-P energy: -130.461 tors. eta vs tors. theta energy: -251.435 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -3041.868387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.868387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.668387 (E_RNA) where: Base-Base interactions energy: -1979.143 where: short stacking energy: -838.633 Base-Backbone interact. energy: -3.388 local terms energy: -890.137650 where: bonds (distance) C4'-P energy: -160.809 bonds (distance) P-C4' energy: -166.697 flat angles C4'-P-C4' energy: -191.161 flat angles P-C4'-P energy: -137.392 tors. eta vs tors. theta energy: -234.080 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2959.668779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.668779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.068779 (E_RNA) where: Base-Base interactions energy: -1941.869 where: short stacking energy: -832.581 Base-Backbone interact. energy: 0.050 local terms energy: -852.249798 where: bonds (distance) C4'-P energy: -153.653 bonds (distance) P-C4' energy: -166.343 flat angles C4'-P-C4' energy: -177.029 flat angles P-C4'-P energy: -115.108 tors. eta vs tors. theta energy: -240.117 Dist. restrs. and SS energy: -165.600 (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: 114 Temperature: 1.050000 Total energy: -2662.456885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.456885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.456885 (E_RNA) where: Base-Base interactions energy: -1730.735 where: short stacking energy: -770.845 Base-Backbone interact. energy: -1.239 local terms energy: -786.482857 where: bonds (distance) C4'-P energy: -137.475 bonds (distance) P-C4' energy: -158.764 flat angles C4'-P-C4' energy: -167.805 flat angles P-C4'-P energy: -122.007 tors. eta vs tors. theta energy: -200.431 Dist. restrs. and SS energy: -144.000 (S_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: 114 Temperature: 1.100000 Total energy: -2585.753255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.753255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.553255 (E_RNA) where: Base-Base interactions energy: -1741.309 where: short stacking energy: -722.058 Base-Backbone interact. energy: -2.263 local terms energy: -708.981108 where: bonds (distance) C4'-P energy: -124.964 bonds (distance) P-C4' energy: -141.637 flat angles C4'-P-C4' energy: -152.470 flat angles P-C4'-P energy: -103.944 tors. eta vs tors. theta energy: -185.967 Dist. restrs. and SS energy: -133.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2544.298572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.298572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.898572 (E_RNA) where: Base-Base interactions energy: -1639.894 where: short stacking energy: -689.723 Base-Backbone interact. energy: 1.128 local terms energy: -783.132209 where: bonds (distance) C4'-P energy: -149.818 bonds (distance) P-C4' energy: -166.453 flat angles C4'-P-C4' energy: -169.182 flat angles P-C4'-P energy: -106.667 tors. eta vs tors. theta energy: -191.012 Dist. restrs. and SS energy: -122.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2318.684787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.684787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.284787 (E_RNA) where: Base-Base interactions energy: -1478.550 where: short stacking energy: -619.622 Base-Backbone interact. energy: 0.960 local terms energy: -664.694464 where: bonds (distance) C4'-P energy: -150.023 bonds (distance) P-C4' energy: -149.467 flat angles C4'-P-C4' energy: -144.775 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: -139.945 Dist. restrs. and SS energy: -176.400 (S_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: 114 Temperature: 1.250000 Total energy: -2223.593633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.593633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.993633 (E_RNA) where: Base-Base interactions energy: -1394.904 where: short stacking energy: -585.886 Base-Backbone interact. energy: -2.722 local terms energy: -642.368344 where: bonds (distance) C4'-P energy: -127.562 bonds (distance) P-C4' energy: -132.245 flat angles C4'-P-C4' energy: -158.312 flat angles P-C4'-P energy: -70.494 tors. eta vs tors. theta energy: -153.756 Dist. restrs. and SS energy: -183.600 (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: 114 Temperature: 1.300000 Total energy: -1624.377276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.377276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.777276 (E_RNA) where: Base-Base interactions energy: -882.038 where: short stacking energy: -382.756 Base-Backbone interact. energy: -2.202 local terms energy: -556.536348 where: bonds (distance) C4'-P energy: -143.261 bonds (distance) P-C4' energy: -134.719 flat angles C4'-P-C4' energy: -153.002 flat angles P-C4'-P energy: -76.022 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: -183.600 (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: 114 Temperature: 1.350000 Total energy: -1319.143588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.143588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.143588 (E_RNA) where: Base-Base interactions energy: -719.193 where: short stacking energy: -332.577 Base-Backbone interact. energy: -2.300 local terms energy: -480.650663 where: bonds (distance) C4'-P energy: -129.771 bonds (distance) P-C4' energy: -124.961 flat angles C4'-P-C4' energy: -119.763 flat angles P-C4'-P energy: -73.791 tors. eta vs tors. theta energy: -32.365 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: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -3174.049020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.049020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.649020 (E_RNA) where: Base-Base interactions energy: -2074.177 where: short stacking energy: -878.979 Base-Backbone interact. energy: -5.941 local terms energy: -908.531260 where: bonds (distance) C4'-P energy: -167.783 bonds (distance) P-C4' energy: -170.399 flat angles C4'-P-C4' energy: -183.088 flat angles P-C4'-P energy: -125.631 tors. eta vs tors. theta energy: -261.630 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -3062.469596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.469596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.269596 (E_RNA) where: Base-Base interactions energy: -2016.394 where: short stacking energy: -853.461 Base-Backbone interact. energy: -4.055 local terms energy: -863.820741 where: bonds (distance) C4'-P energy: -149.116 bonds (distance) P-C4' energy: -155.115 flat angles C4'-P-C4' energy: -193.139 flat angles P-C4'-P energy: -132.937 tors. eta vs tors. theta energy: -233.514 Dist. restrs. and SS energy: -178.200 (S_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: 115 Temperature: 1.000000 Total energy: -2976.563335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.563335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.963335 (E_RNA) where: Base-Base interactions energy: -1957.550 where: short stacking energy: -839.910 Base-Backbone interact. energy: 2.413 local terms energy: -855.827212 where: bonds (distance) C4'-P energy: -146.611 bonds (distance) P-C4' energy: -143.177 flat angles C4'-P-C4' energy: -183.872 flat angles P-C4'-P energy: -136.812 tors. eta vs tors. theta energy: -245.355 Dist. restrs. and SS energy: -165.600 (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: 115 Temperature: 1.050000 Total energy: -2684.380735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.380735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.380735 (E_RNA) where: Base-Base interactions energy: -1769.979 where: short stacking energy: -783.557 Base-Backbone interact. energy: -2.138 local terms energy: -768.263410 where: bonds (distance) C4'-P energy: -140.962 bonds (distance) P-C4' energy: -149.621 flat angles C4'-P-C4' energy: -170.861 flat angles P-C4'-P energy: -94.133 tors. eta vs tors. theta energy: -212.687 Dist. restrs. and SS energy: -144.000 (S_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: 115 Temperature: 1.100000 Total energy: -2575.454423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.454423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.654423 (E_RNA) where: Base-Base interactions energy: -1699.561 where: short stacking energy: -733.811 Base-Backbone interact. energy: 0.003 local terms energy: -739.096673 where: bonds (distance) C4'-P energy: -136.864 bonds (distance) P-C4' energy: -133.153 flat angles C4'-P-C4' energy: -184.482 flat angles P-C4'-P energy: -99.768 tors. eta vs tors. theta energy: -184.829 Dist. restrs. and SS energy: -136.800 (S_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: 115 Temperature: 1.150000 Total energy: -2555.287580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.287580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.687580 (E_RNA) where: Base-Base interactions energy: -1671.346 where: short stacking energy: -695.628 Base-Backbone interact. energy: -3.727 local terms energy: -759.614962 where: bonds (distance) C4'-P energy: -147.040 bonds (distance) P-C4' energy: -146.501 flat angles C4'-P-C4' energy: -174.407 flat angles P-C4'-P energy: -92.698 tors. eta vs tors. theta energy: -198.968 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2352.000926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.000926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.800926 (E_RNA) where: Base-Base interactions energy: -1503.875 where: short stacking energy: -638.345 Base-Backbone interact. energy: -3.303 local terms energy: -666.622667 where: bonds (distance) C4'-P energy: -141.701 bonds (distance) P-C4' energy: -131.861 flat angles C4'-P-C4' energy: -154.742 flat angles P-C4'-P energy: -92.452 tors. eta vs tors. theta energy: -145.866 Dist. restrs. and SS energy: -178.200 (S_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: 115 Temperature: 1.250000 Total energy: -2157.574630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.574630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.174630 (E_RNA) where: Base-Base interactions energy: -1333.978 where: short stacking energy: -567.564 Base-Backbone interact. energy: -4.544 local terms energy: -633.652952 where: bonds (distance) C4'-P energy: -123.848 bonds (distance) P-C4' energy: -136.700 flat angles C4'-P-C4' energy: -151.566 flat angles P-C4'-P energy: -91.212 tors. eta vs tors. theta energy: -130.327 Dist. restrs. and SS energy: -185.400 (S_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: -1651.613959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.613959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1473.413959 (E_RNA) where: Base-Base interactions energy: -906.915 where: short stacking energy: -419.010 Base-Backbone interact. energy: -1.771 local terms energy: -564.727955 where: bonds (distance) C4'-P energy: -123.368 bonds (distance) P-C4' energy: -144.351 flat angles C4'-P-C4' energy: -148.071 flat angles P-C4'-P energy: -88.695 tors. eta vs tors. theta energy: -60.242 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1345.507881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1345.507881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.707881 (E_RNA) where: Base-Base interactions energy: -729.607 where: short stacking energy: -343.775 Base-Backbone interact. energy: 13.646 local terms energy: -510.746731 where: bonds (distance) C4'-P energy: -138.150 bonds (distance) P-C4' energy: -140.326 flat angles C4'-P-C4' energy: -110.030 flat angles P-C4'-P energy: -71.419 tors. eta vs tors. theta energy: -50.822 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: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -3178.760351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.760351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.560351 (E_RNA) where: Base-Base interactions energy: -2113.679 where: short stacking energy: -880.070 Base-Backbone interact. energy: -2.933 local terms energy: -874.948629 where: bonds (distance) C4'-P energy: -159.931 bonds (distance) P-C4' energy: -169.349 flat angles C4'-P-C4' energy: -187.061 flat angles P-C4'-P energy: -112.373 tors. eta vs tors. theta energy: -246.234 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -3072.134838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.134838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.734838 (E_RNA) where: Base-Base interactions energy: -2024.939 where: short stacking energy: -868.666 Base-Backbone interact. energy: -0.882 local terms energy: -869.913895 where: bonds (distance) C4'-P energy: -162.603 bonds (distance) P-C4' energy: -169.742 flat angles C4'-P-C4' energy: -188.847 flat angles P-C4'-P energy: -116.068 tors. eta vs tors. theta energy: -232.654 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2982.171901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.171901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.171901 (E_RNA) where: Base-Base interactions energy: -1966.863 where: short stacking energy: -834.290 Base-Backbone interact. energy: -0.326 local terms energy: -852.983193 where: bonds (distance) C4'-P energy: -158.958 bonds (distance) P-C4' energy: -152.974 flat angles C4'-P-C4' energy: -171.162 flat angles P-C4'-P energy: -124.605 tors. eta vs tors. theta energy: -245.284 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2728.748714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.748714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.148714 (E_RNA) where: Base-Base interactions energy: -1799.242 where: short stacking energy: -799.991 Base-Backbone interact. energy: -4.665 local terms energy: -786.241326 where: bonds (distance) C4'-P energy: -129.928 bonds (distance) P-C4' energy: -151.368 flat angles C4'-P-C4' energy: -168.392 flat angles P-C4'-P energy: -121.039 tors. eta vs tors. theta energy: -215.514 Dist. restrs. and SS energy: -138.600 (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: 116 Temperature: 1.100000 Total energy: -2698.215461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.215461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.615461 (E_RNA) where: Base-Base interactions energy: -1778.078 where: short stacking energy: -782.601 Base-Backbone interact. energy: -5.274 local terms energy: -785.263793 where: bonds (distance) C4'-P energy: -136.832 bonds (distance) P-C4' energy: -145.053 flat angles C4'-P-C4' energy: -187.442 flat angles P-C4'-P energy: -109.947 tors. eta vs tors. theta energy: -205.991 Dist. restrs. and SS energy: -129.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2523.397387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.397387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.797387 (E_RNA) where: Base-Base interactions energy: -1668.247 where: short stacking energy: -715.912 Base-Backbone interact. energy: -3.399 local terms energy: -731.151965 where: bonds (distance) C4'-P energy: -150.219 bonds (distance) P-C4' energy: -125.953 flat angles C4'-P-C4' energy: -172.915 flat angles P-C4'-P energy: -101.297 tors. eta vs tors. theta energy: -180.769 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2420.908660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.908660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.908660 (E_RNA) where: Base-Base interactions energy: -1559.976 where: short stacking energy: -627.520 Base-Backbone interact. energy: -1.287 local terms energy: -688.645304 where: bonds (distance) C4'-P energy: -124.077 bonds (distance) P-C4' energy: -148.049 flat angles C4'-P-C4' energy: -152.970 flat angles P-C4'-P energy: -109.460 tors. eta vs tors. theta energy: -154.089 Dist. restrs. and SS energy: -171.000 (S_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: 116 Temperature: 1.250000 Total energy: -2156.729303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.729303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.929303 (E_RNA) where: Base-Base interactions energy: -1325.978 where: short stacking energy: -583.700 Base-Backbone interact. energy: 0.173 local terms energy: -649.124247 where: bonds (distance) C4'-P energy: -118.716 bonds (distance) P-C4' energy: -143.757 flat angles C4'-P-C4' energy: -153.085 flat angles P-C4'-P energy: -98.487 tors. eta vs tors. theta energy: -135.079 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1680.575193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.575193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.375193 (E_RNA) where: Base-Base interactions energy: -952.287 where: short stacking energy: -466.276 Base-Backbone interact. energy: -1.905 local terms energy: -548.183102 where: bonds (distance) C4'-P energy: -102.013 bonds (distance) P-C4' energy: -144.405 flat angles C4'-P-C4' energy: -144.867 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -68.989 Dist. restrs. and SS energy: -178.200 (S_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: 116 Temperature: 1.350000 Total energy: -1319.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1319.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1202.308431 (E_RNA) where: Base-Base interactions energy: -722.951 where: short stacking energy: -354.068 Base-Backbone interact. energy: 4.345 local terms energy: -483.702820 where: bonds (distance) C4'-P energy: -102.768 bonds (distance) P-C4' energy: -159.575 flat angles C4'-P-C4' energy: -107.676 flat angles P-C4'-P energy: -74.877 tors. eta vs tors. theta energy: -38.807 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -3177.190881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.190881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.990881 (E_RNA) where: Base-Base interactions energy: -2095.180 where: short stacking energy: -856.238 Base-Backbone interact. energy: -0.596 local terms energy: -894.215286 where: bonds (distance) C4'-P energy: -152.515 bonds (distance) P-C4' energy: -171.991 flat angles C4'-P-C4' energy: -204.377 flat angles P-C4'-P energy: -113.411 tors. eta vs tors. theta energy: -251.921 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -3049.615618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.215618 (E_RNA) where: Base-Base interactions energy: -2017.141 where: short stacking energy: -862.545 Base-Backbone interact. energy: -6.637 local terms energy: -849.437482 where: bonds (distance) C4'-P energy: -140.327 bonds (distance) P-C4' energy: -158.980 flat angles C4'-P-C4' energy: -191.101 flat angles P-C4'-P energy: -126.395 tors. eta vs tors. theta energy: -232.634 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2971.588223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.588223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.988223 (E_RNA) where: Base-Base interactions energy: -1937.720 where: short stacking energy: -824.023 Base-Backbone interact. energy: -5.285 local terms energy: -862.983091 where: bonds (distance) C4'-P energy: -143.132 bonds (distance) P-C4' energy: -169.381 flat angles C4'-P-C4' energy: -178.338 flat angles P-C4'-P energy: -132.534 tors. eta vs tors. theta energy: -239.599 Dist. restrs. and SS energy: -165.600 (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: 117 Temperature: 1.050000 Total energy: -2750.337145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.337145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.737145 (E_RNA) where: Base-Base interactions energy: -1818.454 where: short stacking energy: -789.876 Base-Backbone interact. energy: -2.362 local terms energy: -790.921309 where: bonds (distance) C4'-P energy: -150.098 bonds (distance) P-C4' energy: -144.752 flat angles C4'-P-C4' energy: -182.923 flat angles P-C4'-P energy: -86.364 tors. eta vs tors. theta energy: -226.784 Dist. restrs. and SS energy: -138.600 (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: 117 Temperature: 1.100000 Total energy: -2644.972782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.972782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.172782 (E_RNA) where: Base-Base interactions energy: -1760.569 where: short stacking energy: -744.247 Base-Backbone interact. energy: -1.151 local terms energy: -746.452963 where: bonds (distance) C4'-P energy: -121.394 bonds (distance) P-C4' energy: -152.108 flat angles C4'-P-C4' energy: -167.345 flat angles P-C4'-P energy: -102.832 tors. eta vs tors. theta energy: -202.773 Dist. restrs. and SS energy: -136.800 (S_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: 117 Temperature: 1.150000 Total energy: -2514.497978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.497978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.897978 (E_RNA) where: Base-Base interactions energy: -1683.536 where: short stacking energy: -710.348 Base-Backbone interact. energy: -2.490 local terms energy: -707.872330 where: bonds (distance) C4'-P energy: -134.908 bonds (distance) P-C4' energy: -134.438 flat angles C4'-P-C4' energy: -162.221 flat angles P-C4'-P energy: -99.219 tors. eta vs tors. theta energy: -177.086 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2399.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.254974 (E_RNA) where: Base-Base interactions energy: -1576.055 where: short stacking energy: -662.886 Base-Backbone interact. energy: -1.700 local terms energy: -647.499763 where: bonds (distance) C4'-P energy: -130.521 bonds (distance) P-C4' energy: -143.613 flat angles C4'-P-C4' energy: -121.074 flat angles P-C4'-P energy: -96.970 tors. eta vs tors. theta energy: -155.322 Dist. restrs. and SS energy: -174.600 (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: 117 Temperature: 1.250000 Total energy: -2140.432851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.432851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.032851 (E_RNA) where: Base-Base interactions energy: -1320.757 where: short stacking energy: -559.487 Base-Backbone interact. energy: 7.164 local terms energy: -641.440607 where: bonds (distance) C4'-P energy: -134.892 bonds (distance) P-C4' energy: -144.978 flat angles C4'-P-C4' energy: -159.561 flat angles P-C4'-P energy: -94.443 tors. eta vs tors. theta energy: -107.565 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1647.438187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.438187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.838187 (E_RNA) where: Base-Base interactions energy: -914.797 where: short stacking energy: -426.862 Base-Backbone interact. energy: -2.295 local terms energy: -546.746091 where: bonds (distance) C4'-P energy: -140.223 bonds (distance) P-C4' energy: -121.693 flat angles C4'-P-C4' energy: -120.733 flat angles P-C4'-P energy: -90.969 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: -183.600 (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: 117 Temperature: 1.350000 Total energy: -1122.473175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.473175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.473175 (E_RNA) where: Base-Base interactions energy: -556.579 where: short stacking energy: -311.676 Base-Backbone interact. energy: 23.759 local terms energy: -472.653122 where: bonds (distance) C4'-P energy: -110.978 bonds (distance) P-C4' energy: -150.729 flat angles C4'-P-C4' energy: -144.713 flat angles P-C4'-P energy: -58.379 tors. eta vs tors. theta energy: -7.854 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: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -3187.530470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3187.530470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.330470 (E_RNA) where: Base-Base interactions energy: -2091.954 where: short stacking energy: -863.360 Base-Backbone interact. energy: -6.147 local terms energy: -902.229330 where: bonds (distance) C4'-P energy: -174.920 bonds (distance) P-C4' energy: -172.345 flat angles C4'-P-C4' energy: -188.175 flat angles P-C4'-P energy: -121.983 tors. eta vs tors. theta energy: -244.807 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -3045.634019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.634019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.834019 (E_RNA) where: Base-Base interactions energy: -2023.020 where: short stacking energy: -860.643 Base-Backbone interact. energy: -3.942 local terms energy: -845.871728 where: bonds (distance) C4'-P energy: -148.185 bonds (distance) P-C4' energy: -154.399 flat angles C4'-P-C4' energy: -189.362 flat angles P-C4'-P energy: -127.231 tors. eta vs tors. theta energy: -226.695 Dist. restrs. and SS energy: -172.800 (S_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: 118 Temperature: 1.000000 Total energy: -2963.451348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.451348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.251348 (E_RNA) where: Base-Base interactions energy: -1966.932 where: short stacking energy: -857.189 Base-Backbone interact. energy: -2.325 local terms energy: -833.995138 where: bonds (distance) C4'-P energy: -143.144 bonds (distance) P-C4' energy: -149.110 flat angles C4'-P-C4' energy: -178.408 flat angles P-C4'-P energy: -118.528 tors. eta vs tors. theta energy: -244.806 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2694.139851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.139851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.139851 (E_RNA) where: Base-Base interactions energy: -1768.712 where: short stacking energy: -752.355 Base-Backbone interact. energy: -0.714 local terms energy: -780.714069 where: bonds (distance) C4'-P energy: -129.724 bonds (distance) P-C4' energy: -169.304 flat angles C4'-P-C4' energy: -163.241 flat angles P-C4'-P energy: -118.665 tors. eta vs tors. theta energy: -199.781 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2659.681720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.681720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.481720 (E_RNA) where: Base-Base interactions energy: -1733.177 where: short stacking energy: -727.650 Base-Backbone interact. energy: -4.765 local terms energy: -788.539158 where: bonds (distance) C4'-P energy: -149.394 bonds (distance) P-C4' energy: -140.313 flat angles C4'-P-C4' energy: -171.590 flat angles P-C4'-P energy: -125.225 tors. eta vs tors. theta energy: -202.017 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: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2496.263708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.263708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.463708 (E_RNA) where: Base-Base interactions energy: -1646.420 where: short stacking energy: -714.629 Base-Backbone interact. energy: -1.479 local terms energy: -729.565163 where: bonds (distance) C4'-P energy: -131.348 bonds (distance) P-C4' energy: -143.207 flat angles C4'-P-C4' energy: -174.374 flat angles P-C4'-P energy: -102.128 tors. eta vs tors. theta energy: -178.508 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: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2447.095382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.095382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.695382 (E_RNA) where: Base-Base interactions energy: -1574.201 where: short stacking energy: -663.227 Base-Backbone interact. energy: -0.955 local terms energy: -695.539869 where: bonds (distance) C4'-P energy: -119.171 bonds (distance) P-C4' energy: -162.521 flat angles C4'-P-C4' energy: -144.793 flat angles P-C4'-P energy: -107.422 tors. eta vs tors. theta energy: -161.633 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2216.189234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.189234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.389234 (E_RNA) where: Base-Base interactions energy: -1387.861 where: short stacking energy: -585.776 Base-Backbone interact. energy: 3.817 local terms energy: -650.345468 where: bonds (distance) C4'-P energy: -134.577 bonds (distance) P-C4' energy: -135.378 flat angles C4'-P-C4' energy: -150.844 flat angles P-C4'-P energy: -83.730 tors. eta vs tors. theta energy: -145.818 Dist. restrs. and SS energy: -181.800 (S_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: -1664.132168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.132168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.532168 (E_RNA) where: Base-Base interactions energy: -960.050 where: short stacking energy: -430.356 Base-Backbone interact. energy: -4.345 local terms energy: -516.137034 where: bonds (distance) C4'-P energy: -119.916 bonds (distance) P-C4' energy: -148.819 flat angles C4'-P-C4' energy: -127.867 flat angles P-C4'-P energy: -66.924 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: -183.600 (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: 118 Temperature: 1.350000 Total energy: -1138.785941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.785941 (E_RNA) where: Base-Base interactions energy: -576.906 where: short stacking energy: -315.172 Base-Backbone interact. energy: 1.266 local terms energy: -446.145738 where: bonds (distance) C4'-P energy: -108.420 bonds (distance) P-C4' energy: -134.586 flat angles C4'-P-C4' energy: -127.514 flat angles P-C4'-P energy: -58.401 tors. eta vs tors. theta energy: -17.224 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -3231.642056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.642056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.042056 (E_RNA) where: Base-Base interactions energy: -2137.081 where: short stacking energy: -891.574 Base-Backbone interact. energy: -2.061 local terms energy: -908.900294 where: bonds (distance) C4'-P energy: -160.308 bonds (distance) P-C4' energy: -175.489 flat angles C4'-P-C4' energy: -199.373 flat angles P-C4'-P energy: -135.238 tors. eta vs tors. theta energy: -238.493 Dist. restrs. and SS energy: -183.600 (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: 119 Temperature: 0.950000 Total energy: -3078.429579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.429579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.829579 (E_RNA) where: Base-Base interactions energy: -2021.738 where: short stacking energy: -868.920 Base-Backbone interact. energy: -10.857 local terms energy: -871.234732 where: bonds (distance) C4'-P energy: -170.914 bonds (distance) P-C4' energy: -146.268 flat angles C4'-P-C4' energy: -185.731 flat angles P-C4'-P energy: -125.476 tors. eta vs tors. theta energy: -242.846 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -2971.721622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.721622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.121622 (E_RNA) where: Base-Base interactions energy: -1923.770 where: short stacking energy: -837.324 Base-Backbone interact. energy: -2.063 local terms energy: -880.288284 where: bonds (distance) C4'-P energy: -162.807 bonds (distance) P-C4' energy: -154.066 flat angles C4'-P-C4' energy: -182.401 flat angles P-C4'-P energy: -135.638 tors. eta vs tors. theta energy: -245.377 Dist. restrs. and SS energy: -165.600 (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: 119 Temperature: 1.050000 Total energy: -2697.172882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.172882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.372882 (E_RNA) where: Base-Base interactions energy: -1746.491 where: short stacking energy: -745.086 Base-Backbone interact. energy: 0.110 local terms energy: -813.992065 where: bonds (distance) C4'-P energy: -165.326 bonds (distance) P-C4' energy: -150.615 flat angles C4'-P-C4' energy: -182.356 flat angles P-C4'-P energy: -109.458 tors. eta vs tors. theta energy: -206.237 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2608.159831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.159831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.959831 (E_RNA) where: Base-Base interactions energy: -1737.741 where: short stacking energy: -728.228 Base-Backbone interact. energy: -0.039 local terms energy: -728.180098 where: bonds (distance) C4'-P energy: -131.038 bonds (distance) P-C4' energy: -121.998 flat angles C4'-P-C4' energy: -155.684 flat angles P-C4'-P energy: -117.651 tors. eta vs tors. theta energy: -201.809 Dist. restrs. and SS energy: -142.200 (S_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: 119 Temperature: 1.150000 Total energy: -2445.370812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.370812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.570812 (E_RNA) where: Base-Base interactions energy: -1582.328 where: short stacking energy: -647.688 Base-Backbone interact. energy: 0.292 local terms energy: -681.535112 where: bonds (distance) C4'-P energy: -142.433 bonds (distance) P-C4' energy: -145.850 flat angles C4'-P-C4' energy: -163.935 flat angles P-C4'-P energy: -86.095 tors. eta vs tors. theta energy: -143.222 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2428.749360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.749360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.749360 (E_RNA) where: Base-Base interactions energy: -1585.418 where: short stacking energy: -673.808 Base-Backbone interact. energy: 0.289 local terms energy: -726.620535 where: bonds (distance) C4'-P energy: -141.548 bonds (distance) P-C4' energy: -144.860 flat angles C4'-P-C4' energy: -143.771 flat angles P-C4'-P energy: -112.742 tors. eta vs tors. theta energy: -183.700 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: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2231.854097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.854097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.654097 (E_RNA) where: Base-Base interactions energy: -1386.171 where: short stacking energy: -590.039 Base-Backbone interact. energy: -3.820 local terms energy: -663.662245 where: bonds (distance) C4'-P energy: -134.984 bonds (distance) P-C4' energy: -139.328 flat angles C4'-P-C4' energy: -151.308 flat angles P-C4'-P energy: -93.067 tors. eta vs tors. theta energy: -144.976 Dist. restrs. and SS energy: -178.200 (S_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: 119 Temperature: 1.300000 Total energy: -1676.171760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.171760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1497.971760 (E_RNA) where: Base-Base interactions energy: -946.424 where: short stacking energy: -419.180 Base-Backbone interact. energy: -3.946 local terms energy: -547.602502 where: bonds (distance) C4'-P energy: -132.393 bonds (distance) P-C4' energy: -147.044 flat angles C4'-P-C4' energy: -118.855 flat angles P-C4'-P energy: -89.290 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1185.841528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1185.841528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.841528 (E_RNA) where: Base-Base interactions energy: -603.844 where: short stacking energy: -306.274 Base-Backbone interact. energy: 7.193 local terms energy: -472.190205 where: bonds (distance) C4'-P energy: -129.328 bonds (distance) P-C4' energy: -128.396 flat angles C4'-P-C4' energy: -135.422 flat angles P-C4'-P energy: -74.726 tors. eta vs tors. theta energy: -4.318 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: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -3218.398213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.398213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3034.798213 (E_RNA) where: Base-Base interactions energy: -2129.038 where: short stacking energy: -887.893 Base-Backbone interact. energy: -4.045 local terms energy: -901.714910 where: bonds (distance) C4'-P energy: -157.561 bonds (distance) P-C4' energy: -177.230 flat angles C4'-P-C4' energy: -193.132 flat angles P-C4'-P energy: -129.253 tors. eta vs tors. theta energy: -244.540 Dist. restrs. and SS energy: -183.600 (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: 120 Temperature: 0.950000 Total energy: -3051.475781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.475781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.675781 (E_RNA) where: Base-Base interactions energy: -2019.661 where: short stacking energy: -862.250 Base-Backbone interact. energy: -5.439 local terms energy: -853.575073 where: bonds (distance) C4'-P energy: -153.708 bonds (distance) P-C4' energy: -153.329 flat angles C4'-P-C4' energy: -183.855 flat angles P-C4'-P energy: -131.214 tors. eta vs tors. theta energy: -231.468 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2991.872660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.872660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.872660 (E_RNA) where: Base-Base interactions energy: -1952.800 where: short stacking energy: -855.854 Base-Backbone interact. energy: -2.194 local terms energy: -874.878610 where: bonds (distance) C4'-P energy: -163.304 bonds (distance) P-C4' energy: -148.445 flat angles C4'-P-C4' energy: -194.035 flat angles P-C4'-P energy: -124.487 tors. eta vs tors. theta energy: -244.608 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2709.122530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.122530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.922530 (E_RNA) where: Base-Base interactions energy: -1785.503 where: short stacking energy: -777.298 Base-Backbone interact. energy: 0.462 local terms energy: -790.882224 where: bonds (distance) C4'-P energy: -163.748 bonds (distance) P-C4' energy: -156.118 flat angles C4'-P-C4' energy: -153.044 flat angles P-C4'-P energy: -115.806 tors. eta vs tors. theta energy: -202.165 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: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2534.726474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.726474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.326474 (E_RNA) where: Base-Base interactions energy: -1643.868 where: short stacking energy: -685.566 Base-Backbone interact. energy: -3.945 local terms energy: -746.512941 where: bonds (distance) C4'-P energy: -127.645 bonds (distance) P-C4' energy: -146.669 flat angles C4'-P-C4' energy: -161.853 flat angles P-C4'-P energy: -115.439 tors. eta vs tors. theta energy: -194.907 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2482.760073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.760073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.960073 (E_RNA) where: Base-Base interactions energy: -1599.770 where: short stacking energy: -676.283 Base-Backbone interact. energy: 2.107 local terms energy: -712.297908 where: bonds (distance) C4'-P energy: -131.758 bonds (distance) P-C4' energy: -146.485 flat angles C4'-P-C4' energy: -168.270 flat angles P-C4'-P energy: -94.007 tors. eta vs tors. theta energy: -171.778 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2537.551775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.551775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.751775 (E_RNA) where: Base-Base interactions energy: -1653.387 where: short stacking energy: -692.416 Base-Backbone interact. energy: 0.981 local terms energy: -766.346009 where: bonds (distance) C4'-P energy: -153.833 bonds (distance) P-C4' energy: -133.167 flat angles C4'-P-C4' energy: -145.704 flat angles P-C4'-P energy: -133.704 tors. eta vs tors. theta energy: -199.938 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: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2197.510156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.510156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.710156 (E_RNA) where: Base-Base interactions energy: -1369.620 where: short stacking energy: -612.857 Base-Backbone interact. energy: -4.720 local terms energy: -641.370473 where: bonds (distance) C4'-P energy: -151.090 bonds (distance) P-C4' energy: -125.205 flat angles C4'-P-C4' energy: -141.324 flat angles P-C4'-P energy: -84.371 tors. eta vs tors. theta energy: -139.380 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1720.768953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.768953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.968953 (E_RNA) where: Base-Base interactions energy: -954.971 where: short stacking energy: -443.744 Base-Backbone interact. energy: 1.466 local terms energy: -585.463801 where: bonds (distance) C4'-P energy: -155.381 bonds (distance) P-C4' energy: -132.148 flat angles C4'-P-C4' energy: -138.363 flat angles P-C4'-P energy: -98.037 tors. eta vs tors. theta energy: -61.536 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1128.709139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.709139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.709139 (E_RNA) where: Base-Base interactions energy: -509.143 where: short stacking energy: -288.737 Base-Backbone interact. energy: 1.397 local terms energy: -503.963390 where: bonds (distance) C4'-P energy: -143.113 bonds (distance) P-C4' energy: -137.103 flat angles C4'-P-C4' energy: -132.261 flat angles P-C4'-P energy: -76.205 tors. eta vs tors. theta energy: -15.281 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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -3246.654472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3246.654472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.854472 (E_RNA) where: Base-Base interactions energy: -2160.833 where: short stacking energy: -902.183 Base-Backbone interact. energy: -5.067 local terms energy: -898.954841 where: bonds (distance) C4'-P energy: -169.150 bonds (distance) P-C4' energy: -173.238 flat angles C4'-P-C4' energy: -190.369 flat angles P-C4'-P energy: -125.904 tors. eta vs tors. theta energy: -240.294 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -3057.412260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.412260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.612260 (E_RNA) where: Base-Base interactions energy: -1994.937 where: short stacking energy: -907.319 Base-Backbone interact. energy: -2.944 local terms energy: -895.730836 where: bonds (distance) C4'-P energy: -160.871 bonds (distance) P-C4' energy: -166.473 flat angles C4'-P-C4' energy: -192.232 flat angles P-C4'-P energy: -118.796 tors. eta vs tors. theta energy: -257.359 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2987.715324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.715324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.515324 (E_RNA) where: Base-Base interactions energy: -1955.656 where: short stacking energy: -850.172 Base-Backbone interact. energy: -4.867 local terms energy: -848.992847 where: bonds (distance) C4'-P energy: -143.411 bonds (distance) P-C4' energy: -166.984 flat angles C4'-P-C4' energy: -187.759 flat angles P-C4'-P energy: -115.276 tors. eta vs tors. theta energy: -235.563 Dist. restrs. and SS energy: -178.200 (S_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: 121 Temperature: 1.050000 Total energy: -2731.324384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.324384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.124384 (E_RNA) where: Base-Base interactions energy: -1835.905 where: short stacking energy: -768.770 Base-Backbone interact. energy: 5.203 local terms energy: -767.422238 where: bonds (distance) C4'-P energy: -137.341 bonds (distance) P-C4' energy: -146.155 flat angles C4'-P-C4' energy: -165.978 flat angles P-C4'-P energy: -117.175 tors. eta vs tors. theta energy: -200.773 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: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2540.499469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.499469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.299469 (E_RNA) where: Base-Base interactions energy: -1654.546 where: short stacking energy: -701.884 Base-Backbone interact. energy: 3.534 local terms energy: -747.287812 where: bonds (distance) C4'-P energy: -128.447 bonds (distance) P-C4' energy: -148.648 flat angles C4'-P-C4' energy: -164.697 flat angles P-C4'-P energy: -119.216 tors. eta vs tors. theta energy: -186.280 Dist. restrs. and SS energy: -142.200 (S_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: 121 Temperature: 1.150000 Total energy: -2590.123834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.123834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.523834 (E_RNA) where: Base-Base interactions energy: -1713.484 where: short stacking energy: -704.177 Base-Backbone interact. energy: -4.238 local terms energy: -751.801100 where: bonds (distance) C4'-P energy: -133.411 bonds (distance) P-C4' energy: -152.012 flat angles C4'-P-C4' energy: -160.724 flat angles P-C4'-P energy: -94.849 tors. eta vs tors. theta energy: -210.805 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2438.799321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.799321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.199321 (E_RNA) where: Base-Base interactions energy: -1599.894 where: short stacking energy: -655.608 Base-Backbone interact. energy: -0.759 local terms energy: -663.546318 where: bonds (distance) C4'-P energy: -133.388 bonds (distance) P-C4' energy: -153.781 flat angles C4'-P-C4' energy: -137.164 flat angles P-C4'-P energy: -80.407 tors. eta vs tors. theta energy: -158.806 Dist. restrs. and SS energy: -174.600 (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: 121 Temperature: 1.250000 Total energy: -2148.650512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.650512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.850512 (E_RNA) where: Base-Base interactions energy: -1358.923 where: short stacking energy: -601.722 Base-Backbone interact. energy: 1.123 local terms energy: -609.050385 where: bonds (distance) C4'-P energy: -110.553 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -143.216 flat angles P-C4'-P energy: -94.121 tors. eta vs tors. theta energy: -132.368 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1706.165500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.165500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.565500 (E_RNA) where: Base-Base interactions energy: -973.246 where: short stacking energy: -412.638 Base-Backbone interact. energy: -0.582 local terms energy: -548.737864 where: bonds (distance) C4'-P energy: -122.419 bonds (distance) P-C4' energy: -126.861 flat angles C4'-P-C4' energy: -138.678 flat angles P-C4'-P energy: -85.058 tors. eta vs tors. theta energy: -75.722 Dist. restrs. and SS energy: -183.600 (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: 121 Temperature: 1.350000 Total energy: -1097.009037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.009037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.809037 (E_RNA) where: Base-Base interactions energy: -513.002 where: short stacking energy: -283.439 Base-Backbone interact. energy: -3.842 local terms energy: -464.964893 where: bonds (distance) C4'-P energy: -128.019 bonds (distance) P-C4' energy: -140.563 flat angles C4'-P-C4' energy: -112.025 flat angles P-C4'-P energy: -84.392 tors. eta vs tors. theta energy: 0.033 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: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -3245.293030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3245.293030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.093030 (E_RNA) where: Base-Base interactions energy: -2176.442 where: short stacking energy: -904.231 Base-Backbone interact. energy: -1.590 local terms energy: -880.060927 where: bonds (distance) C4'-P energy: -162.337 bonds (distance) P-C4' energy: -175.147 flat angles C4'-P-C4' energy: -181.402 flat angles P-C4'-P energy: -113.520 tors. eta vs tors. theta energy: -247.655 Dist. restrs. and SS energy: -187.200 (S_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: 122 Temperature: 0.950000 Total energy: -3056.855085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.855085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.855085 (E_RNA) where: Base-Base interactions energy: -2002.699 where: short stacking energy: -886.105 Base-Backbone interact. energy: -4.266 local terms energy: -887.889984 where: bonds (distance) C4'-P energy: -160.037 bonds (distance) P-C4' energy: -176.451 flat angles C4'-P-C4' energy: -183.990 flat angles P-C4'-P energy: -113.475 tors. eta vs tors. theta energy: -253.937 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2935.133622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.133622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.133622 (E_RNA) where: Base-Base interactions energy: -1918.898 where: short stacking energy: -808.916 Base-Backbone interact. energy: -1.081 local terms energy: -835.154544 where: bonds (distance) C4'-P energy: -151.859 bonds (distance) P-C4' energy: -153.613 flat angles C4'-P-C4' energy: -180.559 flat angles P-C4'-P energy: -129.347 tors. eta vs tors. theta energy: -219.776 Dist. restrs. and SS energy: -180.000 (S_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: 122 Temperature: 1.050000 Total energy: -2759.684735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.684735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.884735 (E_RNA) where: Base-Base interactions energy: -1844.030 where: short stacking energy: -759.076 Base-Backbone interact. energy: 5.489 local terms energy: -784.343833 where: bonds (distance) C4'-P energy: -148.427 bonds (distance) P-C4' energy: -143.357 flat angles C4'-P-C4' energy: -182.953 flat angles P-C4'-P energy: -120.500 tors. eta vs tors. theta energy: -189.107 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2597.449230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.449230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.049230 (E_RNA) where: Base-Base interactions energy: -1688.509 where: short stacking energy: -738.813 Base-Backbone interact. energy: -3.782 local terms energy: -764.758766 where: bonds (distance) C4'-P energy: -135.654 bonds (distance) P-C4' energy: -149.425 flat angles C4'-P-C4' energy: -170.887 flat angles P-C4'-P energy: -106.952 tors. eta vs tors. theta energy: -201.841 Dist. restrs. and SS energy: -140.400 (S_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: 122 Temperature: 1.150000 Total energy: -2604.960394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.960394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.760394 (E_RNA) where: Base-Base interactions energy: -1716.709 where: short stacking energy: -728.801 Base-Backbone interact. energy: -1.506 local terms energy: -753.545481 where: bonds (distance) C4'-P energy: -155.131 bonds (distance) P-C4' energy: -144.146 flat angles C4'-P-C4' energy: -142.262 flat angles P-C4'-P energy: -106.147 tors. eta vs tors. theta energy: -205.860 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2392.962486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.962486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.362486 (E_RNA) where: Base-Base interactions energy: -1502.516 where: short stacking energy: -662.883 Base-Backbone interact. energy: 0.452 local terms energy: -716.299152 where: bonds (distance) C4'-P energy: -126.402 bonds (distance) P-C4' energy: -143.346 flat angles C4'-P-C4' energy: -153.056 flat angles P-C4'-P energy: -127.426 tors. eta vs tors. theta energy: -166.068 Dist. restrs. and SS energy: -174.600 (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: 122 Temperature: 1.250000 Total energy: -2220.293382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.893382 (E_RNA) where: Base-Base interactions energy: -1411.057 where: short stacking energy: -600.160 Base-Backbone interact. energy: -3.125 local terms energy: -620.711418 where: bonds (distance) C4'-P energy: -137.988 bonds (distance) P-C4' energy: -120.151 flat angles C4'-P-C4' energy: -140.508 flat angles P-C4'-P energy: -94.997 tors. eta vs tors. theta energy: -127.068 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1725.465067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.465067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.265067 (E_RNA) where: Base-Base interactions energy: -956.679 where: short stacking energy: -436.541 Base-Backbone interact. energy: -3.339 local terms energy: -578.247100 where: bonds (distance) C4'-P energy: -139.044 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -139.298 flat angles P-C4'-P energy: -75.808 tors. eta vs tors. theta energy: -79.720 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1142.437130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.437130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.837130 (E_RNA) where: Base-Base interactions energy: -567.076 where: short stacking energy: -297.742 Base-Backbone interact. energy: -0.180 local terms energy: -454.581276 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -130.164 flat angles C4'-P-C4' energy: -131.988 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -3218.289558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.289558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.489558 (E_RNA) where: Base-Base interactions energy: -2137.594 where: short stacking energy: -898.870 Base-Backbone interact. energy: -2.870 local terms energy: -896.026229 where: bonds (distance) C4'-P energy: -150.454 bonds (distance) P-C4' energy: -156.524 flat angles C4'-P-C4' energy: -196.343 flat angles P-C4'-P energy: -135.683 tors. eta vs tors. theta energy: -257.022 Dist. restrs. and SS energy: -181.800 (S_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: -3045.908141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.908141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.108141 (E_RNA) where: Base-Base interactions energy: -2012.854 where: short stacking energy: -841.750 Base-Backbone interact. energy: -6.542 local terms energy: -862.711879 where: bonds (distance) C4'-P energy: -162.480 bonds (distance) P-C4' energy: -147.451 flat angles C4'-P-C4' energy: -188.327 flat angles P-C4'-P energy: -115.326 tors. eta vs tors. theta energy: -249.128 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2920.246176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.246176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.046176 (E_RNA) where: Base-Base interactions energy: -1883.736 where: short stacking energy: -820.568 Base-Backbone interact. energy: -3.799 local terms energy: -854.510965 where: bonds (distance) C4'-P energy: -166.784 bonds (distance) P-C4' energy: -166.174 flat angles C4'-P-C4' energy: -169.394 flat angles P-C4'-P energy: -127.642 tors. eta vs tors. theta energy: -224.517 Dist. restrs. and SS energy: -178.200 (S_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: 123 Temperature: 1.050000 Total energy: -2786.980654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.980654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.980654 (E_RNA) where: Base-Base interactions energy: -1841.673 where: short stacking energy: -774.970 Base-Backbone interact. energy: 0.101 local terms energy: -810.408447 where: bonds (distance) C4'-P energy: -152.868 bonds (distance) P-C4' energy: -160.318 flat angles C4'-P-C4' energy: -170.588 flat angles P-C4'-P energy: -110.287 tors. eta vs tors. theta energy: -216.347 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2624.156638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.156638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.956638 (E_RNA) where: Base-Base interactions energy: -1710.586 where: short stacking energy: -751.233 Base-Backbone interact. energy: -4.282 local terms energy: -767.088594 where: bonds (distance) C4'-P energy: -138.319 bonds (distance) P-C4' energy: -147.300 flat angles C4'-P-C4' energy: -175.768 flat angles P-C4'-P energy: -115.230 tors. eta vs tors. theta energy: -190.473 Dist. restrs. and SS energy: -142.200 (S_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: 123 Temperature: 1.150000 Total energy: -2688.638225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.638225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.038225 (E_RNA) where: Base-Base interactions energy: -1766.878 where: short stacking energy: -763.283 Base-Backbone interact. energy: -4.883 local terms energy: -769.278021 where: bonds (distance) C4'-P energy: -144.452 bonds (distance) P-C4' energy: -132.940 flat angles C4'-P-C4' energy: -170.514 flat angles P-C4'-P energy: -101.585 tors. eta vs tors. theta energy: -219.788 Dist. restrs. and SS energy: -147.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2378.420477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.420477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.020477 (E_RNA) where: Base-Base interactions energy: -1507.162 where: short stacking energy: -625.103 Base-Backbone interact. energy: -1.931 local terms energy: -692.927794 where: bonds (distance) C4'-P energy: -124.776 bonds (distance) P-C4' energy: -145.898 flat angles C4'-P-C4' energy: -164.972 flat angles P-C4'-P energy: -98.155 tors. eta vs tors. theta energy: -159.128 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2194.662428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.662428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.862428 (E_RNA) where: Base-Base interactions energy: -1384.197 where: short stacking energy: -583.673 Base-Backbone interact. energy: 2.274 local terms energy: -630.939712 where: bonds (distance) C4'-P energy: -126.614 bonds (distance) P-C4' energy: -125.669 flat angles C4'-P-C4' energy: -147.114 flat angles P-C4'-P energy: -104.438 tors. eta vs tors. theta energy: -127.105 Dist. restrs. and SS energy: -181.800 (S_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: 123 Temperature: 1.300000 Total energy: -1763.497174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.497174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.697174 (E_RNA) where: Base-Base interactions energy: -1033.078 where: short stacking energy: -473.773 Base-Backbone interact. energy: 6.306 local terms energy: -554.924519 where: bonds (distance) C4'-P energy: -140.495 bonds (distance) P-C4' energy: -127.767 flat angles C4'-P-C4' energy: -134.290 flat angles P-C4'-P energy: -77.390 tors. eta vs tors. theta energy: -74.984 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1156.837682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.837682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.437682 (E_RNA) where: Base-Base interactions energy: -586.888 where: short stacking energy: -319.396 Base-Backbone interact. energy: -0.184 local terms energy: -447.365087 where: bonds (distance) C4'-P energy: -129.212 bonds (distance) P-C4' energy: -129.679 flat angles C4'-P-C4' energy: -92.779 flat angles P-C4'-P energy: -76.213 tors. eta vs tors. theta energy: -19.482 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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -3236.806347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.806347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.606347 (E_RNA) where: Base-Base interactions energy: -2141.925 where: short stacking energy: -930.947 Base-Backbone interact. energy: 2.595 local terms energy: -910.275966 where: bonds (distance) C4'-P energy: -167.902 bonds (distance) P-C4' energy: -160.401 flat angles C4'-P-C4' energy: -199.111 flat angles P-C4'-P energy: -121.816 tors. eta vs tors. theta energy: -261.045 Dist. restrs. and SS energy: -187.200 (S_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: 124 Temperature: 0.950000 Total energy: -3044.316938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.316938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.716938 (E_RNA) where: Base-Base interactions energy: -2011.329 where: short stacking energy: -844.047 Base-Backbone interact. energy: -3.497 local terms energy: -863.891176 where: bonds (distance) C4'-P energy: -155.745 bonds (distance) P-C4' energy: -163.644 flat angles C4'-P-C4' energy: -188.718 flat angles P-C4'-P energy: -110.163 tors. eta vs tors. theta energy: -245.621 Dist. restrs. and SS energy: -165.600 (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: 124 Temperature: 1.000000 Total energy: -2948.664601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2948.664601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.664601 (E_RNA) where: Base-Base interactions energy: -1979.777 where: short stacking energy: -844.506 Base-Backbone interact. energy: -5.445 local terms energy: -783.442678 where: bonds (distance) C4'-P energy: -139.219 bonds (distance) P-C4' energy: -129.250 flat angles C4'-P-C4' energy: -167.983 flat angles P-C4'-P energy: -109.511 tors. eta vs tors. theta energy: -237.479 Dist. restrs. and SS energy: -180.000 (S_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: 124 Temperature: 1.050000 Total energy: -2752.110367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.110367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.310367 (E_RNA) where: Base-Base interactions energy: -1824.011 where: short stacking energy: -746.640 Base-Backbone interact. energy: 0.288 local terms energy: -791.587384 where: bonds (distance) C4'-P energy: -145.471 bonds (distance) P-C4' energy: -166.842 flat angles C4'-P-C4' energy: -176.569 flat angles P-C4'-P energy: -101.530 tors. eta vs tors. theta energy: -201.175 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2734.628420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.628420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.228420 (E_RNA) where: Base-Base interactions energy: -1854.452 where: short stacking energy: -773.810 Base-Backbone interact. energy: -2.678 local terms energy: -728.098120 where: bonds (distance) C4'-P energy: -142.146 bonds (distance) P-C4' energy: -133.108 flat angles C4'-P-C4' energy: -156.575 flat angles P-C4'-P energy: -89.266 tors. eta vs tors. theta energy: -207.004 Dist. restrs. and SS energy: -149.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2499.069981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.069981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.069981 (E_RNA) where: Base-Base interactions energy: -1620.268 where: short stacking energy: -672.633 Base-Backbone interact. energy: -4.763 local terms energy: -739.039053 where: bonds (distance) C4'-P energy: -141.121 bonds (distance) P-C4' energy: -149.739 flat angles C4'-P-C4' energy: -161.060 flat angles P-C4'-P energy: -119.746 tors. eta vs tors. theta energy: -167.374 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2410.118382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.118382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.718382 (E_RNA) where: Base-Base interactions energy: -1552.049 where: short stacking energy: -655.268 Base-Backbone interact. energy: -1.828 local terms energy: -679.841067 where: bonds (distance) C4'-P energy: -135.294 bonds (distance) P-C4' energy: -132.208 flat angles C4'-P-C4' energy: -168.732 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -153.773 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2191.807837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.807837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.407837 (E_RNA) where: Base-Base interactions energy: -1387.461 where: short stacking energy: -605.455 Base-Backbone interact. energy: 0.578 local terms energy: -628.524469 where: bonds (distance) C4'-P energy: -142.694 bonds (distance) P-C4' energy: -123.461 flat angles C4'-P-C4' energy: -140.851 flat angles P-C4'-P energy: -96.055 tors. eta vs tors. theta energy: -125.464 Dist. restrs. and SS energy: -176.400 (S_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: 124 Temperature: 1.300000 Total energy: -1831.214519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.214519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.214519 (E_RNA) where: Base-Base interactions energy: -1094.243 where: short stacking energy: -491.762 Base-Backbone interact. energy: 7.703 local terms energy: -564.674723 where: bonds (distance) C4'-P energy: -127.982 bonds (distance) P-C4' energy: -139.643 flat angles C4'-P-C4' energy: -147.282 flat angles P-C4'-P energy: -58.127 tors. eta vs tors. theta energy: -91.641 Dist. restrs. and SS energy: -180.000 (S_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: 124 Temperature: 1.350000 Total energy: -1123.609361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.609361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.809361 (E_RNA) where: Base-Base interactions energy: -545.664 where: short stacking energy: -293.382 Base-Backbone interact. energy: -3.796 local terms energy: -455.349568 where: bonds (distance) C4'-P energy: -113.450 bonds (distance) P-C4' energy: -141.747 flat angles C4'-P-C4' energy: -100.886 flat angles P-C4'-P energy: -69.583 tors. eta vs tors. theta energy: -29.684 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: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -3227.467758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.467758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.667758 (E_RNA) where: Base-Base interactions energy: -2144.384 where: short stacking energy: -908.828 Base-Backbone interact. energy: -4.229 local terms energy: -897.054824 where: bonds (distance) C4'-P energy: -172.408 bonds (distance) P-C4' energy: -148.251 flat angles C4'-P-C4' energy: -182.120 flat angles P-C4'-P energy: -133.828 tors. eta vs tors. theta energy: -260.448 Dist. restrs. and SS energy: -181.800 (S_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: 125 Temperature: 0.950000 Total energy: -3067.362484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.362484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.562484 (E_RNA) where: Base-Base interactions energy: -2024.891 where: short stacking energy: -857.434 Base-Backbone interact. energy: -3.123 local terms energy: -875.548511 where: bonds (distance) C4'-P energy: -157.178 bonds (distance) P-C4' energy: -165.327 flat angles C4'-P-C4' energy: -187.969 flat angles P-C4'-P energy: -116.364 tors. eta vs tors. theta energy: -248.710 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2969.181894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.181894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.981894 (E_RNA) where: Base-Base interactions energy: -1958.699 where: short stacking energy: -847.363 Base-Backbone interact. energy: -0.944 local terms energy: -831.338524 where: bonds (distance) C4'-P energy: -145.941 bonds (distance) P-C4' energy: -154.595 flat angles C4'-P-C4' energy: -175.035 flat angles P-C4'-P energy: -123.096 tors. eta vs tors. theta energy: -232.672 Dist. restrs. and SS energy: -178.200 (S_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: 125 Temperature: 1.050000 Total energy: -2852.986825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.986825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.586825 (E_RNA) where: Base-Base interactions energy: -1887.568 where: short stacking energy: -821.392 Base-Backbone interact. energy: -3.472 local terms energy: -812.547232 where: bonds (distance) C4'-P energy: -144.300 bonds (distance) P-C4' energy: -150.390 flat angles C4'-P-C4' energy: -187.686 flat angles P-C4'-P energy: -100.245 tors. eta vs tors. theta energy: -229.926 Dist. restrs. and SS energy: -149.400 (S_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: 125 Temperature: 1.100000 Total energy: -2653.887144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.887144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.687144 (E_RNA) where: Base-Base interactions energy: -1755.553 where: short stacking energy: -741.492 Base-Backbone interact. energy: 4.334 local terms energy: -760.467956 where: bonds (distance) C4'-P energy: -155.123 bonds (distance) P-C4' energy: -151.299 flat angles C4'-P-C4' energy: -161.756 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -192.217 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. 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: -2461.684376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.684376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.484376 (E_RNA) where: Base-Base interactions energy: -1596.810 where: short stacking energy: -691.752 Base-Backbone interact. energy: -3.148 local terms energy: -719.526507 where: bonds (distance) C4'-P energy: -150.591 bonds (distance) P-C4' energy: -147.592 flat angles C4'-P-C4' energy: -155.545 flat angles P-C4'-P energy: -95.116 tors. eta vs tors. theta energy: -170.682 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2350.453291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.453291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.453291 (E_RNA) where: Base-Base interactions energy: -1491.650 where: short stacking energy: -646.076 Base-Backbone interact. energy: 0.147 local terms energy: -678.950559 where: bonds (distance) C4'-P energy: -126.196 bonds (distance) P-C4' energy: -127.776 flat angles C4'-P-C4' energy: -168.850 flat angles P-C4'-P energy: -99.578 tors. eta vs tors. theta energy: -156.551 Dist. restrs. and SS energy: -180.000 (S_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: 125 Temperature: 1.250000 Total energy: -2184.699294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.699294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.299294 (E_RNA) where: Base-Base interactions energy: -1338.962 where: short stacking energy: -547.482 Base-Backbone interact. energy: -6.180 local terms energy: -654.157548 where: bonds (distance) C4'-P energy: -139.710 bonds (distance) P-C4' energy: -148.558 flat angles C4'-P-C4' energy: -157.008 flat angles P-C4'-P energy: -85.367 tors. eta vs tors. theta energy: -123.514 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1841.317295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.317295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.317295 (E_RNA) where: Base-Base interactions energy: -1069.354 where: short stacking energy: -463.356 Base-Backbone interact. energy: 1.417 local terms energy: -593.379976 where: bonds (distance) C4'-P energy: -142.142 bonds (distance) P-C4' energy: -135.653 flat angles C4'-P-C4' energy: -137.745 flat angles P-C4'-P energy: -98.673 tors. eta vs tors. theta energy: -79.167 Dist. restrs. and SS energy: -180.000 (S_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: 125 Temperature: 1.350000 Total energy: -1098.454810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.454810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.854810 (E_RNA) where: Base-Base interactions energy: -528.384 where: short stacking energy: -282.535 Base-Backbone interact. energy: 1.752 local terms energy: -451.222827 where: bonds (distance) C4'-P energy: -122.665 bonds (distance) P-C4' energy: -146.697 flat angles C4'-P-C4' energy: -118.430 flat angles P-C4'-P energy: -61.604 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: -120.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -3218.628343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3218.628343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.428343 (E_RNA) where: Base-Base interactions energy: -2106.833 where: short stacking energy: -900.712 Base-Backbone interact. energy: -6.504 local terms energy: -918.091497 where: bonds (distance) C4'-P energy: -161.731 bonds (distance) P-C4' energy: -172.493 flat angles C4'-P-C4' energy: -197.091 flat angles P-C4'-P energy: -134.215 tors. eta vs tors. theta energy: -252.561 Dist. restrs. and SS energy: -187.200 (S_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: -3073.162568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.162568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.362568 (E_RNA) where: Base-Base interactions energy: -2008.189 where: short stacking energy: -845.047 Base-Backbone interact. energy: 2.639 local terms energy: -903.812080 where: bonds (distance) C4'-P energy: -179.050 bonds (distance) P-C4' energy: -169.619 flat angles C4'-P-C4' energy: -183.655 flat angles P-C4'-P energy: -121.408 tors. eta vs tors. theta energy: -250.080 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2963.685355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.685355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.085355 (E_RNA) where: Base-Base interactions energy: -1940.129 where: short stacking energy: -823.516 Base-Backbone interact. energy: -1.276 local terms energy: -847.680474 where: bonds (distance) C4'-P energy: -155.711 bonds (distance) P-C4' energy: -179.394 flat angles C4'-P-C4' energy: -172.360 flat angles P-C4'-P energy: -117.230 tors. eta vs tors. theta energy: -222.986 Dist. restrs. and SS energy: -174.600 (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: 126 Temperature: 1.050000 Total energy: -2840.475134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.475134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.275134 (E_RNA) where: Base-Base interactions energy: -1882.081 where: short stacking energy: -785.716 Base-Backbone interact. energy: -3.719 local terms energy: -803.475094 where: bonds (distance) C4'-P energy: -133.594 bonds (distance) P-C4' energy: -158.148 flat angles C4'-P-C4' energy: -185.407 flat angles P-C4'-P energy: -106.381 tors. eta vs tors. theta energy: -219.946 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2622.025560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.025560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.025560 (E_RNA) where: Base-Base interactions energy: -1748.536 where: short stacking energy: -706.181 Base-Backbone interact. energy: -1.501 local terms energy: -727.989126 where: bonds (distance) C4'-P energy: -136.238 bonds (distance) P-C4' energy: -157.200 flat angles C4'-P-C4' energy: -151.565 flat angles P-C4'-P energy: -104.956 tors. eta vs tors. theta energy: -178.029 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2497.166846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.166846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.966846 (E_RNA) where: Base-Base interactions energy: -1639.889 where: short stacking energy: -717.488 Base-Backbone interact. energy: 1.438 local terms energy: -716.516343 where: bonds (distance) C4'-P energy: -135.986 bonds (distance) P-C4' energy: -129.176 flat angles C4'-P-C4' energy: -147.922 flat angles P-C4'-P energy: -120.989 tors. eta vs tors. theta energy: -182.443 Dist. restrs. and SS energy: -142.200 (S_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: 126 Temperature: 1.200000 Total energy: -2361.225340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.225340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.025340 (E_RNA) where: Base-Base interactions energy: -1489.732 where: short stacking energy: -612.175 Base-Backbone interact. energy: 1.640 local terms energy: -703.933993 where: bonds (distance) C4'-P energy: -140.782 bonds (distance) P-C4' energy: -143.269 flat angles C4'-P-C4' energy: -158.096 flat angles P-C4'-P energy: -104.164 tors. eta vs tors. theta energy: -157.622 Dist. restrs. and SS energy: -169.200 (S_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: 126 Temperature: 1.250000 Total energy: -2301.671135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.671135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.271135 (E_RNA) where: Base-Base interactions energy: -1427.599 where: short stacking energy: -631.893 Base-Backbone interact. energy: -1.928 local terms energy: -686.743457 where: bonds (distance) C4'-P energy: -150.443 bonds (distance) P-C4' energy: -146.142 flat angles C4'-P-C4' energy: -131.177 flat angles P-C4'-P energy: -101.860 tors. eta vs tors. theta energy: -157.121 Dist. restrs. and SS energy: -185.400 (S_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: 126 Temperature: 1.300000 Total energy: -1808.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.579755 (E_RNA) where: Base-Base interactions energy: -1050.191 where: short stacking energy: -451.913 Base-Backbone interact. energy: 1.201 local terms energy: -572.590098 where: bonds (distance) C4'-P energy: -133.830 bonds (distance) P-C4' energy: -143.450 flat angles C4'-P-C4' energy: -125.733 flat angles P-C4'-P energy: -90.928 tors. eta vs tors. theta energy: -78.648 Dist. restrs. and SS energy: -187.200 (S_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: 126 Temperature: 1.350000 Total energy: -1146.070408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.070408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.270408 (E_RNA) where: Base-Base interactions energy: -559.023 where: short stacking energy: -286.377 Base-Backbone interact. energy: 3.117 local terms energy: -471.363822 where: bonds (distance) C4'-P energy: -134.714 bonds (distance) P-C4' energy: -143.468 flat angles C4'-P-C4' energy: -110.589 flat angles P-C4'-P energy: -84.644 tors. eta vs tors. theta energy: 2.051 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: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -3254.393767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3254.393767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3068.993767 (E_RNA) where: Base-Base interactions energy: -2187.545 where: short stacking energy: -901.082 Base-Backbone interact. energy: -2.572 local terms energy: -878.876962 where: bonds (distance) C4'-P energy: -162.466 bonds (distance) P-C4' energy: -161.316 flat angles C4'-P-C4' energy: -163.614 flat angles P-C4'-P energy: -129.055 tors. eta vs tors. theta energy: -262.427 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -3038.570885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.570885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.770885 (E_RNA) where: Base-Base interactions energy: -1993.115 where: short stacking energy: -866.895 Base-Backbone interact. energy: -3.942 local terms energy: -877.714275 where: bonds (distance) C4'-P energy: -163.335 bonds (distance) P-C4' energy: -158.772 flat angles C4'-P-C4' energy: -182.237 flat angles P-C4'-P energy: -123.728 tors. eta vs tors. theta energy: -249.643 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2977.925982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.925982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2799.725982 (E_RNA) where: Base-Base interactions energy: -1948.828 where: short stacking energy: -829.038 Base-Backbone interact. energy: -6.240 local terms energy: -844.658265 where: bonds (distance) C4'-P energy: -150.330 bonds (distance) P-C4' energy: -149.385 flat angles C4'-P-C4' energy: -190.863 flat angles P-C4'-P energy: -120.822 tors. eta vs tors. theta energy: -233.259 Dist. restrs. and SS energy: -178.200 (S_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: 127 Temperature: 1.050000 Total energy: -2828.591807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.591807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.991807 (E_RNA) where: Base-Base interactions energy: -1872.190 where: short stacking energy: -765.833 Base-Backbone interact. energy: -0.417 local terms energy: -808.385032 where: bonds (distance) C4'-P energy: -140.924 bonds (distance) P-C4' energy: -157.028 flat angles C4'-P-C4' energy: -175.500 flat angles P-C4'-P energy: -111.962 tors. eta vs tors. theta energy: -222.971 Dist. restrs. and SS energy: -147.600 (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: 127 Temperature: 1.100000 Total energy: -2654.341234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.341234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.141234 (E_RNA) where: Base-Base interactions energy: -1749.205 where: short stacking energy: -711.669 Base-Backbone interact. energy: 2.076 local terms energy: -765.012328 where: bonds (distance) C4'-P energy: -161.679 bonds (distance) P-C4' energy: -147.615 flat angles C4'-P-C4' energy: -158.844 flat angles P-C4'-P energy: -111.054 tors. eta vs tors. theta energy: -185.821 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2516.760661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.760661 (E_RNA) where: Base-Base interactions energy: -1653.829 where: short stacking energy: -709.685 Base-Backbone interact. energy: 11.294 local terms energy: -730.225887 where: bonds (distance) C4'-P energy: -137.427 bonds (distance) P-C4' energy: -137.254 flat angles C4'-P-C4' energy: -159.849 flat angles P-C4'-P energy: -108.384 tors. eta vs tors. theta energy: -187.312 Dist. restrs. and SS energy: -144.000 (S_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: 127 Temperature: 1.200000 Total energy: -2334.382987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.382987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.582987 (E_RNA) where: Base-Base interactions energy: -1478.351 where: short stacking energy: -673.152 Base-Backbone interact. energy: -1.025 local terms energy: -682.206452 where: bonds (distance) C4'-P energy: -143.233 bonds (distance) P-C4' energy: -124.194 flat angles C4'-P-C4' energy: -155.169 flat angles P-C4'-P energy: -93.205 tors. eta vs tors. theta energy: -166.405 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2177.852751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.852751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.052751 (E_RNA) where: Base-Base interactions energy: -1382.622 where: short stacking energy: -637.826 Base-Backbone interact. energy: 2.645 local terms energy: -616.075931 where: bonds (distance) C4'-P energy: -119.817 bonds (distance) P-C4' energy: -118.312 flat angles C4'-P-C4' energy: -141.644 flat angles P-C4'-P energy: -86.356 tors. eta vs tors. theta energy: -149.948 Dist. restrs. and SS energy: -181.800 (S_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: -1783.263506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.263506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.863506 (E_RNA) where: Base-Base interactions energy: -1063.769 where: short stacking energy: -479.988 Base-Backbone interact. energy: 0.426 local terms energy: -543.521103 where: bonds (distance) C4'-P energy: -128.316 bonds (distance) P-C4' energy: -134.692 flat angles C4'-P-C4' energy: -114.853 flat angles P-C4'-P energy: -86.138 tors. eta vs tors. theta energy: -79.522 Dist. restrs. and SS energy: -176.400 (S_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: 127 Temperature: 1.350000 Total energy: -1163.568382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1163.568382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.168382 (E_RNA) where: Base-Base interactions energy: -569.000 where: short stacking energy: -320.839 Base-Backbone interact. energy: 1.696 local terms energy: -473.864532 where: bonds (distance) C4'-P energy: -129.161 bonds (distance) P-C4' energy: -120.411 flat angles C4'-P-C4' energy: -110.306 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -37.678 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: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -3267.854499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3267.854499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.854499 (E_RNA) where: Base-Base interactions energy: -2208.214 where: short stacking energy: -924.791 Base-Backbone interact. energy: -5.771 local terms energy: -873.870102 where: bonds (distance) C4'-P energy: -153.198 bonds (distance) P-C4' energy: -160.813 flat angles C4'-P-C4' energy: -186.887 flat angles P-C4'-P energy: -116.652 tors. eta vs tors. theta energy: -256.321 Dist. restrs. and SS energy: -180.000 (S_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: 128 Temperature: 0.950000 Total energy: -3060.665421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.665421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.065421 (E_RNA) where: Base-Base interactions energy: -1975.138 where: short stacking energy: -845.945 Base-Backbone interact. energy: -2.272 local terms energy: -917.656259 where: bonds (distance) C4'-P energy: -171.091 bonds (distance) P-C4' energy: -161.216 flat angles C4'-P-C4' energy: -193.336 flat angles P-C4'-P energy: -131.353 tors. eta vs tors. theta energy: -260.660 Dist. restrs. and SS energy: -165.600 (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: 128 Temperature: 1.000000 Total energy: -2935.504726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.504726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.104726 (E_RNA) where: Base-Base interactions energy: -1952.005 where: short stacking energy: -798.952 Base-Backbone interact. energy: -6.365 local terms energy: -800.734716 where: bonds (distance) C4'-P energy: -138.939 bonds (distance) P-C4' energy: -148.015 flat angles C4'-P-C4' energy: -175.089 flat angles P-C4'-P energy: -120.455 tors. eta vs tors. theta energy: -218.237 Dist. restrs. and SS energy: -176.400 (S_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: 128 Temperature: 1.050000 Total energy: -2868.914088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.914088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.914088 (E_RNA) where: Base-Base interactions energy: -1905.146 where: short stacking energy: -788.069 Base-Backbone interact. energy: -0.740 local terms energy: -810.028113 where: bonds (distance) C4'-P energy: -155.772 bonds (distance) P-C4' energy: -146.796 flat angles C4'-P-C4' energy: -166.739 flat angles P-C4'-P energy: -113.889 tors. eta vs tors. theta energy: -226.833 Dist. restrs. and SS energy: -153.000 (S_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: 128 Temperature: 1.100000 Total energy: -2613.273238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.273238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.273238 (E_RNA) where: Base-Base interactions energy: -1739.934 where: short stacking energy: -726.251 Base-Backbone interact. energy: -7.290 local terms energy: -722.049338 where: bonds (distance) C4'-P energy: -138.650 bonds (distance) P-C4' energy: -148.272 flat angles C4'-P-C4' energy: -151.252 flat angles P-C4'-P energy: -89.963 tors. eta vs tors. theta energy: -193.913 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2473.604807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.604807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.004807 (E_RNA) where: Base-Base interactions energy: -1601.960 where: short stacking energy: -696.210 Base-Backbone interact. energy: -0.494 local terms energy: -732.551563 where: bonds (distance) C4'-P energy: -148.995 bonds (distance) P-C4' energy: -143.459 flat angles C4'-P-C4' energy: -166.266 flat angles P-C4'-P energy: -91.125 tors. eta vs tors. theta energy: -182.706 Dist. restrs. and SS energy: -138.600 (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: 128 Temperature: 1.200000 Total energy: -2346.878677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.878677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.478677 (E_RNA) where: Base-Base interactions energy: -1460.577 where: short stacking energy: -627.251 Base-Backbone interact. energy: -5.439 local terms energy: -704.462600 where: bonds (distance) C4'-P energy: -138.409 bonds (distance) P-C4' energy: -127.776 flat angles C4'-P-C4' energy: -166.674 flat angles P-C4'-P energy: -116.660 tors. eta vs tors. theta energy: -154.944 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2245.060782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.060782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.260782 (E_RNA) where: Base-Base interactions energy: -1385.139 where: short stacking energy: -624.732 Base-Backbone interact. energy: 1.108 local terms energy: -679.229441 where: bonds (distance) C4'-P energy: -145.511 bonds (distance) P-C4' energy: -131.434 flat angles C4'-P-C4' energy: -147.195 flat angles P-C4'-P energy: -100.954 tors. eta vs tors. theta energy: -154.136 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1864.847036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.847036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.847036 (E_RNA) where: Base-Base interactions energy: -1113.502 where: short stacking energy: -498.276 Base-Backbone interact. energy: -0.176 local terms energy: -571.169519 where: bonds (distance) C4'-P energy: -101.921 bonds (distance) P-C4' energy: -150.073 flat angles C4'-P-C4' energy: -126.889 flat angles P-C4'-P energy: -92.413 tors. eta vs tors. theta energy: -99.873 Dist. restrs. and SS energy: -180.000 (S_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: 128 Temperature: 1.350000 Total energy: -1179.026644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1179.026644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.826644 (E_RNA) where: Base-Base interactions energy: -594.701 where: short stacking energy: -287.603 Base-Backbone interact. energy: -2.132 local terms energy: -457.993254 where: bonds (distance) C4'-P energy: -119.953 bonds (distance) P-C4' energy: -124.977 flat angles C4'-P-C4' energy: -132.464 flat angles P-C4'-P energy: -75.179 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: -124.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -3248.565561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3248.565561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.765561 (E_RNA) where: Base-Base interactions energy: -2159.409 where: short stacking energy: -899.143 Base-Backbone interact. energy: -4.890 local terms energy: -902.466047 where: bonds (distance) C4'-P energy: -172.528 bonds (distance) P-C4' energy: -152.760 flat angles C4'-P-C4' energy: -188.415 flat angles P-C4'-P energy: -126.383 tors. eta vs tors. theta energy: -262.379 Dist. restrs. and SS energy: -181.800 (S_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: 129 Temperature: 0.950000 Total energy: -3065.012008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.012008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.212008 (E_RNA) where: Base-Base interactions energy: -2010.751 where: short stacking energy: -854.538 Base-Backbone interact. energy: -2.801 local terms energy: -887.659704 where: bonds (distance) C4'-P energy: -171.124 bonds (distance) P-C4' energy: -152.175 flat angles C4'-P-C4' energy: -183.689 flat angles P-C4'-P energy: -128.591 tors. eta vs tors. theta energy: -252.079 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2972.433392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.433392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.233392 (E_RNA) where: Base-Base interactions energy: -1969.778 where: short stacking energy: -844.077 Base-Backbone interact. energy: -3.252 local terms energy: -821.203153 where: bonds (distance) C4'-P energy: -149.239 bonds (distance) P-C4' energy: -148.223 flat angles C4'-P-C4' energy: -183.834 flat angles P-C4'-P energy: -107.362 tors. eta vs tors. theta energy: -232.545 Dist. restrs. and SS energy: -178.200 (S_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: 129 Temperature: 1.050000 Total energy: -2812.292071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2812.292071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.492071 (E_RNA) where: Base-Base interactions energy: -1854.153 where: short stacking energy: -782.680 Base-Backbone interact. energy: -1.423 local terms energy: -801.916059 where: bonds (distance) C4'-P energy: -141.444 bonds (distance) P-C4' energy: -145.873 flat angles C4'-P-C4' energy: -169.538 flat angles P-C4'-P energy: -121.848 tors. eta vs tors. theta energy: -223.213 Dist. restrs. and SS energy: -154.800 (S_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: 129 Temperature: 1.100000 Total energy: -2647.366901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.366901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.166901 (E_RNA) where: Base-Base interactions energy: -1753.495 where: short stacking energy: -731.943 Base-Backbone interact. energy: -5.718 local terms energy: -745.954615 where: bonds (distance) C4'-P energy: -144.421 bonds (distance) P-C4' energy: -131.425 flat angles C4'-P-C4' energy: -176.874 flat angles P-C4'-P energy: -100.460 tors. eta vs tors. theta energy: -192.775 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2429.088890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.088890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.488890 (E_RNA) where: Base-Base interactions energy: -1574.895 where: short stacking energy: -690.739 Base-Backbone interact. energy: -6.998 local terms energy: -708.596025 where: bonds (distance) C4'-P energy: -125.499 bonds (distance) P-C4' energy: -142.826 flat angles C4'-P-C4' energy: -160.898 flat angles P-C4'-P energy: -103.584 tors. eta vs tors. theta energy: -175.789 Dist. restrs. and SS energy: -138.600 (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: 129 Temperature: 1.200000 Total energy: -2344.109622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.109622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.109622 (E_RNA) where: Base-Base interactions energy: -1474.982 where: short stacking energy: -638.476 Base-Backbone interact. energy: -5.391 local terms energy: -683.736354 where: bonds (distance) C4'-P energy: -148.284 bonds (distance) P-C4' energy: -135.266 flat angles C4'-P-C4' energy: -140.416 flat angles P-C4'-P energy: -99.862 tors. eta vs tors. theta energy: -159.908 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2176.621909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.621909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.221909 (E_RNA) where: Base-Base interactions energy: -1346.916 where: short stacking energy: -609.190 Base-Backbone interact. energy: 0.795 local terms energy: -645.100935 where: bonds (distance) C4'-P energy: -142.715 bonds (distance) P-C4' energy: -140.541 flat angles C4'-P-C4' energy: -134.350 flat angles P-C4'-P energy: -94.175 tors. eta vs tors. theta energy: -133.321 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1846.352933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.352933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.752933 (E_RNA) where: Base-Base interactions energy: -1068.330 where: short stacking energy: -481.337 Base-Backbone interact. energy: -1.500 local terms energy: -592.922579 where: bonds (distance) C4'-P energy: -152.640 bonds (distance) P-C4' energy: -132.364 flat angles C4'-P-C4' energy: -135.589 flat angles P-C4'-P energy: -75.595 tors. eta vs tors. theta energy: -96.734 Dist. restrs. and SS energy: -183.600 (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: 129 Temperature: 1.350000 Total energy: -1256.241421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.241421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.241421 (E_RNA) where: Base-Base interactions energy: -647.062 where: short stacking energy: -352.394 Base-Backbone interact. energy: -2.296 local terms energy: -462.883831 where: bonds (distance) C4'-P energy: -102.136 bonds (distance) P-C4' energy: -136.305 flat angles C4'-P-C4' energy: -120.859 flat angles P-C4'-P energy: -71.001 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -3259.315811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.315811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.715811 (E_RNA) where: Base-Base interactions energy: -2153.330 where: short stacking energy: -910.456 Base-Backbone interact. energy: -0.723 local terms energy: -921.662118 where: bonds (distance) C4'-P energy: -177.011 bonds (distance) P-C4' energy: -163.137 flat angles C4'-P-C4' energy: -192.416 flat angles P-C4'-P energy: -133.922 tors. eta vs tors. theta energy: -255.175 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -3086.496259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.496259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.696259 (E_RNA) where: Base-Base interactions energy: -2018.375 where: short stacking energy: -859.284 Base-Backbone interact. energy: -5.422 local terms energy: -898.898900 where: bonds (distance) C4'-P energy: -148.932 bonds (distance) P-C4' energy: -168.492 flat angles C4'-P-C4' energy: -201.141 flat angles P-C4'-P energy: -135.052 tors. eta vs tors. theta energy: -245.282 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2985.822467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.822467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.622467 (E_RNA) where: Base-Base interactions energy: -1950.140 where: short stacking energy: -823.156 Base-Backbone interact. energy: -3.819 local terms energy: -853.663340 where: bonds (distance) C4'-P energy: -158.443 bonds (distance) P-C4' energy: -174.530 flat angles C4'-P-C4' energy: -182.419 flat angles P-C4'-P energy: -111.686 tors. eta vs tors. theta energy: -226.585 Dist. restrs. and SS energy: -178.200 (S_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: 130 Temperature: 1.050000 Total energy: -2817.630576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.630576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.430576 (E_RNA) where: Base-Base interactions energy: -1856.807 where: short stacking energy: -786.195 Base-Backbone interact. energy: -0.218 local terms energy: -800.405841 where: bonds (distance) C4'-P energy: -149.137 bonds (distance) P-C4' energy: -145.613 flat angles C4'-P-C4' energy: -179.975 flat angles P-C4'-P energy: -109.276 tors. eta vs tors. theta energy: -216.404 Dist. restrs. and SS energy: -160.200 (S_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: 130 Temperature: 1.100000 Total energy: -2643.481466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.481466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.481466 (E_RNA) where: Base-Base interactions energy: -1744.526 where: short stacking energy: -731.340 Base-Backbone interact. energy: -3.678 local terms energy: -751.277186 where: bonds (distance) C4'-P energy: -144.854 bonds (distance) P-C4' energy: -145.594 flat angles C4'-P-C4' energy: -172.140 flat angles P-C4'-P energy: -99.412 tors. eta vs tors. theta energy: -189.277 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2490.533838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.533838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.333838 (E_RNA) where: Base-Base interactions energy: -1598.881 where: short stacking energy: -670.695 Base-Backbone interact. energy: -0.533 local terms energy: -748.920008 where: bonds (distance) C4'-P energy: -138.884 bonds (distance) P-C4' energy: -154.979 flat angles C4'-P-C4' energy: -164.411 flat angles P-C4'-P energy: -111.868 tors. eta vs tors. theta energy: -178.779 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2315.542027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.542027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.342027 (E_RNA) where: Base-Base interactions energy: -1450.164 where: short stacking energy: -633.792 Base-Backbone interact. energy: -4.369 local terms energy: -682.808730 where: bonds (distance) C4'-P energy: -135.627 bonds (distance) P-C4' energy: -135.757 flat angles C4'-P-C4' energy: -163.907 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -156.743 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2196.485314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.485314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.685314 (E_RNA) where: Base-Base interactions energy: -1352.203 where: short stacking energy: -595.539 Base-Backbone interact. energy: -0.635 local terms energy: -661.847038 where: bonds (distance) C4'-P energy: -131.730 bonds (distance) P-C4' energy: -135.375 flat angles C4'-P-C4' energy: -148.573 flat angles P-C4'-P energy: -108.435 tors. eta vs tors. theta energy: -137.734 Dist. restrs. and SS energy: -181.800 (S_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: -1810.029607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.029607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.629607 (E_RNA) where: Base-Base interactions energy: -1070.002 where: short stacking energy: -499.327 Base-Backbone interact. energy: -3.084 local terms energy: -551.543185 where: bonds (distance) C4'-P energy: -117.746 bonds (distance) P-C4' energy: -129.055 flat angles C4'-P-C4' energy: -136.799 flat angles P-C4'-P energy: -83.958 tors. eta vs tors. theta energy: -83.984 Dist. restrs. and SS energy: -185.400 (S_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: -1352.174900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1352.174900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1188.374900 (E_RNA) where: Base-Base interactions energy: -682.291 where: short stacking energy: -332.689 Base-Backbone interact. energy: -2.509 local terms energy: -503.575020 where: bonds (distance) C4'-P energy: -140.853 bonds (distance) P-C4' energy: -127.935 flat angles C4'-P-C4' energy: -134.940 flat angles P-C4'-P energy: -58.800 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -3244.186808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3244.186808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3062.386808 (E_RNA) where: Base-Base interactions energy: -2138.996 where: short stacking energy: -901.936 Base-Backbone interact. energy: -0.777 local terms energy: -922.612853 where: bonds (distance) C4'-P energy: -173.341 bonds (distance) P-C4' energy: -149.750 flat angles C4'-P-C4' energy: -198.498 flat angles P-C4'-P energy: -136.374 tors. eta vs tors. theta energy: -264.649 Dist. restrs. and SS energy: -181.800 (S_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: 131 Temperature: 0.950000 Total energy: -3031.443367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.443367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.843367 (E_RNA) where: Base-Base interactions energy: -1998.453 where: short stacking energy: -854.197 Base-Backbone interact. energy: -6.983 local terms energy: -860.407333 where: bonds (distance) C4'-P energy: -148.631 bonds (distance) P-C4' energy: -161.206 flat angles C4'-P-C4' energy: -183.760 flat angles P-C4'-P energy: -130.150 tors. eta vs tors. theta energy: -236.661 Dist. restrs. and SS energy: -165.600 (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: 131 Temperature: 1.000000 Total energy: -3003.257125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.257125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.257125 (E_RNA) where: Base-Base interactions energy: -1979.162 where: short stacking energy: -858.545 Base-Backbone interact. energy: -3.137 local terms energy: -840.958354 where: bonds (distance) C4'-P energy: -170.679 bonds (distance) P-C4' energy: -149.892 flat angles C4'-P-C4' energy: -185.810 flat angles P-C4'-P energy: -114.341 tors. eta vs tors. theta energy: -220.237 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2878.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.483912 (E_RNA) where: Base-Base interactions energy: -1889.885 where: short stacking energy: -791.610 Base-Backbone interact. energy: -3.421 local terms energy: -823.177469 where: bonds (distance) C4'-P energy: -145.828 bonds (distance) P-C4' energy: -168.544 flat angles C4'-P-C4' energy: -177.447 flat angles P-C4'-P energy: -116.313 tors. eta vs tors. theta energy: -215.046 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2735.960986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.960986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.760986 (E_RNA) where: Base-Base interactions energy: -1819.144 where: short stacking energy: -769.142 Base-Backbone interact. energy: 0.293 local terms energy: -774.909451 where: bonds (distance) C4'-P energy: -137.929 bonds (distance) P-C4' energy: -148.318 flat angles C4'-P-C4' energy: -155.177 flat angles P-C4'-P energy: -132.431 tors. eta vs tors. theta energy: -201.055 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2488.257032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.257032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.257032 (E_RNA) where: Base-Base interactions energy: -1615.613 where: short stacking energy: -650.316 Base-Backbone interact. energy: -3.677 local terms energy: -724.967799 where: bonds (distance) C4'-P energy: -144.096 bonds (distance) P-C4' energy: -144.171 flat angles C4'-P-C4' energy: -161.096 flat angles P-C4'-P energy: -112.585 tors. eta vs tors. theta energy: -163.020 Dist. restrs. and SS energy: -144.000 (S_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: 131 Temperature: 1.200000 Total energy: -2364.987240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.987240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.787240 (E_RNA) where: Base-Base interactions energy: -1479.681 where: short stacking energy: -668.146 Base-Backbone interact. energy: -2.018 local terms energy: -705.088909 where: bonds (distance) C4'-P energy: -141.139 bonds (distance) P-C4' energy: -147.116 flat angles C4'-P-C4' energy: -182.329 flat angles P-C4'-P energy: -90.120 tors. eta vs tors. theta energy: -144.385 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2121.930909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.930909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.730909 (E_RNA) where: Base-Base interactions energy: -1289.575 where: short stacking energy: -570.725 Base-Backbone interact. energy: -4.464 local terms energy: -649.692031 where: bonds (distance) C4'-P energy: -138.426 bonds (distance) P-C4' energy: -157.267 flat angles C4'-P-C4' energy: -147.381 flat angles P-C4'-P energy: -86.024 tors. eta vs tors. theta energy: -120.595 Dist. restrs. and SS energy: -178.200 (S_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: 131 Temperature: 1.300000 Total energy: -1837.780221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.780221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.980221 (E_RNA) where: Base-Base interactions energy: -1093.921 where: short stacking energy: -467.299 Base-Backbone interact. energy: 0.505 local terms energy: -562.563855 where: bonds (distance) C4'-P energy: -118.708 bonds (distance) P-C4' energy: -125.188 flat angles C4'-P-C4' energy: -154.350 flat angles P-C4'-P energy: -82.735 tors. eta vs tors. theta energy: -81.583 Dist. restrs. and SS energy: -181.800 (S_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: -1367.066152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1367.066152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1196.066152 (E_RNA) where: Base-Base interactions energy: -692.184 where: short stacking energy: -337.175 Base-Backbone interact. energy: -3.563 local terms energy: -500.319009 where: bonds (distance) C4'-P energy: -135.413 bonds (distance) P-C4' energy: -137.291 flat angles C4'-P-C4' energy: -127.735 flat angles P-C4'-P energy: -87.096 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -3237.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3237.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.505976 (E_RNA) where: Base-Base interactions energy: -2142.811 where: short stacking energy: -891.511 Base-Backbone interact. energy: -7.063 local terms energy: -903.632508 where: bonds (distance) C4'-P energy: -162.001 bonds (distance) P-C4' energy: -175.341 flat angles C4'-P-C4' energy: -187.074 flat angles P-C4'-P energy: -137.022 tors. eta vs tors. theta energy: -242.194 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -3037.918131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.918131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.318131 (E_RNA) where: Base-Base interactions energy: -2005.508 where: short stacking energy: -841.613 Base-Backbone interact. energy: -4.635 local terms energy: -862.175454 where: bonds (distance) C4'-P energy: -162.311 bonds (distance) P-C4' energy: -157.763 flat angles C4'-P-C4' energy: -176.316 flat angles P-C4'-P energy: -131.134 tors. eta vs tors. theta energy: -234.651 Dist. restrs. and SS energy: -165.600 (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: 132 Temperature: 1.000000 Total energy: -3028.391825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.391825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.191825 (E_RNA) where: Base-Base interactions energy: -2013.877 where: short stacking energy: -845.205 Base-Backbone interact. energy: 0.823 local terms energy: -837.137833 where: bonds (distance) C4'-P energy: -134.961 bonds (distance) P-C4' energy: -168.069 flat angles C4'-P-C4' energy: -177.709 flat angles P-C4'-P energy: -118.571 tors. eta vs tors. theta energy: -237.828 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2838.148158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2838.148158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.348158 (E_RNA) where: Base-Base interactions energy: -1882.308 where: short stacking energy: -818.794 Base-Backbone interact. energy: -5.683 local terms energy: -795.356620 where: bonds (distance) C4'-P energy: -133.451 bonds (distance) P-C4' energy: -142.444 flat angles C4'-P-C4' energy: -176.025 flat angles P-C4'-P energy: -111.171 tors. eta vs tors. theta energy: -232.265 Dist. restrs. and SS energy: -154.800 (S_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: 132 Temperature: 1.100000 Total energy: -2690.719873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.719873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.119873 (E_RNA) where: Base-Base interactions energy: -1779.215 where: short stacking energy: -706.035 Base-Backbone interact. energy: -0.807 local terms energy: -772.097830 where: bonds (distance) C4'-P energy: -160.932 bonds (distance) P-C4' energy: -151.895 flat angles C4'-P-C4' energy: -171.070 flat angles P-C4'-P energy: -98.652 tors. eta vs tors. theta energy: -189.548 Dist. restrs. and SS energy: -138.600 (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: 132 Temperature: 1.150000 Total energy: -2430.954028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.954028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.754028 (E_RNA) where: Base-Base interactions energy: -1579.187 where: short stacking energy: -650.728 Base-Backbone interact. energy: -3.044 local terms energy: -706.522768 where: bonds (distance) C4'-P energy: -150.062 bonds (distance) P-C4' energy: -128.951 flat angles C4'-P-C4' energy: -163.702 flat angles P-C4'-P energy: -93.857 tors. eta vs tors. theta energy: -169.950 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2383.097803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.097803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.897803 (E_RNA) where: Base-Base interactions energy: -1508.799 where: short stacking energy: -655.380 Base-Backbone interact. energy: -2.187 local terms energy: -693.911596 where: bonds (distance) C4'-P energy: -132.023 bonds (distance) P-C4' energy: -136.776 flat angles C4'-P-C4' energy: -152.382 flat angles P-C4'-P energy: -86.335 tors. eta vs tors. theta energy: -186.395 Dist. restrs. and SS energy: -178.200 (S_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: 132 Temperature: 1.250000 Total energy: -2193.674874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.674874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.674874 (E_RNA) where: Base-Base interactions energy: -1384.739 where: short stacking energy: -586.703 Base-Backbone interact. energy: -0.717 local terms energy: -628.218646 where: bonds (distance) C4'-P energy: -123.679 bonds (distance) P-C4' energy: -142.922 flat angles C4'-P-C4' energy: -154.911 flat angles P-C4'-P energy: -89.499 tors. eta vs tors. theta energy: -117.208 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1853.347523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.347523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.547523 (E_RNA) where: Base-Base interactions energy: -1097.554 where: short stacking energy: -496.863 Base-Backbone interact. energy: -2.641 local terms energy: -571.351812 where: bonds (distance) C4'-P energy: -119.687 bonds (distance) P-C4' energy: -134.181 flat angles C4'-P-C4' energy: -130.792 flat angles P-C4'-P energy: -90.471 tors. eta vs tors. theta energy: -96.220 Dist. restrs. and SS energy: -181.800 (S_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: 132 Temperature: 1.350000 Total energy: -1357.969002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1357.969002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1181.569002 (E_RNA) where: Base-Base interactions energy: -722.054 where: short stacking energy: -337.164 Base-Backbone interact. energy: -0.139 local terms energy: -459.376037 where: bonds (distance) C4'-P energy: -143.452 bonds (distance) P-C4' energy: -108.473 flat angles C4'-P-C4' energy: -106.433 flat angles P-C4'-P energy: -66.256 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -3227.354352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.354352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3043.754352 (E_RNA) where: Base-Base interactions energy: -2134.275 where: short stacking energy: -895.142 Base-Backbone interact. energy: -5.589 local terms energy: -903.890401 where: bonds (distance) C4'-P energy: -160.201 bonds (distance) P-C4' energy: -175.195 flat angles C4'-P-C4' energy: -181.716 flat angles P-C4'-P energy: -136.257 tors. eta vs tors. theta energy: -250.521 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -3055.601120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.601120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.801120 (E_RNA) where: Base-Base interactions energy: -2026.157 where: short stacking energy: -880.467 Base-Backbone interact. energy: -4.972 local terms energy: -860.672002 where: bonds (distance) C4'-P energy: -162.156 bonds (distance) P-C4' energy: -166.312 flat angles C4'-P-C4' energy: -173.187 flat angles P-C4'-P energy: -118.050 tors. eta vs tors. theta energy: -240.966 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -3018.274257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.274257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.074257 (E_RNA) where: Base-Base interactions energy: -2008.224 where: short stacking energy: -835.622 Base-Backbone interact. energy: -4.569 local terms energy: -827.281308 where: bonds (distance) C4'-P energy: -145.674 bonds (distance) P-C4' energy: -147.492 flat angles C4'-P-C4' energy: -189.289 flat angles P-C4'-P energy: -109.164 tors. eta vs tors. theta energy: -235.662 Dist. restrs. and SS energy: -178.200 (S_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: 133 Temperature: 1.050000 Total energy: -2866.625409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.625409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.825409 (E_RNA) where: Base-Base interactions energy: -1863.515 where: short stacking energy: -776.741 Base-Backbone interact. energy: -3.574 local terms energy: -835.736600 where: bonds (distance) C4'-P energy: -161.028 bonds (distance) P-C4' energy: -148.965 flat angles C4'-P-C4' energy: -183.532 flat angles P-C4'-P energy: -118.568 tors. eta vs tors. theta energy: -223.644 Dist. restrs. and SS energy: -163.800 (S_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: 133 Temperature: 1.100000 Total energy: -2709.722783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.722783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.722783 (E_RNA) where: Base-Base interactions energy: -1798.999 where: short stacking energy: -753.162 Base-Backbone interact. energy: 2.355 local terms energy: -769.078964 where: bonds (distance) C4'-P energy: -151.843 bonds (distance) P-C4' energy: -161.003 flat angles C4'-P-C4' energy: -164.965 flat angles P-C4'-P energy: -90.740 tors. eta vs tors. theta energy: -200.529 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2487.075529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.075529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.875529 (E_RNA) where: Base-Base interactions energy: -1593.173 where: short stacking energy: -673.154 Base-Backbone interact. energy: -0.824 local terms energy: -714.878226 where: bonds (distance) C4'-P energy: -143.334 bonds (distance) P-C4' energy: -138.553 flat angles C4'-P-C4' energy: -162.706 flat angles P-C4'-P energy: -83.811 tors. eta vs tors. theta energy: -186.474 Dist. restrs. and SS energy: -178.200 (S_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: 133 Temperature: 1.200000 Total energy: -2352.375450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.375450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.975450 (E_RNA) where: Base-Base interactions energy: -1529.700 where: short stacking energy: -658.465 Base-Backbone interact. energy: -3.229 local terms energy: -679.046416 where: bonds (distance) C4'-P energy: -138.846 bonds (distance) P-C4' energy: -145.472 flat angles C4'-P-C4' energy: -165.643 flat angles P-C4'-P energy: -89.257 tors. eta vs tors. theta energy: -139.828 Dist. restrs. and SS energy: -140.400 (S_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: 133 Temperature: 1.250000 Total energy: -2180.779711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.779711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.179711 (E_RNA) where: Base-Base interactions energy: -1343.937 where: short stacking energy: -559.895 Base-Backbone interact. energy: 3.228 local terms energy: -656.470132 where: bonds (distance) C4'-P energy: -121.715 bonds (distance) P-C4' energy: -139.356 flat angles C4'-P-C4' energy: -167.697 flat angles P-C4'-P energy: -101.273 tors. eta vs tors. theta energy: -126.429 Dist. restrs. and SS energy: -183.600 (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: 133 Temperature: 1.300000 Total energy: -1892.680403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.680403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.080403 (E_RNA) where: Base-Base interactions energy: -1107.447 where: short stacking energy: -511.538 Base-Backbone interact. energy: -1.772 local terms energy: -599.861053 where: bonds (distance) C4'-P energy: -131.782 bonds (distance) P-C4' energy: -150.525 flat angles C4'-P-C4' energy: -145.717 flat angles P-C4'-P energy: -69.809 tors. eta vs tors. theta energy: -102.028 Dist. restrs. and SS energy: -183.600 (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: 133 Temperature: 1.350000 Total energy: -1361.890329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1361.890329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.690329 (E_RNA) where: Base-Base interactions energy: -689.398 where: short stacking energy: -325.251 Base-Backbone interact. energy: 5.851 local terms energy: -509.142883 where: bonds (distance) C4'-P energy: -123.899 bonds (distance) P-C4' energy: -134.460 flat angles C4'-P-C4' energy: -128.181 flat angles P-C4'-P energy: -93.885 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -3238.317248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3238.317248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.917248 (E_RNA) where: Base-Base interactions energy: -2144.650 where: short stacking energy: -891.541 Base-Backbone interact. energy: -3.951 local terms energy: -904.315627 where: bonds (distance) C4'-P energy: -167.056 bonds (distance) P-C4' energy: -169.247 flat angles C4'-P-C4' energy: -184.181 flat angles P-C4'-P energy: -135.124 tors. eta vs tors. theta energy: -248.707 Dist. restrs. and SS energy: -185.400 (S_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: 134 Temperature: 0.950000 Total energy: -3023.697333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.697333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.097333 (E_RNA) where: Base-Base interactions energy: -1997.521 where: short stacking energy: -846.487 Base-Backbone interact. energy: -2.173 local terms energy: -858.403168 where: bonds (distance) C4'-P energy: -163.452 bonds (distance) P-C4' energy: -172.062 flat angles C4'-P-C4' energy: -171.279 flat angles P-C4'-P energy: -111.155 tors. eta vs tors. theta energy: -240.455 Dist. restrs. and SS energy: -165.600 (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: 134 Temperature: 1.000000 Total energy: -3026.274438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.274438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.874438 (E_RNA) where: Base-Base interactions energy: -2002.840 where: short stacking energy: -848.476 Base-Backbone interact. energy: 0.105 local terms energy: -847.139977 where: bonds (distance) C4'-P energy: -141.308 bonds (distance) P-C4' energy: -168.498 flat angles C4'-P-C4' energy: -180.230 flat angles P-C4'-P energy: -123.889 tors. eta vs tors. theta energy: -233.214 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2836.336150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2836.336150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.336150 (E_RNA) where: Base-Base interactions energy: -1908.893 where: short stacking energy: -774.180 Base-Backbone interact. energy: -0.694 local terms energy: -764.749132 where: bonds (distance) C4'-P energy: -143.198 bonds (distance) P-C4' energy: -130.223 flat angles C4'-P-C4' energy: -177.749 flat angles P-C4'-P energy: -106.657 tors. eta vs tors. theta energy: -206.922 Dist. restrs. and SS energy: -162.000 (S_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: 134 Temperature: 1.100000 Total energy: -2691.612412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.612412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.212412 (E_RNA) where: Base-Base interactions energy: -1779.494 where: short stacking energy: -730.357 Base-Backbone interact. energy: -4.328 local terms energy: -767.390425 where: bonds (distance) C4'-P energy: -132.078 bonds (distance) P-C4' energy: -160.441 flat angles C4'-P-C4' energy: -171.585 flat angles P-C4'-P energy: -102.597 tors. eta vs tors. theta energy: -200.690 Dist. restrs. and SS energy: -140.400 (S_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: 134 Temperature: 1.150000 Total energy: -2559.118418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.118418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.718418 (E_RNA) where: Base-Base interactions energy: -1626.927 where: short stacking energy: -705.740 Base-Backbone interact. energy: -5.423 local terms energy: -750.368553 where: bonds (distance) C4'-P energy: -129.252 bonds (distance) P-C4' energy: -138.243 flat angles C4'-P-C4' energy: -182.346 flat angles P-C4'-P energy: -116.375 tors. eta vs tors. theta energy: -184.152 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2368.679038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.679038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.879038 (E_RNA) where: Base-Base interactions energy: -1514.243 where: short stacking energy: -630.585 Base-Backbone interact. energy: -3.139 local terms energy: -705.497131 where: bonds (distance) C4'-P energy: -121.256 bonds (distance) P-C4' energy: -154.800 flat angles C4'-P-C4' energy: -168.737 flat angles P-C4'-P energy: -116.541 tors. eta vs tors. theta energy: -144.163 Dist. restrs. and SS energy: -145.800 (S_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: 134 Temperature: 1.250000 Total energy: -2154.245915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.245915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.645915 (E_RNA) where: Base-Base interactions energy: -1302.531 where: short stacking energy: -584.873 Base-Backbone interact. energy: -1.954 local terms energy: -666.161169 where: bonds (distance) C4'-P energy: -144.129 bonds (distance) P-C4' energy: -141.602 flat angles C4'-P-C4' energy: -157.028 flat angles P-C4'-P energy: -102.981 tors. eta vs tors. theta energy: -120.421 Dist. restrs. and SS energy: -183.600 (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: 134 Temperature: 1.300000 Total energy: -1873.965628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.965628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.765628 (E_RNA) where: Base-Base interactions energy: -1109.786 where: short stacking energy: -501.276 Base-Backbone interact. energy: -3.336 local terms energy: -582.643644 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -129.850 flat angles C4'-P-C4' energy: -135.516 flat angles P-C4'-P energy: -100.673 tors. eta vs tors. theta energy: -92.585 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1465.335426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.335426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.135426 (E_RNA) where: Base-Base interactions energy: -813.139 where: short stacking energy: -398.551 Base-Backbone interact. energy: 10.341 local terms energy: -484.336681 where: bonds (distance) C4'-P energy: -119.706 bonds (distance) P-C4' energy: -116.230 flat angles C4'-P-C4' energy: -123.771 flat angles P-C4'-P energy: -83.213 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -3277.515812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.515812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3090.315812 (E_RNA) where: Base-Base interactions energy: -2168.912 where: short stacking energy: -913.673 Base-Backbone interact. energy: -4.418 local terms energy: -916.986154 where: bonds (distance) C4'-P energy: -169.305 bonds (distance) P-C4' energy: -166.416 flat angles C4'-P-C4' energy: -195.956 flat angles P-C4'-P energy: -123.095 tors. eta vs tors. theta energy: -262.214 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -3082.978786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.978786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.778786 (E_RNA) where: Base-Base interactions energy: -2025.197 where: short stacking energy: -864.095 Base-Backbone interact. energy: -2.871 local terms energy: -876.710319 where: bonds (distance) C4'-P energy: -158.413 bonds (distance) P-C4' energy: -165.163 flat angles C4'-P-C4' energy: -183.706 flat angles P-C4'-P energy: -131.919 tors. eta vs tors. theta energy: -237.509 Dist. restrs. and SS energy: -178.200 (S_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: 135 Temperature: 1.000000 Total energy: -3013.939464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.939464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.139464 (E_RNA) where: Base-Base interactions energy: -1994.506 where: short stacking energy: -873.930 Base-Backbone interact. energy: -6.871 local terms energy: -848.762467 where: bonds (distance) C4'-P energy: -150.008 bonds (distance) P-C4' energy: -161.483 flat angles C4'-P-C4' energy: -181.271 flat angles P-C4'-P energy: -113.619 tors. eta vs tors. theta energy: -242.382 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2817.003352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2817.003352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.203352 (E_RNA) where: Base-Base interactions energy: -1855.514 where: short stacking energy: -796.163 Base-Backbone interact. energy: 0.202 local terms energy: -806.891559 where: bonds (distance) C4'-P energy: -160.982 bonds (distance) P-C4' energy: -147.428 flat angles C4'-P-C4' energy: -166.023 flat angles P-C4'-P energy: -111.156 tors. eta vs tors. theta energy: -221.302 Dist. restrs. and SS energy: -154.800 (S_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: 135 Temperature: 1.100000 Total energy: -2699.456624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.456624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.856624 (E_RNA) where: Base-Base interactions energy: -1799.486 where: short stacking energy: -749.270 Base-Backbone interact. energy: -3.666 local terms energy: -757.704535 where: bonds (distance) C4'-P energy: -145.390 bonds (distance) P-C4' energy: -144.622 flat angles C4'-P-C4' energy: -168.740 flat angles P-C4'-P energy: -102.151 tors. eta vs tors. theta energy: -196.801 Dist. restrs. and SS energy: -138.600 (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: 135 Temperature: 1.150000 Total energy: -2521.383208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.383208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.583208 (E_RNA) where: Base-Base interactions energy: -1609.099 where: short stacking energy: -672.312 Base-Backbone interact. energy: 1.133 local terms energy: -740.617166 where: bonds (distance) C4'-P energy: -130.828 bonds (distance) P-C4' energy: -144.710 flat angles C4'-P-C4' energy: -177.138 flat angles P-C4'-P energy: -106.961 tors. eta vs tors. theta energy: -180.980 Dist. restrs. and SS energy: -172.800 (S_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: -2353.825987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.825987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.625987 (E_RNA) where: Base-Base interactions energy: -1530.626 where: short stacking energy: -646.482 Base-Backbone interact. energy: 1.229 local terms energy: -682.228491 where: bonds (distance) C4'-P energy: -137.062 bonds (distance) P-C4' energy: -139.963 flat angles C4'-P-C4' energy: -158.121 flat angles P-C4'-P energy: -98.167 tors. eta vs tors. theta energy: -148.915 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2135.827892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.827892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.827892 (E_RNA) where: Base-Base interactions energy: -1320.078 where: short stacking energy: -580.596 Base-Backbone interact. energy: -1.294 local terms energy: -634.455354 where: bonds (distance) C4'-P energy: -136.129 bonds (distance) P-C4' energy: -138.637 flat angles C4'-P-C4' energy: -143.532 flat angles P-C4'-P energy: -80.250 tors. eta vs tors. theta energy: -135.907 Dist. restrs. and SS energy: -180.000 (S_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: 135 Temperature: 1.300000 Total energy: -1834.265253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.265253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.065253 (E_RNA) where: Base-Base interactions energy: -1077.532 where: short stacking energy: -499.692 Base-Backbone interact. energy: -1.361 local terms energy: -577.171937 where: bonds (distance) C4'-P energy: -119.189 bonds (distance) P-C4' energy: -137.480 flat angles C4'-P-C4' energy: -143.283 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -99.621 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1483.047414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.047414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.447414 (E_RNA) where: Base-Base interactions energy: -768.965 where: short stacking energy: -368.143 Base-Backbone interact. energy: 1.306 local terms energy: -531.787539 where: bonds (distance) C4'-P energy: -118.992 bonds (distance) P-C4' energy: -143.263 flat angles C4'-P-C4' energy: -135.174 flat angles P-C4'-P energy: -93.069 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: -183.600 (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: 136 Temperature: 0.900000 Total energy: -3287.608900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.608900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.208900 (E_RNA) where: Base-Base interactions energy: -2193.762 where: short stacking energy: -913.261 Base-Backbone interact. energy: -3.813 local terms energy: -904.633300 where: bonds (distance) C4'-P energy: -152.495 bonds (distance) P-C4' energy: -165.724 flat angles C4'-P-C4' energy: -195.187 flat angles P-C4'-P energy: -131.995 tors. eta vs tors. theta energy: -259.232 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -3094.977837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.977837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.977837 (E_RNA) where: Base-Base interactions energy: -2051.706 where: short stacking energy: -822.397 Base-Backbone interact. energy: -4.681 local terms energy: -858.590916 where: bonds (distance) C4'-P energy: -164.870 bonds (distance) P-C4' energy: -159.000 flat angles C4'-P-C4' energy: -179.879 flat angles P-C4'-P energy: -115.313 tors. eta vs tors. theta energy: -239.529 Dist. restrs. and SS energy: -180.000 (S_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: 136 Temperature: 1.000000 Total energy: -3034.567406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.567406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.567406 (E_RNA) where: Base-Base interactions energy: -2034.310 where: short stacking energy: -840.040 Base-Backbone interact. energy: -5.167 local terms energy: -833.090570 where: bonds (distance) C4'-P energy: -156.639 bonds (distance) P-C4' energy: -153.437 flat angles C4'-P-C4' energy: -179.038 flat angles P-C4'-P energy: -107.942 tors. eta vs tors. theta energy: -236.035 Dist. restrs. and SS energy: -162.000 (S_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: 136 Temperature: 1.050000 Total energy: -2874.698303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2874.698303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.498303 (E_RNA) where: Base-Base interactions energy: -1881.180 where: short stacking energy: -810.428 Base-Backbone interact. energy: -3.326 local terms energy: -829.992873 where: bonds (distance) C4'-P energy: -144.232 bonds (distance) P-C4' energy: -160.399 flat angles C4'-P-C4' energy: -179.590 flat angles P-C4'-P energy: -122.237 tors. eta vs tors. theta energy: -223.534 Dist. restrs. and SS energy: -160.200 (S_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: 136 Temperature: 1.100000 Total energy: -2712.509897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.509897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.309897 (E_RNA) where: Base-Base interactions energy: -1808.588 where: short stacking energy: -755.738 Base-Backbone interact. energy: -2.807 local terms energy: -758.914296 where: bonds (distance) C4'-P energy: -118.982 bonds (distance) P-C4' energy: -153.892 flat angles C4'-P-C4' energy: -176.636 flat angles P-C4'-P energy: -106.358 tors. eta vs tors. theta energy: -203.046 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2488.878481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.878481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.678481 (E_RNA) where: Base-Base interactions energy: -1583.763 where: short stacking energy: -688.590 Base-Backbone interact. energy: -3.237 local terms energy: -723.678634 where: bonds (distance) C4'-P energy: -133.910 bonds (distance) P-C4' energy: -151.127 flat angles C4'-P-C4' energy: -156.606 flat angles P-C4'-P energy: -100.906 tors. eta vs tors. theta energy: -181.129 Dist. restrs. and SS energy: -178.200 (S_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: 136 Temperature: 1.200000 Total energy: -2258.341928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.341928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.141928 (E_RNA) where: Base-Base interactions energy: -1404.824 where: short stacking energy: -629.962 Base-Backbone interact. energy: -0.128 local terms energy: -711.190386 where: bonds (distance) C4'-P energy: -132.813 bonds (distance) P-C4' energy: -170.817 flat angles C4'-P-C4' energy: -158.094 flat angles P-C4'-P energy: -93.787 tors. eta vs tors. theta energy: -155.679 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2122.625726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.625726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.025726 (E_RNA) where: Base-Base interactions energy: -1247.059 where: short stacking energy: -542.777 Base-Backbone interact. energy: -2.997 local terms energy: -688.970502 where: bonds (distance) C4'-P energy: -137.397 bonds (distance) P-C4' energy: -147.055 flat angles C4'-P-C4' energy: -168.125 flat angles P-C4'-P energy: -90.244 tors. eta vs tors. theta energy: -146.149 Dist. restrs. and SS energy: -183.600 (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: 136 Temperature: 1.300000 Total energy: -1860.628521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.628521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.828521 (E_RNA) where: Base-Base interactions energy: -1121.718 where: short stacking energy: -500.370 Base-Backbone interact. energy: 4.208 local terms energy: -561.318711 where: bonds (distance) C4'-P energy: -102.698 bonds (distance) P-C4' energy: -150.567 flat angles C4'-P-C4' energy: -140.525 flat angles P-C4'-P energy: -71.808 tors. eta vs tors. theta energy: -95.721 Dist. restrs. and SS energy: -181.800 (S_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: -1397.044880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.044880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.644880 (E_RNA) where: Base-Base interactions energy: -749.253 where: short stacking energy: -338.425 Base-Backbone interact. energy: 3.506 local terms energy: -474.897686 where: bonds (distance) C4'-P energy: -138.421 bonds (distance) P-C4' energy: -152.705 flat angles C4'-P-C4' energy: -124.585 flat angles P-C4'-P energy: -38.313 tors. eta vs tors. theta energy: -20.874 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -3274.646084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.646084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.446084 (E_RNA) where: Base-Base interactions energy: -2184.230 where: short stacking energy: -906.511 Base-Backbone interact. energy: -3.412 local terms energy: -899.803710 where: bonds (distance) C4'-P energy: -161.023 bonds (distance) P-C4' energy: -163.773 flat angles C4'-P-C4' energy: -200.839 flat angles P-C4'-P energy: -128.883 tors. eta vs tors. theta energy: -245.287 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -3096.097670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.097670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.097670 (E_RNA) where: Base-Base interactions energy: -2025.879 where: short stacking energy: -847.669 Base-Backbone interact. energy: -5.012 local terms energy: -885.207102 where: bonds (distance) C4'-P energy: -160.646 bonds (distance) P-C4' energy: -167.306 flat angles C4'-P-C4' energy: -193.838 flat angles P-C4'-P energy: -128.073 tors. eta vs tors. theta energy: -235.344 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2967.391027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.391027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.791027 (E_RNA) where: Base-Base interactions energy: -1961.231 where: short stacking energy: -821.688 Base-Backbone interact. energy: -7.775 local terms energy: -832.784425 where: bonds (distance) C4'-P energy: -156.816 bonds (distance) P-C4' energy: -162.861 flat angles C4'-P-C4' energy: -176.594 flat angles P-C4'-P energy: -110.120 tors. eta vs tors. theta energy: -226.394 Dist. restrs. and SS energy: -165.600 (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: 137 Temperature: 1.050000 Total energy: -2885.397811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2885.397811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.197811 (E_RNA) where: Base-Base interactions energy: -1914.380 where: short stacking energy: -800.574 Base-Backbone interact. energy: -3.199 local terms energy: -807.618935 where: bonds (distance) C4'-P energy: -155.033 bonds (distance) P-C4' energy: -152.409 flat angles C4'-P-C4' energy: -170.924 flat angles P-C4'-P energy: -105.509 tors. eta vs tors. theta energy: -223.744 Dist. restrs. and SS energy: -160.200 (S_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: 137 Temperature: 1.100000 Total energy: -2697.350227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.350227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.950227 (E_RNA) where: Base-Base interactions energy: -1802.584 where: short stacking energy: -746.334 Base-Backbone interact. energy: -5.466 local terms energy: -748.900074 where: bonds (distance) C4'-P energy: -146.530 bonds (distance) P-C4' energy: -128.305 flat angles C4'-P-C4' energy: -169.521 flat angles P-C4'-P energy: -105.246 tors. eta vs tors. theta energy: -199.298 Dist. restrs. and SS energy: -140.400 (S_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: 137 Temperature: 1.150000 Total energy: -2528.966959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.966959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.966959 (E_RNA) where: Base-Base interactions energy: -1634.269 where: short stacking energy: -673.218 Base-Backbone interact. energy: -1.469 local terms energy: -713.229235 where: bonds (distance) C4'-P energy: -132.505 bonds (distance) P-C4' energy: -131.382 flat angles C4'-P-C4' energy: -165.061 flat angles P-C4'-P energy: -101.818 tors. eta vs tors. theta energy: -182.464 Dist. restrs. and SS energy: -180.000 (S_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: 137 Temperature: 1.200000 Total energy: -2264.224945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.224945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.624945 (E_RNA) where: Base-Base interactions energy: -1453.207 where: short stacking energy: -611.253 Base-Backbone interact. energy: -3.741 local terms energy: -668.676998 where: bonds (distance) C4'-P energy: -148.139 bonds (distance) P-C4' energy: -140.140 flat angles C4'-P-C4' energy: -155.091 flat angles P-C4'-P energy: -81.779 tors. eta vs tors. theta energy: -143.528 Dist. restrs. and SS energy: -138.600 (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: 137 Temperature: 1.250000 Total energy: -2189.223937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.223937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.823937 (E_RNA) where: Base-Base interactions energy: -1340.915 where: short stacking energy: -596.433 Base-Backbone interact. energy: 0.653 local terms energy: -672.561548 where: bonds (distance) C4'-P energy: -142.228 bonds (distance) P-C4' energy: -140.535 flat angles C4'-P-C4' energy: -148.945 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -137.793 Dist. restrs. and SS energy: -176.400 (S_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: 137 Temperature: 1.300000 Total energy: -1805.895935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.895935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.495935 (E_RNA) where: Base-Base interactions energy: -1046.195 where: short stacking energy: -471.753 Base-Backbone interact. energy: 1.958 local terms energy: -576.258711 where: bonds (distance) C4'-P energy: -146.590 bonds (distance) P-C4' energy: -136.766 flat angles C4'-P-C4' energy: -104.193 flat angles P-C4'-P energy: -98.972 tors. eta vs tors. theta energy: -89.739 Dist. restrs. and SS energy: -185.400 (S_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: -1417.470443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.470443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.070443 (E_RNA) where: Base-Base interactions energy: -764.297 where: short stacking energy: -367.358 Base-Backbone interact. energy: 0.889 local terms energy: -468.662859 where: bonds (distance) C4'-P energy: -120.737 bonds (distance) P-C4' energy: -139.676 flat angles C4'-P-C4' energy: -102.800 flat angles P-C4'-P energy: -64.414 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -3277.104158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3277.104158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.904158 (E_RNA) where: Base-Base interactions energy: -2178.301 where: short stacking energy: -888.028 Base-Backbone interact. energy: -3.674 local terms energy: -907.929466 where: bonds (distance) C4'-P energy: -155.150 bonds (distance) P-C4' energy: -174.670 flat angles C4'-P-C4' energy: -200.451 flat angles P-C4'-P energy: -129.875 tors. eta vs tors. theta energy: -247.784 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -3112.866033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.866033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.466033 (E_RNA) where: Base-Base interactions energy: -2055.115 where: short stacking energy: -884.689 Base-Backbone interact. energy: -2.827 local terms energy: -878.524469 where: bonds (distance) C4'-P energy: -146.624 bonds (distance) P-C4' energy: -173.782 flat angles C4'-P-C4' energy: -184.414 flat angles P-C4'-P energy: -128.057 tors. eta vs tors. theta energy: -245.647 Dist. restrs. and SS energy: -176.400 (S_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: 138 Temperature: 1.000000 Total energy: -2915.595283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.595283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.595283 (E_RNA) where: Base-Base interactions energy: -1949.136 where: short stacking energy: -807.521 Base-Backbone interact. energy: -3.439 local terms energy: -810.020358 where: bonds (distance) C4'-P energy: -148.867 bonds (distance) P-C4' energy: -149.664 flat angles C4'-P-C4' energy: -177.579 flat angles P-C4'-P energy: -116.560 tors. eta vs tors. theta energy: -217.351 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2905.578760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.578760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.578760 (E_RNA) where: Base-Base interactions energy: -1922.180 where: short stacking energy: -808.591 Base-Backbone interact. energy: 4.173 local terms energy: -825.572073 where: bonds (distance) C4'-P energy: -153.392 bonds (distance) P-C4' energy: -164.227 flat angles C4'-P-C4' energy: -178.051 flat angles P-C4'-P energy: -100.615 tors. eta vs tors. theta energy: -229.287 Dist. restrs. and SS energy: -162.000 (S_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: 138 Temperature: 1.100000 Total energy: -2696.184241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.184241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.184241 (E_RNA) where: Base-Base interactions energy: -1804.224 where: short stacking energy: -733.944 Base-Backbone interact. energy: -4.146 local terms energy: -743.814710 where: bonds (distance) C4'-P energy: -139.757 bonds (distance) P-C4' energy: -135.263 flat angles C4'-P-C4' energy: -167.974 flat angles P-C4'-P energy: -103.448 tors. eta vs tors. theta energy: -197.372 Dist. restrs. and SS energy: -144.000 (S_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: 138 Temperature: 1.150000 Total energy: -2586.554690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.554690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.754690 (E_RNA) where: Base-Base interactions energy: -1696.005 where: short stacking energy: -742.860 Base-Backbone interact. energy: 2.281 local terms energy: -720.030086 where: bonds (distance) C4'-P energy: -133.721 bonds (distance) P-C4' energy: -122.431 flat angles C4'-P-C4' energy: -158.722 flat angles P-C4'-P energy: -113.072 tors. eta vs tors. theta energy: -192.085 Dist. restrs. and SS energy: -172.800 (S_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: 138 Temperature: 1.200000 Total energy: -2249.669887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.669887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.269887 (E_RNA) where: Base-Base interactions energy: -1452.669 where: short stacking energy: -629.839 Base-Backbone interact. energy: -2.300 local terms energy: -654.300459 where: bonds (distance) C4'-P energy: -142.946 bonds (distance) P-C4' energy: -141.346 flat angles C4'-P-C4' energy: -145.753 flat angles P-C4'-P energy: -77.819 tors. eta vs tors. theta energy: -146.437 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2172.459842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.459842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.059842 (E_RNA) where: Base-Base interactions energy: -1298.663 where: short stacking energy: -579.309 Base-Backbone interact. energy: 2.731 local terms energy: -691.127786 where: bonds (distance) C4'-P energy: -143.662 bonds (distance) P-C4' energy: -155.698 flat angles C4'-P-C4' energy: -139.442 flat angles P-C4'-P energy: -88.074 tors. eta vs tors. theta energy: -164.252 Dist. restrs. and SS energy: -185.400 (S_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: 138 Temperature: 1.300000 Total energy: -1906.084696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.084696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.884696 (E_RNA) where: Base-Base interactions energy: -1088.077 where: short stacking energy: -466.988 Base-Backbone interact. energy: -3.080 local terms energy: -636.727275 where: bonds (distance) C4'-P energy: -147.227 bonds (distance) P-C4' energy: -154.873 flat angles C4'-P-C4' energy: -138.573 flat angles P-C4'-P energy: -104.664 tors. eta vs tors. theta energy: -91.390 Dist. restrs. and SS energy: -178.200 (S_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: 138 Temperature: 1.350000 Total energy: -1392.571045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1392.571045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1208.971045 (E_RNA) where: Base-Base interactions energy: -724.491 where: short stacking energy: -327.827 Base-Backbone interact. energy: 0.320 local terms energy: -484.800025 where: bonds (distance) C4'-P energy: -137.972 bonds (distance) P-C4' energy: -143.529 flat angles C4'-P-C4' energy: -132.574 flat angles P-C4'-P energy: -62.230 tors. eta vs tors. theta energy: -8.495 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -3255.472787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3255.472787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.072787 (E_RNA) where: Base-Base interactions energy: -2164.870 where: short stacking energy: -890.982 Base-Backbone interact. energy: -3.180 local terms energy: -902.022803 where: bonds (distance) C4'-P energy: -168.996 bonds (distance) P-C4' energy: -161.842 flat angles C4'-P-C4' energy: -188.475 flat angles P-C4'-P energy: -135.815 tors. eta vs tors. theta energy: -246.894 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -3119.565576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.565576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.365576 (E_RNA) where: Base-Base interactions energy: -2076.292 where: short stacking energy: -871.308 Base-Backbone interact. energy: -2.076 local terms energy: -862.997035 where: bonds (distance) C4'-P energy: -153.470 bonds (distance) P-C4' energy: -157.875 flat angles C4'-P-C4' energy: -191.212 flat angles P-C4'-P energy: -118.035 tors. eta vs tors. theta energy: -242.404 Dist. restrs. and SS energy: -178.200 (S_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: 139 Temperature: 1.000000 Total energy: -2970.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.096271 (E_RNA) where: Base-Base interactions energy: -1940.358 where: short stacking energy: -806.519 Base-Backbone interact. energy: -3.653 local terms energy: -863.085293 where: bonds (distance) C4'-P energy: -167.681 bonds (distance) P-C4' energy: -176.612 flat angles C4'-P-C4' energy: -182.714 flat angles P-C4'-P energy: -111.880 tors. eta vs tors. theta energy: -224.198 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2913.344520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2913.344520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.344520 (E_RNA) where: Base-Base interactions energy: -1934.378 where: short stacking energy: -833.137 Base-Backbone interact. energy: -0.258 local terms energy: -816.708458 where: bonds (distance) C4'-P energy: -124.796 bonds (distance) P-C4' energy: -152.105 flat angles C4'-P-C4' energy: -175.371 flat angles P-C4'-P energy: -117.730 tors. eta vs tors. theta energy: -246.708 Dist. restrs. and SS energy: -162.000 (S_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: 139 Temperature: 1.100000 Total energy: -2682.437755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.437755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.437755 (E_RNA) where: Base-Base interactions energy: -1780.930 where: short stacking energy: -762.648 Base-Backbone interact. energy: -4.123 local terms energy: -753.384360 where: bonds (distance) C4'-P energy: -141.080 bonds (distance) P-C4' energy: -162.190 flat angles C4'-P-C4' energy: -152.450 flat angles P-C4'-P energy: -97.954 tors. eta vs tors. theta energy: -199.710 Dist. restrs. and SS energy: -144.000 (S_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: 139 Temperature: 1.150000 Total energy: -2561.052527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.052527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.852527 (E_RNA) where: Base-Base interactions energy: -1630.576 where: short stacking energy: -672.905 Base-Backbone interact. energy: -4.924 local terms energy: -747.352684 where: bonds (distance) C4'-P energy: -147.616 bonds (distance) P-C4' energy: -146.033 flat angles C4'-P-C4' energy: -157.678 flat angles P-C4'-P energy: -110.551 tors. eta vs tors. theta energy: -185.474 Dist. restrs. and SS energy: -178.200 (S_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: 139 Temperature: 1.200000 Total energy: -2201.654664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.654664 (E_RNA) where: Base-Base interactions energy: -1411.085 where: short stacking energy: -580.532 Base-Backbone interact. energy: -1.575 local terms energy: -653.994620 where: bonds (distance) C4'-P energy: -150.529 bonds (distance) P-C4' energy: -144.907 flat angles C4'-P-C4' energy: -154.722 flat angles P-C4'-P energy: -69.222 tors. eta vs tors. theta energy: -134.616 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2184.359907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.359907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.159907 (E_RNA) where: Base-Base interactions energy: -1328.479 where: short stacking energy: -601.619 Base-Backbone interact. energy: -3.400 local terms energy: -665.281265 where: bonds (distance) C4'-P energy: -135.913 bonds (distance) P-C4' energy: -133.468 flat angles C4'-P-C4' energy: -147.787 flat angles P-C4'-P energy: -109.220 tors. eta vs tors. theta energy: -138.893 Dist. restrs. and SS energy: -187.200 (S_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: -1907.777663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.777663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.177663 (E_RNA) where: Base-Base interactions energy: -1182.387 where: short stacking energy: -534.233 Base-Backbone interact. energy: -0.080 local terms energy: -541.710361 where: bonds (distance) C4'-P energy: -119.480 bonds (distance) P-C4' energy: -123.126 flat angles C4'-P-C4' energy: -127.221 flat angles P-C4'-P energy: -70.724 tors. eta vs tors. theta energy: -101.159 Dist. restrs. and SS energy: -183.600 (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: 139 Temperature: 1.350000 Total energy: -1374.920127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1374.920127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1189.520127 (E_RNA) where: Base-Base interactions energy: -683.259 where: short stacking energy: -335.511 Base-Backbone interact. energy: 1.026 local terms energy: -507.286848 where: bonds (distance) C4'-P energy: -144.239 bonds (distance) P-C4' energy: -131.940 flat angles C4'-P-C4' energy: -135.636 flat angles P-C4'-P energy: -76.236 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -3241.208527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.208527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.008527 (E_RNA) where: Base-Base interactions energy: -2159.184 where: short stacking energy: -901.025 Base-Backbone interact. energy: -3.241 local terms energy: -891.583832 where: bonds (distance) C4'-P energy: -148.598 bonds (distance) P-C4' energy: -165.786 flat angles C4'-P-C4' energy: -183.550 flat angles P-C4'-P energy: -138.660 tors. eta vs tors. theta energy: -254.990 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -3122.997522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3122.997522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.797522 (E_RNA) where: Base-Base interactions energy: -2058.787 where: short stacking energy: -842.054 Base-Backbone interact. energy: -5.133 local terms energy: -880.877443 where: bonds (distance) C4'-P energy: -144.162 bonds (distance) P-C4' energy: -167.629 flat angles C4'-P-C4' energy: -194.396 flat angles P-C4'-P energy: -133.285 tors. eta vs tors. theta energy: -241.406 Dist. restrs. and SS energy: -178.200 (S_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: -3004.788090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.788090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.588090 (E_RNA) where: Base-Base interactions energy: -1980.491 where: short stacking energy: -840.517 Base-Backbone interact. energy: 3.540 local terms energy: -867.637466 where: bonds (distance) C4'-P energy: -166.516 bonds (distance) P-C4' energy: -171.592 flat angles C4'-P-C4' energy: -184.167 flat angles P-C4'-P energy: -109.435 tors. eta vs tors. theta energy: -235.927 Dist. restrs. and SS energy: -160.200 (S_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: 140 Temperature: 1.050000 Total energy: -2840.932321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.932321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.332321 (E_RNA) where: Base-Base interactions energy: -1868.507 where: short stacking energy: -805.605 Base-Backbone interact. energy: 5.049 local terms energy: -811.874106 where: bonds (distance) C4'-P energy: -143.556 bonds (distance) P-C4' energy: -139.275 flat angles C4'-P-C4' energy: -187.718 flat angles P-C4'-P energy: -112.755 tors. eta vs tors. theta energy: -228.571 Dist. restrs. and SS energy: -165.600 (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: 140 Temperature: 1.100000 Total energy: -2734.070984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.070984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.870984 (E_RNA) where: Base-Base interactions energy: -1814.915 where: short stacking energy: -783.165 Base-Backbone interact. energy: 3.417 local terms energy: -780.373095 where: bonds (distance) C4'-P energy: -150.017 bonds (distance) P-C4' energy: -160.005 flat angles C4'-P-C4' energy: -153.796 flat angles P-C4'-P energy: -101.053 tors. eta vs tors. theta energy: -215.501 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2569.116030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.116030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.516030 (E_RNA) where: Base-Base interactions energy: -1664.645 where: short stacking energy: -696.922 Base-Backbone interact. energy: 1.069 local terms energy: -730.939614 where: bonds (distance) C4'-P energy: -143.799 bonds (distance) P-C4' energy: -147.947 flat angles C4'-P-C4' energy: -161.150 flat angles P-C4'-P energy: -93.201 tors. eta vs tors. theta energy: -184.844 Dist. restrs. and SS energy: -174.600 (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: 140 Temperature: 1.200000 Total energy: -2251.709779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.709779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.509779 (E_RNA) where: Base-Base interactions energy: -1394.590 where: short stacking energy: -624.424 Base-Backbone interact. energy: -2.426 local terms energy: -676.494084 where: bonds (distance) C4'-P energy: -127.647 bonds (distance) P-C4' energy: -152.863 flat angles C4'-P-C4' energy: -168.861 flat angles P-C4'-P energy: -93.759 tors. eta vs tors. theta energy: -133.365 Dist. restrs. and SS energy: -178.200 (S_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: 140 Temperature: 1.250000 Total energy: -2169.878027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.878027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.678027 (E_RNA) where: Base-Base interactions energy: -1374.834 where: short stacking energy: -602.133 Base-Backbone interact. energy: -2.366 local terms energy: -650.477841 where: bonds (distance) C4'-P energy: -126.097 bonds (distance) P-C4' energy: -144.352 flat angles C4'-P-C4' energy: -138.179 flat angles P-C4'-P energy: -104.853 tors. eta vs tors. theta energy: -136.996 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1862.938459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.938459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.138459 (E_RNA) where: Base-Base interactions energy: -1104.583 where: short stacking energy: -460.405 Base-Backbone interact. energy: -5.343 local terms energy: -571.212765 where: bonds (distance) C4'-P energy: -143.399 bonds (distance) P-C4' energy: -136.736 flat angles C4'-P-C4' energy: -133.878 flat angles P-C4'-P energy: -72.856 tors. eta vs tors. theta energy: -84.343 Dist. restrs. and SS energy: -181.800 (S_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: 140 Temperature: 1.350000 Total energy: -1438.613389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.613389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.613389 (E_RNA) where: Base-Base interactions energy: -733.143 where: short stacking energy: -362.119 Base-Backbone interact. energy: -3.180 local terms energy: -522.290342 where: bonds (distance) C4'-P energy: -150.226 bonds (distance) P-C4' energy: -129.992 flat angles C4'-P-C4' energy: -128.102 flat angles P-C4'-P energy: -83.835 tors. eta vs tors. theta energy: -30.135 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -3313.381964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.381964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.181964 (E_RNA) where: Base-Base interactions energy: -2202.862 where: short stacking energy: -927.915 Base-Backbone interact. energy: -5.507 local terms energy: -917.813482 where: bonds (distance) C4'-P energy: -161.854 bonds (distance) P-C4' energy: -177.858 flat angles C4'-P-C4' energy: -183.962 flat angles P-C4'-P energy: -140.314 tors. eta vs tors. theta energy: -253.824 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -3102.806027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.806027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.606027 (E_RNA) where: Base-Base interactions energy: -2065.622 where: short stacking energy: -852.224 Base-Backbone interact. energy: -3.906 local terms energy: -855.077883 where: bonds (distance) C4'-P energy: -152.640 bonds (distance) P-C4' energy: -168.752 flat angles C4'-P-C4' energy: -177.563 flat angles P-C4'-P energy: -126.601 tors. eta vs tors. theta energy: -229.521 Dist. restrs. and SS energy: -178.200 (S_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: -2957.142004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.142004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.742004 (E_RNA) where: Base-Base interactions energy: -1941.777 where: short stacking energy: -812.557 Base-Backbone interact. energy: -5.201 local terms energy: -851.764207 where: bonds (distance) C4'-P energy: -165.999 bonds (distance) P-C4' energy: -177.606 flat angles C4'-P-C4' energy: -182.842 flat angles P-C4'-P energy: -110.970 tors. eta vs tors. theta energy: -214.347 Dist. restrs. and SS energy: -158.400 (S_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: 141 Temperature: 1.050000 Total energy: -2881.968016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2881.968016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.968016 (E_RNA) where: Base-Base interactions energy: -1877.501 where: short stacking energy: -836.582 Base-Backbone interact. energy: -5.333 local terms energy: -837.134600 where: bonds (distance) C4'-P energy: -149.657 bonds (distance) P-C4' energy: -145.375 flat angles C4'-P-C4' energy: -195.561 flat angles P-C4'-P energy: -122.436 tors. eta vs tors. theta energy: -224.105 Dist. restrs. and SS energy: -162.000 (S_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: -2737.707392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.707392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.707392 (E_RNA) where: Base-Base interactions energy: -1836.319 where: short stacking energy: -776.737 Base-Backbone interact. energy: -6.591 local terms energy: -750.797709 where: bonds (distance) C4'-P energy: -143.229 bonds (distance) P-C4' energy: -130.749 flat angles C4'-P-C4' energy: -167.729 flat angles P-C4'-P energy: -103.570 tors. eta vs tors. theta energy: -205.521 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2554.085467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.085467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.485467 (E_RNA) where: Base-Base interactions energy: -1630.184 where: short stacking energy: -694.346 Base-Backbone interact. energy: -1.751 local terms energy: -747.549848 where: bonds (distance) C4'-P energy: -143.957 bonds (distance) P-C4' energy: -148.936 flat angles C4'-P-C4' energy: -164.335 flat angles P-C4'-P energy: -108.478 tors. eta vs tors. theta energy: -181.845 Dist. restrs. and SS energy: -174.600 (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: 141 Temperature: 1.200000 Total energy: -2286.974595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.974595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.374595 (E_RNA) where: Base-Base interactions energy: -1420.239 where: short stacking energy: -629.995 Base-Backbone interact. energy: -3.709 local terms energy: -679.426621 where: bonds (distance) C4'-P energy: -137.394 bonds (distance) P-C4' energy: -133.991 flat angles C4'-P-C4' energy: -155.013 flat angles P-C4'-P energy: -98.123 tors. eta vs tors. theta energy: -154.905 Dist. restrs. and SS energy: -183.600 (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: 141 Temperature: 1.250000 Total energy: -2147.846958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.846958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.846958 (E_RNA) where: Base-Base interactions energy: -1371.481 where: short stacking energy: -585.467 Base-Backbone interact. energy: 0.174 local terms energy: -632.540384 where: bonds (distance) C4'-P energy: -138.206 bonds (distance) P-C4' energy: -107.441 flat angles C4'-P-C4' energy: -155.026 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -139.161 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1920.041772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.041772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.441772 (E_RNA) where: Base-Base interactions energy: -1130.341 where: short stacking energy: -490.801 Base-Backbone interact. energy: 5.588 local terms energy: -611.688354 where: bonds (distance) C4'-P energy: -140.817 bonds (distance) P-C4' energy: -144.184 flat angles C4'-P-C4' energy: -133.971 flat angles P-C4'-P energy: -86.536 tors. eta vs tors. theta energy: -106.179 Dist. restrs. and SS energy: -183.600 (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: 141 Temperature: 1.350000 Total energy: -1415.019125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.019125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.419125 (E_RNA) where: Base-Base interactions energy: -721.547 where: short stacking energy: -346.023 Base-Backbone interact. energy: -5.686 local terms energy: -504.185262 where: bonds (distance) C4'-P energy: -132.471 bonds (distance) P-C4' energy: -143.911 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -84.296 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: -183.600 (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: 142 Temperature: 0.900000 Total energy: -3286.510553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3286.510553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.910553 (E_RNA) where: Base-Base interactions energy: -2190.410 where: short stacking energy: -904.970 Base-Backbone interact. energy: -6.340 local terms energy: -906.159872 where: bonds (distance) C4'-P energy: -163.865 bonds (distance) P-C4' energy: -173.221 flat angles C4'-P-C4' energy: -190.245 flat angles P-C4'-P energy: -118.320 tors. eta vs tors. theta energy: -260.509 Dist. restrs. and SS energy: -183.600 (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: 142 Temperature: 0.950000 Total energy: -3107.587174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.587174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.787174 (E_RNA) where: Base-Base interactions energy: -2043.808 where: short stacking energy: -857.439 Base-Backbone interact. energy: 0.597 local terms energy: -891.575924 where: bonds (distance) C4'-P energy: -175.029 bonds (distance) P-C4' energy: -161.341 flat angles C4'-P-C4' energy: -184.066 flat angles P-C4'-P energy: -136.882 tors. eta vs tors. theta energy: -234.258 Dist. restrs. and SS energy: -172.800 (S_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: -2996.239772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.239772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.439772 (E_RNA) where: Base-Base interactions energy: -1969.896 where: short stacking energy: -839.062 Base-Backbone interact. energy: -2.769 local terms energy: -850.774756 where: bonds (distance) C4'-P energy: -152.910 bonds (distance) P-C4' energy: -168.761 flat angles C4'-P-C4' energy: -177.746 flat angles P-C4'-P energy: -113.630 tors. eta vs tors. theta energy: -237.728 Dist. restrs. and SS energy: -172.800 (S_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: 142 Temperature: 1.050000 Total energy: -2860.339672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.339672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.739672 (E_RNA) where: Base-Base interactions energy: -1877.620 where: short stacking energy: -817.010 Base-Backbone interact. energy: 2.313 local terms energy: -819.431887 where: bonds (distance) C4'-P energy: -154.202 bonds (distance) P-C4' energy: -149.150 flat angles C4'-P-C4' energy: -164.139 flat angles P-C4'-P energy: -124.156 tors. eta vs tors. theta energy: -227.785 Dist. restrs. and SS energy: -165.600 (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: 142 Temperature: 1.100000 Total energy: -2731.243460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.243460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.243460 (E_RNA) where: Base-Base interactions energy: -1813.223 where: short stacking energy: -779.854 Base-Backbone interact. energy: -0.460 local terms energy: -773.560671 where: bonds (distance) C4'-P energy: -151.372 bonds (distance) P-C4' energy: -148.561 flat angles C4'-P-C4' energy: -175.708 flat angles P-C4'-P energy: -94.242 tors. eta vs tors. theta energy: -203.678 Dist. restrs. and SS energy: -144.000 (S_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: 142 Temperature: 1.150000 Total energy: -2577.641757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.641757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.241757 (E_RNA) where: Base-Base interactions energy: -1667.414 where: short stacking energy: -722.107 Base-Backbone interact. energy: -0.032 local terms energy: -733.795317 where: bonds (distance) C4'-P energy: -135.140 bonds (distance) P-C4' energy: -157.097 flat angles C4'-P-C4' energy: -164.662 flat angles P-C4'-P energy: -100.195 tors. eta vs tors. theta energy: -176.702 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2308.312254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.312254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.712254 (E_RNA) where: Base-Base interactions energy: -1410.699 where: short stacking energy: -630.430 Base-Backbone interact. energy: -3.511 local terms energy: -710.502456 where: bonds (distance) C4'-P energy: -160.729 bonds (distance) P-C4' energy: -131.772 flat angles C4'-P-C4' energy: -160.697 flat angles P-C4'-P energy: -107.467 tors. eta vs tors. theta energy: -149.838 Dist. restrs. and SS energy: -183.600 (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: 142 Temperature: 1.250000 Total energy: -2153.145030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.145030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.345030 (E_RNA) where: Base-Base interactions energy: -1375.860 where: short stacking energy: -619.358 Base-Backbone interact. energy: -4.075 local terms energy: -636.409428 where: bonds (distance) C4'-P energy: -114.838 bonds (distance) P-C4' energy: -142.948 flat angles C4'-P-C4' energy: -141.352 flat angles P-C4'-P energy: -95.253 tors. eta vs tors. theta energy: -142.018 Dist. restrs. and SS energy: -136.800 (S_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: -1890.672368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.672368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.872368 (E_RNA) where: Base-Base interactions energy: -1086.042 where: short stacking energy: -452.479 Base-Backbone interact. energy: -4.053 local terms energy: -618.778044 where: bonds (distance) C4'-P energy: -135.204 bonds (distance) P-C4' energy: -164.189 flat angles C4'-P-C4' energy: -133.863 flat angles P-C4'-P energy: -106.300 tors. eta vs tors. theta energy: -79.223 Dist. restrs. and SS energy: -181.800 (S_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: 142 Temperature: 1.350000 Total energy: -1409.576620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.576620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1225.976620 (E_RNA) where: Base-Base interactions energy: -755.327 where: short stacking energy: -375.229 Base-Backbone interact. energy: 0.254 local terms energy: -470.903018 where: bonds (distance) C4'-P energy: -129.272 bonds (distance) P-C4' energy: -114.391 flat angles C4'-P-C4' energy: -121.985 flat angles P-C4'-P energy: -72.239 tors. eta vs tors. theta energy: -33.017 Dist. restrs. and SS energy: -183.600 (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: 143 Temperature: 0.900000 Total energy: -3282.129028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3282.129028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.929028 (E_RNA) where: Base-Base interactions energy: -2180.013 where: short stacking energy: -901.666 Base-Backbone interact. energy: -4.580 local terms energy: -910.335791 where: bonds (distance) C4'-P energy: -168.979 bonds (distance) P-C4' energy: -173.024 flat angles C4'-P-C4' energy: -188.312 flat angles P-C4'-P energy: -130.784 tors. eta vs tors. theta energy: -249.236 Dist. restrs. and SS energy: -187.200 (S_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: -3077.675730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.675730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.675730 (E_RNA) where: Base-Base interactions energy: -2037.611 where: short stacking energy: -834.807 Base-Backbone interact. energy: -1.865 local terms energy: -867.200095 where: bonds (distance) C4'-P energy: -168.726 bonds (distance) P-C4' energy: -151.999 flat angles C4'-P-C4' energy: -190.681 flat angles P-C4'-P energy: -123.925 tors. eta vs tors. theta energy: -231.870 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -3031.421684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.421684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.021684 (E_RNA) where: Base-Base interactions energy: -2018.848 where: short stacking energy: -851.934 Base-Backbone interact. energy: -4.070 local terms energy: -832.104162 where: bonds (distance) C4'-P energy: -137.127 bonds (distance) P-C4' energy: -161.921 flat angles C4'-P-C4' energy: -184.821 flat angles P-C4'-P energy: -109.898 tors. eta vs tors. theta energy: -238.338 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2839.757663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2839.757663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.757663 (E_RNA) where: Base-Base interactions energy: -1847.289 where: short stacking energy: -802.198 Base-Backbone interact. energy: -1.826 local terms energy: -828.642292 where: bonds (distance) C4'-P energy: -155.380 bonds (distance) P-C4' energy: -148.193 flat angles C4'-P-C4' energy: -172.105 flat angles P-C4'-P energy: -121.240 tors. eta vs tors. theta energy: -231.725 Dist. restrs. and SS energy: -162.000 (S_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: 143 Temperature: 1.100000 Total energy: -2774.788437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.788437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.588437 (E_RNA) where: Base-Base interactions energy: -1871.383 where: short stacking energy: -754.683 Base-Backbone interact. energy: -2.141 local terms energy: -759.064492 where: bonds (distance) C4'-P energy: -141.357 bonds (distance) P-C4' energy: -139.984 flat angles C4'-P-C4' energy: -172.253 flat angles P-C4'-P energy: -94.448 tors. eta vs tors. theta energy: -211.023 Dist. restrs. and SS energy: -142.200 (S_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: 143 Temperature: 1.150000 Total energy: -2580.504165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.504165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.104165 (E_RNA) where: Base-Base interactions energy: -1682.559 where: short stacking energy: -718.681 Base-Backbone interact. energy: -2.611 local terms energy: -718.933339 where: bonds (distance) C4'-P energy: -152.143 bonds (distance) P-C4' energy: -141.029 flat angles C4'-P-C4' energy: -153.969 flat angles P-C4'-P energy: -96.708 tors. eta vs tors. theta energy: -175.083 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2298.800633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.800633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.400633 (E_RNA) where: Base-Base interactions energy: -1434.470 where: short stacking energy: -604.915 Base-Backbone interact. energy: -2.365 local terms energy: -685.565776 where: bonds (distance) C4'-P energy: -146.532 bonds (distance) P-C4' energy: -144.363 flat angles C4'-P-C4' energy: -158.000 flat angles P-C4'-P energy: -88.614 tors. eta vs tors. theta energy: -148.057 Dist. restrs. and SS energy: -176.400 (S_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: 143 Temperature: 1.250000 Total energy: -2052.145906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.145906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.545906 (E_RNA) where: Base-Base interactions energy: -1305.728 where: short stacking energy: -580.280 Base-Backbone interact. energy: -1.040 local terms energy: -606.777982 where: bonds (distance) C4'-P energy: -118.546 bonds (distance) P-C4' energy: -125.029 flat angles C4'-P-C4' energy: -137.946 flat angles P-C4'-P energy: -92.395 tors. eta vs tors. theta energy: -132.862 Dist. restrs. and SS energy: -138.600 (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: 143 Temperature: 1.300000 Total energy: -1936.693238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.693238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.893238 (E_RNA) where: Base-Base interactions energy: -1184.136 where: short stacking energy: -528.948 Base-Backbone interact. energy: 0.343 local terms energy: -571.099825 where: bonds (distance) C4'-P energy: -136.806 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -135.024 flat angles P-C4'-P energy: -69.793 tors. eta vs tors. theta energy: -110.331 Dist. restrs. and SS energy: -181.800 (S_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: 143 Temperature: 1.350000 Total energy: -1428.171302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.171302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.571302 (E_RNA) where: Base-Base interactions energy: -739.600 where: short stacking energy: -365.760 Base-Backbone interact. energy: -1.428 local terms energy: -503.543641 where: bonds (distance) C4'-P energy: -156.767 bonds (distance) P-C4' energy: -127.822 flat angles C4'-P-C4' energy: -109.913 flat angles P-C4'-P energy: -70.134 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: -183.600 (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: 144 Temperature: 0.900000 Total energy: -3256.245404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3256.245404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.845404 (E_RNA) where: Base-Base interactions energy: -2140.294 where: short stacking energy: -889.058 Base-Backbone interact. energy: -5.379 local terms energy: -925.172841 where: bonds (distance) C4'-P energy: -179.027 bonds (distance) P-C4' energy: -167.633 flat angles C4'-P-C4' energy: -197.858 flat angles P-C4'-P energy: -131.302 tors. eta vs tors. theta energy: -249.352 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -3076.233540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.233540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.633540 (E_RNA) where: Base-Base interactions energy: -2027.646 where: short stacking energy: -824.815 Base-Backbone interact. energy: -0.435 local terms energy: -873.552176 where: bonds (distance) C4'-P energy: -168.356 bonds (distance) P-C4' energy: -169.876 flat angles C4'-P-C4' energy: -189.939 flat angles P-C4'-P energy: -121.859 tors. eta vs tors. theta energy: -223.523 Dist. restrs. and SS energy: -174.600 (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: 144 Temperature: 1.000000 Total energy: -3017.672677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.672677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.872677 (E_RNA) where: Base-Base interactions energy: -2003.146 where: short stacking energy: -851.063 Base-Backbone interact. energy: -3.664 local terms energy: -847.062726 where: bonds (distance) C4'-P energy: -143.651 bonds (distance) P-C4' energy: -160.657 flat angles C4'-P-C4' energy: -177.877 flat angles P-C4'-P energy: -132.528 tors. eta vs tors. theta energy: -232.350 Dist. restrs. and SS energy: -163.800 (S_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: 144 Temperature: 1.050000 Total energy: -2806.093935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.093935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.493935 (E_RNA) where: Base-Base interactions energy: -1837.405 where: short stacking energy: -780.138 Base-Backbone interact. energy: -3.492 local terms energy: -799.597050 where: bonds (distance) C4'-P energy: -149.763 bonds (distance) P-C4' energy: -155.385 flat angles C4'-P-C4' energy: -168.742 flat angles P-C4'-P energy: -110.415 tors. eta vs tors. theta energy: -215.292 Dist. restrs. and SS energy: -165.600 (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: 144 Temperature: 1.100000 Total energy: -2768.762837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.762837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.562837 (E_RNA) where: Base-Base interactions energy: -1867.766 where: short stacking energy: -753.517 Base-Backbone interact. energy: -3.679 local terms energy: -755.117967 where: bonds (distance) C4'-P energy: -146.695 bonds (distance) P-C4' energy: -140.716 flat angles C4'-P-C4' energy: -169.600 flat angles P-C4'-P energy: -97.162 tors. eta vs tors. theta energy: -200.945 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2525.982345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.982345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.382345 (E_RNA) where: Base-Base interactions energy: -1598.494 where: short stacking energy: -690.302 Base-Backbone interact. energy: 0.576 local terms energy: -753.464269 where: bonds (distance) C4'-P energy: -142.098 bonds (distance) P-C4' energy: -153.391 flat angles C4'-P-C4' energy: -161.639 flat angles P-C4'-P energy: -101.471 tors. eta vs tors. theta energy: -194.865 Dist. restrs. and SS energy: -174.600 (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: 144 Temperature: 1.200000 Total energy: -2326.247788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.247788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.847788 (E_RNA) where: Base-Base interactions energy: -1438.618 where: short stacking energy: -636.150 Base-Backbone interact. energy: -3.099 local terms energy: -708.131325 where: bonds (distance) C4'-P energy: -132.962 bonds (distance) P-C4' energy: -140.100 flat angles C4'-P-C4' energy: -167.558 flat angles P-C4'-P energy: -112.737 tors. eta vs tors. theta energy: -154.774 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1987.202852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.202852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.002852 (E_RNA) where: Base-Base interactions energy: -1218.675 where: short stacking energy: -562.512 Base-Backbone interact. energy: -1.454 local terms energy: -624.873393 where: bonds (distance) C4'-P energy: -126.744 bonds (distance) P-C4' energy: -141.047 flat angles C4'-P-C4' energy: -137.290 flat angles P-C4'-P energy: -87.842 tors. eta vs tors. theta energy: -131.950 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1966.105333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.105333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.905333 (E_RNA) where: Base-Base interactions energy: -1232.174 where: short stacking energy: -534.486 Base-Backbone interact. energy: 5.520 local terms energy: -552.252301 where: bonds (distance) C4'-P energy: -102.441 bonds (distance) P-C4' energy: -124.123 flat angles C4'-P-C4' energy: -124.553 flat angles P-C4'-P energy: -84.696 tors. eta vs tors. theta energy: -116.440 Dist. restrs. and SS energy: -187.200 (S_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: 144 Temperature: 1.350000 Total energy: -1418.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1418.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1231.789041 (E_RNA) where: Base-Base interactions energy: -735.684 where: short stacking energy: -348.674 Base-Backbone interact. energy: -1.631 local terms energy: -494.474223 where: bonds (distance) C4'-P energy: -117.801 bonds (distance) P-C4' energy: -127.304 flat angles C4'-P-C4' energy: -119.079 flat angles P-C4'-P energy: -82.114 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -3283.733847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.733847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.533847 (E_RNA) where: Base-Base interactions energy: -2205.292 where: short stacking energy: -929.883 Base-Backbone interact. energy: -1.232 local terms energy: -890.009478 where: bonds (distance) C4'-P energy: -149.210 bonds (distance) P-C4' energy: -162.377 flat angles C4'-P-C4' energy: -188.236 flat angles P-C4'-P energy: -124.026 tors. eta vs tors. theta energy: -266.160 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -3047.174965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.174965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.374965 (E_RNA) where: Base-Base interactions energy: -1993.813 where: short stacking energy: -837.780 Base-Backbone interact. energy: -1.444 local terms energy: -879.118025 where: bonds (distance) C4'-P energy: -168.542 bonds (distance) P-C4' energy: -164.625 flat angles C4'-P-C4' energy: -177.847 flat angles P-C4'-P energy: -131.678 tors. eta vs tors. theta energy: -236.427 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -3033.861090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.861090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.261090 (E_RNA) where: Base-Base interactions energy: -2012.293 where: short stacking energy: -848.608 Base-Backbone interact. energy: -3.099 local terms energy: -843.869298 where: bonds (distance) C4'-P energy: -155.223 bonds (distance) P-C4' energy: -162.581 flat angles C4'-P-C4' energy: -176.601 flat angles P-C4'-P energy: -114.723 tors. eta vs tors. theta energy: -234.740 Dist. restrs. and SS energy: -174.600 (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: 145 Temperature: 1.050000 Total energy: -2848.547884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2848.547884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.747884 (E_RNA) where: Base-Base interactions energy: -1892.888 where: short stacking energy: -771.184 Base-Backbone interact. energy: -4.993 local terms energy: -804.866661 where: bonds (distance) C4'-P energy: -133.410 bonds (distance) P-C4' energy: -162.377 flat angles C4'-P-C4' energy: -178.944 flat angles P-C4'-P energy: -115.233 tors. eta vs tors. theta energy: -214.902 Dist. restrs. and SS energy: -145.800 (S_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: -2794.739552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.739552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.739552 (E_RNA) where: Base-Base interactions energy: -1834.060 where: short stacking energy: -777.596 Base-Backbone interact. energy: -1.331 local terms energy: -797.347967 where: bonds (distance) C4'-P energy: -139.433 bonds (distance) P-C4' energy: -157.027 flat angles C4'-P-C4' energy: -177.034 flat angles P-C4'-P energy: -100.218 tors. eta vs tors. theta energy: -223.636 Dist. restrs. and SS energy: -162.000 (S_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: 145 Temperature: 1.150000 Total energy: -2522.661429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.661429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.261429 (E_RNA) where: Base-Base interactions energy: -1628.526 where: short stacking energy: -701.991 Base-Backbone interact. energy: -3.808 local terms energy: -713.927529 where: bonds (distance) C4'-P energy: -135.905 bonds (distance) P-C4' energy: -145.369 flat angles C4'-P-C4' energy: -158.317 flat angles P-C4'-P energy: -91.169 tors. eta vs tors. theta energy: -183.167 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2326.046387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.046387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.646387 (E_RNA) where: Base-Base interactions energy: -1466.489 where: short stacking energy: -631.424 Base-Backbone interact. energy: -2.865 local terms energy: -671.292586 where: bonds (distance) C4'-P energy: -126.276 bonds (distance) P-C4' energy: -142.791 flat angles C4'-P-C4' energy: -156.137 flat angles P-C4'-P energy: -90.089 tors. eta vs tors. theta energy: -156.000 Dist. restrs. and SS energy: -185.400 (S_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: -2031.826672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.826672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.626672 (E_RNA) where: Base-Base interactions energy: -1246.147 where: short stacking energy: -559.330 Base-Backbone interact. energy: -3.220 local terms energy: -640.259342 where: bonds (distance) C4'-P energy: -144.532 bonds (distance) P-C4' energy: -132.345 flat angles C4'-P-C4' energy: -144.615 flat angles P-C4'-P energy: -93.357 tors. eta vs tors. theta energy: -125.410 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1959.949394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.949394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.349394 (E_RNA) where: Base-Base interactions energy: -1207.538 where: short stacking energy: -511.277 Base-Backbone interact. energy: 0.433 local terms energy: -569.244223 where: bonds (distance) C4'-P energy: -118.214 bonds (distance) P-C4' energy: -140.229 flat angles C4'-P-C4' energy: -138.566 flat angles P-C4'-P energy: -77.676 tors. eta vs tors. theta energy: -94.560 Dist. restrs. and SS energy: -183.600 (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: 145 Temperature: 1.350000 Total energy: -1436.588217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.588217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1252.988217 (E_RNA) where: Base-Base interactions energy: -755.331 where: short stacking energy: -338.618 Base-Backbone interact. energy: -2.058 local terms energy: -495.599537 where: bonds (distance) C4'-P energy: -129.684 bonds (distance) P-C4' energy: -132.003 flat angles C4'-P-C4' energy: -98.423 flat angles P-C4'-P energy: -91.564 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: -183.600 (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: 146 Temperature: 0.900000 Total energy: -3291.151823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.151823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.351823 (E_RNA) where: Base-Base interactions energy: -2206.713 where: short stacking energy: -915.080 Base-Backbone interact. energy: 0.003 local terms energy: -902.641376 where: bonds (distance) C4'-P energy: -154.911 bonds (distance) P-C4' energy: -161.904 flat angles C4'-P-C4' energy: -200.279 flat angles P-C4'-P energy: -122.352 tors. eta vs tors. theta energy: -263.195 Dist. restrs. and SS energy: -181.800 (S_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: -3053.837925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.837925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.237925 (E_RNA) where: Base-Base interactions energy: -2016.654 where: short stacking energy: -813.997 Base-Backbone interact. energy: -2.967 local terms energy: -859.616946 where: bonds (distance) C4'-P energy: -165.792 bonds (distance) P-C4' energy: -165.791 flat angles C4'-P-C4' energy: -193.660 flat angles P-C4'-P energy: -118.388 tors. eta vs tors. theta energy: -215.985 Dist. restrs. and SS energy: -174.600 (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: 146 Temperature: 1.000000 Total energy: -3030.961930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.961930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.361930 (E_RNA) where: Base-Base interactions energy: -2014.219 where: short stacking energy: -798.428 Base-Backbone interact. energy: -6.501 local terms energy: -835.641868 where: bonds (distance) C4'-P energy: -154.956 bonds (distance) P-C4' energy: -157.699 flat angles C4'-P-C4' energy: -171.313 flat angles P-C4'-P energy: -115.762 tors. eta vs tors. theta energy: -235.912 Dist. restrs. and SS energy: -174.600 (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: 146 Temperature: 1.050000 Total energy: -2911.075275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.075275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.875275 (E_RNA) where: Base-Base interactions energy: -1947.052 where: short stacking energy: -827.861 Base-Backbone interact. energy: -4.709 local terms energy: -817.114034 where: bonds (distance) C4'-P energy: -145.185 bonds (distance) P-C4' energy: -138.494 flat angles C4'-P-C4' energy: -185.890 flat angles P-C4'-P energy: -128.767 tors. eta vs tors. theta energy: -218.777 Dist. restrs. and SS energy: -142.200 (S_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: 146 Temperature: 1.100000 Total energy: -2721.099894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.099894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.099894 (E_RNA) where: Base-Base interactions energy: -1770.855 where: short stacking energy: -752.854 Base-Backbone interact. energy: -0.064 local terms energy: -788.181570 where: bonds (distance) C4'-P energy: -150.600 bonds (distance) P-C4' energy: -147.838 flat angles C4'-P-C4' energy: -173.012 flat angles P-C4'-P energy: -104.822 tors. eta vs tors. theta energy: -211.911 Dist. restrs. and SS energy: -162.000 (S_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: 146 Temperature: 1.150000 Total energy: -2469.088570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.088570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.088570 (E_RNA) where: Base-Base interactions energy: -1562.135 where: short stacking energy: -648.454 Base-Backbone interact. energy: -0.798 local terms energy: -726.155608 where: bonds (distance) C4'-P energy: -156.821 bonds (distance) P-C4' energy: -152.330 flat angles C4'-P-C4' energy: -159.218 flat angles P-C4'-P energy: -100.995 tors. eta vs tors. theta energy: -156.792 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2263.240444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.240444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.240444 (E_RNA) where: Base-Base interactions energy: -1375.477 where: short stacking energy: -617.012 Base-Backbone interact. energy: -0.102 local terms energy: -707.661164 where: bonds (distance) C4'-P energy: -124.942 bonds (distance) P-C4' energy: -156.053 flat angles C4'-P-C4' energy: -153.838 flat angles P-C4'-P energy: -113.579 tors. eta vs tors. theta energy: -159.249 Dist. restrs. and SS energy: -180.000 (S_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: 146 Temperature: 1.250000 Total energy: -2024.148205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.148205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.748205 (E_RNA) where: Base-Base interactions energy: -1220.975 where: short stacking energy: -537.621 Base-Backbone interact. energy: -5.566 local terms energy: -657.206993 where: bonds (distance) C4'-P energy: -134.351 bonds (distance) P-C4' energy: -152.108 flat angles C4'-P-C4' energy: -145.482 flat angles P-C4'-P energy: -98.392 tors. eta vs tors. theta energy: -126.873 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1924.304447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.304447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.304447 (E_RNA) where: Base-Base interactions energy: -1179.627 where: short stacking energy: -511.852 Base-Backbone interact. energy: -0.912 local terms energy: -563.765467 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -133.999 flat angles C4'-P-C4' energy: -123.853 flat angles P-C4'-P energy: -94.953 tors. eta vs tors. theta energy: -107.787 Dist. restrs. and SS energy: -180.000 (S_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: 146 Temperature: 1.350000 Total energy: -1464.651092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.651092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.651092 (E_RNA) where: Base-Base interactions energy: -788.966 where: short stacking energy: -384.080 Base-Backbone interact. energy: 4.468 local terms energy: -500.153337 where: bonds (distance) C4'-P energy: -137.272 bonds (distance) P-C4' energy: -138.329 flat angles C4'-P-C4' energy: -121.488 flat angles P-C4'-P energy: -70.883 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -3271.455355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3271.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.855355 (E_RNA) where: Base-Base interactions energy: -2171.490 where: short stacking energy: -892.427 Base-Backbone interact. energy: -3.123 local terms energy: -913.242979 where: bonds (distance) C4'-P energy: -175.956 bonds (distance) P-C4' energy: -163.424 flat angles C4'-P-C4' energy: -201.920 flat angles P-C4'-P energy: -126.720 tors. eta vs tors. theta energy: -245.224 Dist. restrs. and SS energy: -183.600 (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: 147 Temperature: 0.950000 Total energy: -3053.661793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.661793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.061793 (E_RNA) where: Base-Base interactions energy: -2033.350 where: short stacking energy: -837.758 Base-Backbone interact. energy: 0.248 local terms energy: -845.959859 where: bonds (distance) C4'-P energy: -152.389 bonds (distance) P-C4' energy: -144.592 flat angles C4'-P-C4' energy: -178.065 flat angles P-C4'-P energy: -131.206 tors. eta vs tors. theta energy: -239.708 Dist. restrs. and SS energy: -174.600 (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: 147 Temperature: 1.000000 Total energy: -2959.560820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.560820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.160820 (E_RNA) where: Base-Base interactions energy: -1976.299 where: short stacking energy: -814.646 Base-Backbone interact. energy: -3.105 local terms energy: -803.756016 where: bonds (distance) C4'-P energy: -154.290 bonds (distance) P-C4' energy: -155.137 flat angles C4'-P-C4' energy: -176.039 flat angles P-C4'-P energy: -109.998 tors. eta vs tors. theta energy: -208.292 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2855.839368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2855.839368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.839368 (E_RNA) where: Base-Base interactions energy: -1905.009 where: short stacking energy: -793.414 Base-Backbone interact. energy: -5.086 local terms energy: -801.744500 where: bonds (distance) C4'-P energy: -160.688 bonds (distance) P-C4' energy: -148.306 flat angles C4'-P-C4' energy: -172.121 flat angles P-C4'-P energy: -101.564 tors. eta vs tors. theta energy: -219.066 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2755.504406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.504406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.104406 (E_RNA) where: Base-Base interactions energy: -1779.521 where: short stacking energy: -769.570 Base-Backbone interact. energy: -3.004 local terms energy: -814.579485 where: bonds (distance) C4'-P energy: -145.839 bonds (distance) P-C4' energy: -162.844 flat angles C4'-P-C4' energy: -169.533 flat angles P-C4'-P energy: -113.148 tors. eta vs tors. theta energy: -223.216 Dist. restrs. and SS energy: -158.400 (S_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: 147 Temperature: 1.150000 Total energy: -2414.659157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.659157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.059157 (E_RNA) where: Base-Base interactions energy: -1549.794 where: short stacking energy: -677.296 Base-Backbone interact. energy: 1.454 local terms energy: -691.718643 where: bonds (distance) C4'-P energy: -135.855 bonds (distance) P-C4' energy: -141.014 flat angles C4'-P-C4' energy: -162.382 flat angles P-C4'-P energy: -91.602 tors. eta vs tors. theta energy: -160.866 Dist. restrs. and SS energy: -174.600 (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: 147 Temperature: 1.200000 Total energy: -2314.571611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.571611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.171611 (E_RNA) where: Base-Base interactions energy: -1427.536 where: short stacking energy: -646.248 Base-Backbone interact. energy: -3.071 local terms energy: -698.564193 where: bonds (distance) C4'-P energy: -129.701 bonds (distance) P-C4' energy: -136.715 flat angles C4'-P-C4' energy: -158.712 flat angles P-C4'-P energy: -106.330 tors. eta vs tors. theta energy: -167.105 Dist. restrs. and SS energy: -185.400 (S_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: 147 Temperature: 1.250000 Total energy: -1941.258495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.258495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.058495 (E_RNA) where: Base-Base interactions energy: -1198.073 where: short stacking energy: -520.650 Base-Backbone interact. energy: -0.830 local terms energy: -600.155463 where: bonds (distance) C4'-P energy: -120.839 bonds (distance) P-C4' energy: -143.165 flat angles C4'-P-C4' energy: -150.730 flat angles P-C4'-P energy: -90.623 tors. eta vs tors. theta energy: -94.799 Dist. restrs. and SS energy: -142.200 (S_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: -1886.553462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.553462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.553462 (E_RNA) where: Base-Base interactions energy: -1121.694 where: short stacking energy: -510.897 Base-Backbone interact. energy: 1.480 local terms energy: -586.339133 where: bonds (distance) C4'-P energy: -118.413 bonds (distance) P-C4' energy: -155.735 flat angles C4'-P-C4' energy: -125.773 flat angles P-C4'-P energy: -87.705 tors. eta vs tors. theta energy: -98.713 Dist. restrs. and SS energy: -180.000 (S_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: 147 Temperature: 1.350000 Total energy: -1502.600083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.600083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1320.800083 (E_RNA) where: Base-Base interactions energy: -779.703 where: short stacking energy: -356.585 Base-Backbone interact. energy: 0.021 local terms energy: -541.117612 where: bonds (distance) C4'-P energy: -142.880 bonds (distance) P-C4' energy: -134.351 flat angles C4'-P-C4' energy: -137.682 flat angles P-C4'-P energy: -90.775 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -3252.127017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.127017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.927017 (E_RNA) where: Base-Base interactions energy: -2195.189 where: short stacking energy: -899.632 Base-Backbone interact. energy: -5.435 local terms energy: -864.302368 where: bonds (distance) C4'-P energy: -148.712 bonds (distance) P-C4' energy: -164.203 flat angles C4'-P-C4' energy: -182.206 flat angles P-C4'-P energy: -113.620 tors. eta vs tors. theta energy: -255.561 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -3057.609510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.609510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.809510 (E_RNA) where: Base-Base interactions energy: -2075.368 where: short stacking energy: -852.944 Base-Backbone interact. energy: 1.652 local terms energy: -811.093027 where: bonds (distance) C4'-P energy: -151.012 bonds (distance) P-C4' energy: -143.716 flat angles C4'-P-C4' energy: -178.628 flat angles P-C4'-P energy: -113.916 tors. eta vs tors. theta energy: -223.822 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2960.008536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.008536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.808536 (E_RNA) where: Base-Base interactions energy: -1951.269 where: short stacking energy: -836.068 Base-Backbone interact. energy: -2.828 local terms energy: -827.711115 where: bonds (distance) C4'-P energy: -156.357 bonds (distance) P-C4' energy: -152.027 flat angles C4'-P-C4' energy: -177.130 flat angles P-C4'-P energy: -119.816 tors. eta vs tors. theta energy: -222.381 Dist. restrs. and SS energy: -178.200 (S_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: 148 Temperature: 1.050000 Total energy: -2844.115970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.115970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.915970 (E_RNA) where: Base-Base interactions energy: -1882.874 where: short stacking energy: -792.445 Base-Backbone interact. energy: -7.821 local terms energy: -811.221195 where: bonds (distance) C4'-P energy: -140.931 bonds (distance) P-C4' energy: -170.633 flat angles C4'-P-C4' energy: -173.578 flat angles P-C4'-P energy: -119.911 tors. eta vs tors. theta energy: -206.168 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2764.595105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.595105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.995105 (E_RNA) where: Base-Base interactions energy: -1798.247 where: short stacking energy: -785.168 Base-Backbone interact. energy: -4.740 local terms energy: -796.007950 where: bonds (distance) C4'-P energy: -144.572 bonds (distance) P-C4' energy: -142.205 flat angles C4'-P-C4' energy: -179.092 flat angles P-C4'-P energy: -112.486 tors. eta vs tors. theta energy: -217.652 Dist. restrs. and SS energy: -165.600 (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: 148 Temperature: 1.150000 Total energy: -2473.649892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.649892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.049892 (E_RNA) where: Base-Base interactions energy: -1645.275 where: short stacking energy: -667.103 Base-Backbone interact. energy: -2.743 local terms energy: -651.031769 where: bonds (distance) C4'-P energy: -115.231 bonds (distance) P-C4' energy: -136.700 flat angles C4'-P-C4' energy: -150.397 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -156.467 Dist. restrs. and SS energy: -174.600 (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: 148 Temperature: 1.200000 Total energy: -2261.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.671666 (E_RNA) where: Base-Base interactions energy: -1342.182 where: short stacking energy: -610.088 Base-Backbone interact. energy: -4.206 local terms energy: -729.283675 where: bonds (distance) C4'-P energy: -146.013 bonds (distance) P-C4' energy: -159.992 flat angles C4'-P-C4' energy: -158.144 flat angles P-C4'-P energy: -103.973 tors. eta vs tors. theta energy: -161.163 Dist. restrs. and SS energy: -185.400 (S_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: 148 Temperature: 1.250000 Total energy: -1943.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.984001 (E_RNA) where: Base-Base interactions energy: -1210.457 where: short stacking energy: -525.441 Base-Backbone interact. energy: 3.176 local terms energy: -595.703187 where: bonds (distance) C4'-P energy: -129.419 bonds (distance) P-C4' energy: -116.823 flat angles C4'-P-C4' energy: -133.838 flat angles P-C4'-P energy: -105.080 tors. eta vs tors. theta energy: -110.543 Dist. restrs. and SS energy: -140.400 (S_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: -1839.005065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.005065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.605065 (E_RNA) where: Base-Base interactions energy: -1097.540 where: short stacking energy: -465.047 Base-Backbone interact. energy: -3.800 local terms energy: -552.265641 where: bonds (distance) C4'-P energy: -153.636 bonds (distance) P-C4' energy: -137.295 flat angles C4'-P-C4' energy: -121.636 flat angles P-C4'-P energy: -70.756 tors. eta vs tors. theta energy: -68.942 Dist. restrs. and SS energy: -185.400 (S_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: 148 Temperature: 1.350000 Total energy: -1520.534817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.534817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1340.534817 (E_RNA) where: Base-Base interactions energy: -836.500 where: short stacking energy: -403.791 Base-Backbone interact. energy: -2.115 local terms energy: -501.920244 where: bonds (distance) C4'-P energy: -125.325 bonds (distance) P-C4' energy: -140.795 flat angles C4'-P-C4' energy: -106.482 flat angles P-C4'-P energy: -75.393 tors. eta vs tors. theta energy: -53.925 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -3259.188824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3259.188824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3075.588824 (E_RNA) where: Base-Base interactions energy: -2175.268 where: short stacking energy: -903.395 Base-Backbone interact. energy: -4.147 local terms energy: -896.172979 where: bonds (distance) C4'-P energy: -165.456 bonds (distance) P-C4' energy: -165.447 flat angles C4'-P-C4' energy: -190.480 flat angles P-C4'-P energy: -119.610 tors. eta vs tors. theta energy: -255.180 Dist. restrs. and SS energy: -183.600 (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: 149 Temperature: 0.950000 Total energy: -3054.949693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.949693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.349693 (E_RNA) where: Base-Base interactions energy: -2033.191 where: short stacking energy: -840.512 Base-Backbone interact. energy: -6.806 local terms energy: -840.352449 where: bonds (distance) C4'-P energy: -149.180 bonds (distance) P-C4' energy: -158.470 flat angles C4'-P-C4' energy: -190.811 flat angles P-C4'-P energy: -122.304 tors. eta vs tors. theta energy: -219.587 Dist. restrs. and SS energy: -174.600 (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: 149 Temperature: 1.000000 Total energy: -3016.406546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.406546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.606546 (E_RNA) where: Base-Base interactions energy: -1998.690 where: short stacking energy: -844.829 Base-Backbone interact. energy: -0.240 local terms energy: -844.675750 where: bonds (distance) C4'-P energy: -146.444 bonds (distance) P-C4' energy: -168.832 flat angles C4'-P-C4' energy: -178.040 flat angles P-C4'-P energy: -120.198 tors. eta vs tors. theta energy: -231.161 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2819.767412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.767412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.767412 (E_RNA) where: Base-Base interactions energy: -1889.330 where: short stacking energy: -786.984 Base-Backbone interact. energy: -6.439 local terms energy: -779.997535 where: bonds (distance) C4'-P energy: -134.930 bonds (distance) P-C4' energy: -153.422 flat angles C4'-P-C4' energy: -174.355 flat angles P-C4'-P energy: -108.915 tors. eta vs tors. theta energy: -208.375 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2763.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.852511 (E_RNA) where: Base-Base interactions energy: -1811.736 where: short stacking energy: -791.973 Base-Backbone interact. energy: -0.118 local terms energy: -787.998385 where: bonds (distance) C4'-P energy: -138.950 bonds (distance) P-C4' energy: -142.831 flat angles C4'-P-C4' energy: -172.832 flat angles P-C4'-P energy: -112.224 tors. eta vs tors. theta energy: -221.163 Dist. restrs. and SS energy: -163.800 (S_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: 149 Temperature: 1.150000 Total energy: -2528.287929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.287929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.687929 (E_RNA) where: Base-Base interactions energy: -1629.851 where: short stacking energy: -660.195 Base-Backbone interact. energy: -5.764 local terms energy: -718.073108 where: bonds (distance) C4'-P energy: -130.514 bonds (distance) P-C4' energy: -161.292 flat angles C4'-P-C4' energy: -163.038 flat angles P-C4'-P energy: -108.494 tors. eta vs tors. theta energy: -154.735 Dist. restrs. and SS energy: -174.600 (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: 149 Temperature: 1.200000 Total energy: -2273.128565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.128565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.528565 (E_RNA) where: Base-Base interactions energy: -1418.050 where: short stacking energy: -621.848 Base-Backbone interact. energy: -4.265 local terms energy: -667.213666 where: bonds (distance) C4'-P energy: -120.679 bonds (distance) P-C4' energy: -158.160 flat angles C4'-P-C4' energy: -140.114 flat angles P-C4'-P energy: -92.701 tors. eta vs tors. theta energy: -155.561 Dist. restrs. and SS energy: -183.600 (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: 149 Temperature: 1.250000 Total energy: -1953.289015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.289015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.289015 (E_RNA) where: Base-Base interactions energy: -1194.548 where: short stacking energy: -548.827 Base-Backbone interact. energy: 3.638 local terms energy: -618.379004 where: bonds (distance) C4'-P energy: -118.435 bonds (distance) P-C4' energy: -140.212 flat angles C4'-P-C4' energy: -159.191 flat angles P-C4'-P energy: -97.320 tors. eta vs tors. theta energy: -103.221 Dist. restrs. and SS energy: -144.000 (S_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: 149 Temperature: 1.300000 Total energy: -1920.110480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.110480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.910480 (E_RNA) where: Base-Base interactions energy: -1134.626 where: short stacking energy: -521.504 Base-Backbone interact. energy: -2.774 local terms energy: -595.510508 where: bonds (distance) C4'-P energy: -150.349 bonds (distance) P-C4' energy: -134.695 flat angles C4'-P-C4' energy: -145.075 flat angles P-C4'-P energy: -71.539 tors. eta vs tors. theta energy: -93.853 Dist. restrs. and SS energy: -187.200 (S_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: 149 Temperature: 1.350000 Total energy: -1490.680035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.680035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.280035 (E_RNA) where: Base-Base interactions energy: -819.405 where: short stacking energy: -385.249 Base-Backbone interact. energy: 6.506 local terms energy: -501.380660 where: bonds (distance) C4'-P energy: -142.267 bonds (distance) P-C4' energy: -133.331 flat angles C4'-P-C4' energy: -116.172 flat angles P-C4'-P energy: -70.003 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -3290.743242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.743242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.343242 (E_RNA) where: Base-Base interactions energy: -2199.122 where: short stacking energy: -900.178 Base-Backbone interact. energy: -3.773 local terms energy: -902.448209 where: bonds (distance) C4'-P energy: -165.381 bonds (distance) P-C4' energy: -166.568 flat angles C4'-P-C4' energy: -184.786 flat angles P-C4'-P energy: -121.393 tors. eta vs tors. theta energy: -264.321 Dist. restrs. and SS energy: -185.400 (S_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: 150 Temperature: 0.950000 Total energy: -3062.749288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.749288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.549288 (E_RNA) where: Base-Base interactions energy: -2024.803 where: short stacking energy: -853.794 Base-Backbone interact. energy: -0.637 local terms energy: -868.109548 where: bonds (distance) C4'-P energy: -154.950 bonds (distance) P-C4' energy: -166.249 flat angles C4'-P-C4' energy: -189.926 flat angles P-C4'-P energy: -136.441 tors. eta vs tors. theta energy: -220.543 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -3038.515347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.515347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.915347 (E_RNA) where: Base-Base interactions energy: -2015.804 where: short stacking energy: -854.278 Base-Backbone interact. energy: -1.952 local terms energy: -846.159796 where: bonds (distance) C4'-P energy: -152.542 bonds (distance) P-C4' energy: -154.677 flat angles C4'-P-C4' energy: -165.187 flat angles P-C4'-P energy: -141.453 tors. eta vs tors. theta energy: -232.301 Dist. restrs. and SS energy: -174.600 (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: 150 Temperature: 1.050000 Total energy: -2835.698045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2835.698045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.498045 (E_RNA) where: Base-Base interactions energy: -1926.080 where: short stacking energy: -755.077 Base-Backbone interact. energy: -3.089 local terms energy: -764.329216 where: bonds (distance) C4'-P energy: -150.487 bonds (distance) P-C4' energy: -151.165 flat angles C4'-P-C4' energy: -176.727 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -180.238 Dist. restrs. and SS energy: -142.200 (S_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: 150 Temperature: 1.100000 Total energy: -2799.461121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.461121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.661121 (E_RNA) where: Base-Base interactions energy: -1841.983 where: short stacking energy: -781.335 Base-Backbone interact. energy: -3.268 local terms energy: -790.410444 where: bonds (distance) C4'-P energy: -140.167 bonds (distance) P-C4' energy: -154.530 flat angles C4'-P-C4' energy: -162.439 flat angles P-C4'-P energy: -110.649 tors. eta vs tors. theta energy: -222.624 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2477.944851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.944851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.544851 (E_RNA) where: Base-Base interactions energy: -1580.395 where: short stacking energy: -685.704 Base-Backbone interact. energy: -3.456 local terms energy: -717.694313 where: bonds (distance) C4'-P energy: -160.266 bonds (distance) P-C4' energy: -122.695 flat angles C4'-P-C4' energy: -161.076 flat angles P-C4'-P energy: -107.252 tors. eta vs tors. theta energy: -166.405 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2279.718023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.718023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.318023 (E_RNA) where: Base-Base interactions energy: -1377.172 where: short stacking energy: -632.198 Base-Backbone interact. energy: -2.619 local terms energy: -714.527201 where: bonds (distance) C4'-P energy: -114.788 bonds (distance) P-C4' energy: -160.489 flat angles C4'-P-C4' energy: -168.168 flat angles P-C4'-P energy: -113.242 tors. eta vs tors. theta energy: -157.840 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2015.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.812338 (E_RNA) where: Base-Base interactions energy: -1238.440 where: short stacking energy: -524.446 Base-Backbone interact. energy: -3.396 local terms energy: -632.976820 where: bonds (distance) C4'-P energy: -129.249 bonds (distance) P-C4' energy: -133.046 flat angles C4'-P-C4' energy: -143.126 flat angles P-C4'-P energy: -105.821 tors. eta vs tors. theta energy: -121.735 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1872.049113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.049113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.449113 (E_RNA) where: Base-Base interactions energy: -1108.399 where: short stacking energy: -496.758 Base-Backbone interact. energy: -0.652 local terms energy: -579.398131 where: bonds (distance) C4'-P energy: -119.476 bonds (distance) P-C4' energy: -143.080 flat angles C4'-P-C4' energy: -154.315 flat angles P-C4'-P energy: -69.374 tors. eta vs tors. theta energy: -93.153 Dist. restrs. and SS energy: -183.600 (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: 150 Temperature: 1.350000 Total energy: -1589.060341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.060341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.260341 (E_RNA) where: Base-Base interactions energy: -915.822 where: short stacking energy: -402.375 Base-Backbone interact. energy: 4.953 local terms energy: -496.391413 where: bonds (distance) C4'-P energy: -116.449 bonds (distance) P-C4' energy: -140.993 flat angles C4'-P-C4' energy: -122.900 flat angles P-C4'-P energy: -69.668 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -3288.763856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.763856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3101.563856 (E_RNA) where: Base-Base interactions energy: -2180.254 where: short stacking energy: -901.516 Base-Backbone interact. energy: -1.803 local terms energy: -919.506330 where: bonds (distance) C4'-P energy: -157.972 bonds (distance) P-C4' energy: -170.150 flat angles C4'-P-C4' energy: -199.523 flat angles P-C4'-P energy: -133.725 tors. eta vs tors. theta energy: -258.136 Dist. restrs. and SS energy: -187.200 (S_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: 151 Temperature: 0.950000 Total energy: -3128.906309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.906309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.906309 (E_RNA) where: Base-Base interactions energy: -2060.042 where: short stacking energy: -868.487 Base-Backbone interact. energy: -1.679 local terms energy: -896.184579 where: bonds (distance) C4'-P energy: -157.746 bonds (distance) P-C4' energy: -164.703 flat angles C4'-P-C4' energy: -200.622 flat angles P-C4'-P energy: -129.391 tors. eta vs tors. theta energy: -243.722 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -3022.437056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.437056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.837056 (E_RNA) where: Base-Base interactions energy: -2009.347 where: short stacking energy: -853.743 Base-Backbone interact. energy: -8.041 local terms energy: -830.449135 where: bonds (distance) C4'-P energy: -147.497 bonds (distance) P-C4' energy: -155.825 flat angles C4'-P-C4' energy: -178.285 flat angles P-C4'-P energy: -124.628 tors. eta vs tors. theta energy: -224.215 Dist. restrs. and SS energy: -174.600 (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: 151 Temperature: 1.050000 Total energy: -2807.562999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.562999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.162999 (E_RNA) where: Base-Base interactions energy: -1849.693 where: short stacking energy: -734.440 Base-Backbone interact. energy: -2.114 local terms energy: -815.356010 where: bonds (distance) C4'-P energy: -155.231 bonds (distance) P-C4' energy: -156.311 flat angles C4'-P-C4' energy: -184.899 flat angles P-C4'-P energy: -122.407 tors. eta vs tors. theta energy: -196.508 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2760.431169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.431169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.231169 (E_RNA) where: Base-Base interactions energy: -1804.619 where: short stacking energy: -772.524 Base-Backbone interact. energy: -3.319 local terms energy: -792.292789 where: bonds (distance) C4'-P energy: -149.631 bonds (distance) P-C4' energy: -146.041 flat angles C4'-P-C4' energy: -178.438 flat angles P-C4'-P energy: -105.537 tors. eta vs tors. theta energy: -212.646 Dist. restrs. and SS energy: -160.200 (S_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: 151 Temperature: 1.150000 Total energy: -2583.414157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.414157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.214157 (E_RNA) where: Base-Base interactions energy: -1661.405 where: short stacking energy: -716.889 Base-Backbone interact. energy: -2.202 local terms energy: -741.606986 where: bonds (distance) C4'-P energy: -113.133 bonds (distance) P-C4' energy: -154.896 flat angles C4'-P-C4' energy: -164.843 flat angles P-C4'-P energy: -119.221 tors. eta vs tors. theta energy: -189.514 Dist. restrs. and SS energy: -178.200 (S_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: 151 Temperature: 1.200000 Total energy: -2293.083857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.083857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.283857 (E_RNA) where: Base-Base interactions energy: -1406.908 where: short stacking energy: -607.372 Base-Backbone interact. energy: -1.113 local terms energy: -712.263535 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -148.319 flat angles C4'-P-C4' energy: -142.953 flat angles P-C4'-P energy: -121.242 tors. eta vs tors. theta energy: -159.891 Dist. restrs. and SS energy: -172.800 (S_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: 151 Temperature: 1.250000 Total energy: -1977.869647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.869647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.669647 (E_RNA) where: Base-Base interactions energy: -1239.005 where: short stacking energy: -522.041 Base-Backbone interact. energy: -4.173 local terms energy: -592.491540 where: bonds (distance) C4'-P energy: -130.211 bonds (distance) P-C4' energy: -135.246 flat angles C4'-P-C4' energy: -117.720 flat angles P-C4'-P energy: -89.705 tors. eta vs tors. theta energy: -119.610 Dist. restrs. and SS energy: -142.200 (S_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: -1897.291474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.291474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.091474 (E_RNA) where: Base-Base interactions energy: -1115.487 where: short stacking energy: -485.248 Base-Backbone interact. energy: -0.251 local terms energy: -603.352673 where: bonds (distance) C4'-P energy: -152.750 bonds (distance) P-C4' energy: -133.573 flat angles C4'-P-C4' energy: -160.092 flat angles P-C4'-P energy: -84.528 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1585.502769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.502769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1405.502769 (E_RNA) where: Base-Base interactions energy: -881.104 where: short stacking energy: -407.270 Base-Backbone interact. energy: 2.189 local terms energy: -526.588082 where: bonds (distance) C4'-P energy: -120.054 bonds (distance) P-C4' energy: -137.958 flat angles C4'-P-C4' energy: -152.415 flat angles P-C4'-P energy: -52.149 tors. eta vs tors. theta energy: -64.013 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -3252.905557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3252.905557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.705557 (E_RNA) where: Base-Base interactions energy: -2175.476 where: short stacking energy: -918.596 Base-Backbone interact. energy: -2.640 local terms energy: -887.589329 where: bonds (distance) C4'-P energy: -151.321 bonds (distance) P-C4' energy: -166.768 flat angles C4'-P-C4' energy: -187.683 flat angles P-C4'-P energy: -114.128 tors. eta vs tors. theta energy: -267.689 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -3104.094511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.094511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.094511 (E_RNA) where: Base-Base interactions energy: -2075.460 where: short stacking energy: -862.427 Base-Backbone interact. energy: -3.616 local terms energy: -854.018360 where: bonds (distance) C4'-P energy: -147.659 bonds (distance) P-C4' energy: -164.909 flat angles C4'-P-C4' energy: -190.979 flat angles P-C4'-P energy: -119.689 tors. eta vs tors. theta energy: -230.782 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -3016.549331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.549331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.149331 (E_RNA) where: Base-Base interactions energy: -2013.469 where: short stacking energy: -838.616 Base-Backbone interact. energy: -3.566 local terms energy: -823.113684 where: bonds (distance) C4'-P energy: -155.349 bonds (distance) P-C4' energy: -152.948 flat angles C4'-P-C4' energy: -162.339 flat angles P-C4'-P energy: -123.224 tors. eta vs tors. theta energy: -229.253 Dist. restrs. and SS energy: -176.400 (S_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: 152 Temperature: 1.050000 Total energy: -2826.497607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.497607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.297607 (E_RNA) where: Base-Base interactions energy: -1886.117 where: short stacking energy: -766.493 Base-Backbone interact. energy: -1.501 local terms energy: -796.680163 where: bonds (distance) C4'-P energy: -139.905 bonds (distance) P-C4' energy: -161.930 flat angles C4'-P-C4' energy: -183.881 flat angles P-C4'-P energy: -103.713 tors. eta vs tors. theta energy: -207.252 Dist. restrs. and SS energy: -142.200 (S_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: 152 Temperature: 1.100000 Total energy: -2769.416271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.416271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.816271 (E_RNA) where: Base-Base interactions energy: -1811.179 where: short stacking energy: -769.010 Base-Backbone interact. energy: -4.102 local terms energy: -788.535182 where: bonds (distance) C4'-P energy: -140.377 bonds (distance) P-C4' energy: -155.950 flat angles C4'-P-C4' energy: -162.012 flat angles P-C4'-P energy: -115.681 tors. eta vs tors. theta energy: -214.515 Dist. restrs. and SS energy: -165.600 (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: 152 Temperature: 1.150000 Total energy: -2560.467081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.467081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.267081 (E_RNA) where: Base-Base interactions energy: -1656.103 where: short stacking energy: -662.334 Base-Backbone interact. energy: -5.356 local terms energy: -720.807536 where: bonds (distance) C4'-P energy: -121.515 bonds (distance) P-C4' energy: -140.132 flat angles C4'-P-C4' energy: -168.940 flat angles P-C4'-P energy: -109.112 tors. eta vs tors. theta energy: -181.108 Dist. restrs. and SS energy: -178.200 (S_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: 152 Temperature: 1.200000 Total energy: -2251.036724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.036724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.436724 (E_RNA) where: Base-Base interactions energy: -1393.288 where: short stacking energy: -626.297 Base-Backbone interact. energy: -2.551 local terms energy: -671.598343 where: bonds (distance) C4'-P energy: -144.699 bonds (distance) P-C4' energy: -124.615 flat angles C4'-P-C4' energy: -149.829 flat angles P-C4'-P energy: -90.723 tors. eta vs tors. theta energy: -161.732 Dist. restrs. and SS energy: -183.600 (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: 152 Temperature: 1.250000 Total energy: -2086.090321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.090321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.890321 (E_RNA) where: Base-Base interactions energy: -1305.419 where: short stacking energy: -567.041 Base-Backbone interact. energy: -0.105 local terms energy: -638.366795 where: bonds (distance) C4'-P energy: -124.714 bonds (distance) P-C4' energy: -136.465 flat angles C4'-P-C4' energy: -144.315 flat angles P-C4'-P energy: -101.753 tors. eta vs tors. theta energy: -131.120 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1936.143242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.143242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.143242 (E_RNA) where: Base-Base interactions energy: -1142.413 where: short stacking energy: -523.949 Base-Backbone interact. energy: -3.230 local terms energy: -610.499681 where: bonds (distance) C4'-P energy: -146.789 bonds (distance) P-C4' energy: -146.053 flat angles C4'-P-C4' energy: -129.952 flat angles P-C4'-P energy: -93.579 tors. eta vs tors. theta energy: -94.127 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1529.226802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.226802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.026802 (E_RNA) where: Base-Base interactions energy: -837.911 where: short stacking energy: -379.466 Base-Backbone interact. energy: 1.253 local terms energy: -514.369455 where: bonds (distance) C4'-P energy: -134.687 bonds (distance) P-C4' energy: -120.720 flat angles C4'-P-C4' energy: -121.178 flat angles P-C4'-P energy: -75.042 tors. eta vs tors. theta energy: -62.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -3253.239509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3253.239509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3066.039509 (E_RNA) where: Base-Base interactions energy: -2147.075 where: short stacking energy: -901.176 Base-Backbone interact. energy: -1.904 local terms energy: -917.061235 where: bonds (distance) C4'-P energy: -171.758 bonds (distance) P-C4' energy: -171.636 flat angles C4'-P-C4' energy: -186.265 flat angles P-C4'-P energy: -128.621 tors. eta vs tors. theta energy: -258.782 Dist. restrs. and SS energy: -187.200 (S_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: 153 Temperature: 0.950000 Total energy: -3099.410855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.410855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.410855 (E_RNA) where: Base-Base interactions energy: -2081.230 where: short stacking energy: -831.503 Base-Backbone interact. energy: -2.405 local terms energy: -844.775118 where: bonds (distance) C4'-P energy: -141.286 bonds (distance) P-C4' energy: -168.557 flat angles C4'-P-C4' energy: -175.636 flat angles P-C4'-P energy: -127.090 tors. eta vs tors. theta energy: -232.207 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -3022.584467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.584467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.384467 (E_RNA) where: Base-Base interactions energy: -2041.735 where: short stacking energy: -877.108 Base-Backbone interact. energy: -1.160 local terms energy: -810.488758 where: bonds (distance) C4'-P energy: -135.087 bonds (distance) P-C4' energy: -160.771 flat angles C4'-P-C4' energy: -171.512 flat angles P-C4'-P energy: -103.326 tors. eta vs tors. theta energy: -239.794 Dist. restrs. and SS energy: -169.200 (S_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: 153 Temperature: 1.050000 Total energy: -2866.611541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2866.611541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.411541 (E_RNA) where: Base-Base interactions energy: -1893.698 where: short stacking energy: -797.805 Base-Backbone interact. energy: -1.900 local terms energy: -810.813357 where: bonds (distance) C4'-P energy: -135.307 bonds (distance) P-C4' energy: -154.608 flat angles C4'-P-C4' energy: -184.979 flat angles P-C4'-P energy: -115.481 tors. eta vs tors. theta energy: -220.438 Dist. restrs. and SS energy: -160.200 (S_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: 153 Temperature: 1.100000 Total energy: -2776.990357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.990357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.190357 (E_RNA) where: Base-Base interactions energy: -1858.334 where: short stacking energy: -733.817 Base-Backbone interact. energy: -3.555 local terms energy: -769.301277 where: bonds (distance) C4'-P energy: -129.228 bonds (distance) P-C4' energy: -171.664 flat angles C4'-P-C4' energy: -178.090 flat angles P-C4'-P energy: -87.904 tors. eta vs tors. theta energy: -202.415 Dist. restrs. and SS energy: -145.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2560.018719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.018719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.618719 (E_RNA) where: Base-Base interactions energy: -1675.749 where: short stacking energy: -681.537 Base-Backbone interact. energy: -2.732 local terms energy: -705.138217 where: bonds (distance) C4'-P energy: -137.470 bonds (distance) P-C4' energy: -145.991 flat angles C4'-P-C4' energy: -159.118 flat angles P-C4'-P energy: -103.039 tors. eta vs tors. theta energy: -159.520 Dist. restrs. and SS energy: -176.400 (S_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: 153 Temperature: 1.200000 Total energy: -2243.964889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.964889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.364889 (E_RNA) where: Base-Base interactions energy: -1393.296 where: short stacking energy: -615.526 Base-Backbone interact. energy: 2.990 local terms energy: -670.059015 where: bonds (distance) C4'-P energy: -122.452 bonds (distance) P-C4' energy: -147.367 flat angles C4'-P-C4' energy: -164.895 flat angles P-C4'-P energy: -94.371 tors. eta vs tors. theta energy: -140.974 Dist. restrs. and SS energy: -183.600 (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: 153 Temperature: 1.250000 Total energy: -2042.348813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.348813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.948813 (E_RNA) where: Base-Base interactions energy: -1254.807 where: short stacking energy: -531.040 Base-Backbone interact. energy: -1.196 local terms energy: -645.945355 where: bonds (distance) C4'-P energy: -136.242 bonds (distance) P-C4' energy: -175.222 flat angles C4'-P-C4' energy: -129.196 flat angles P-C4'-P energy: -94.939 tors. eta vs tors. theta energy: -110.347 Dist. restrs. and SS energy: -140.400 (S_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: 153 Temperature: 1.300000 Total energy: -1931.236534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.236534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.036534 (E_RNA) where: Base-Base interactions energy: -1172.525 where: short stacking energy: -511.299 Base-Backbone interact. energy: 2.748 local terms energy: -583.259254 where: bonds (distance) C4'-P energy: -130.914 bonds (distance) P-C4' energy: -144.331 flat angles C4'-P-C4' energy: -127.750 flat angles P-C4'-P energy: -87.830 tors. eta vs tors. theta energy: -92.436 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1558.563311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.563311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.563311 (E_RNA) where: Base-Base interactions energy: -872.873 where: short stacking energy: -384.212 Base-Backbone interact. energy: 0.917 local terms energy: -506.607971 where: bonds (distance) C4'-P energy: -129.018 bonds (distance) P-C4' energy: -129.707 flat angles C4'-P-C4' energy: -116.147 flat angles P-C4'-P energy: -80.998 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -3247.990939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3247.990939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3064.390939 (E_RNA) where: Base-Base interactions energy: -2175.179 where: short stacking energy: -911.419 Base-Backbone interact. energy: -0.582 local terms energy: -888.629945 where: bonds (distance) C4'-P energy: -149.020 bonds (distance) P-C4' energy: -162.345 flat angles C4'-P-C4' energy: -195.216 flat angles P-C4'-P energy: -126.198 tors. eta vs tors. theta energy: -255.851 Dist. restrs. and SS energy: -183.600 (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: 154 Temperature: 0.950000 Total energy: -3120.288793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3120.288793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.088793 (E_RNA) where: Base-Base interactions energy: -2068.032 where: short stacking energy: -843.732 Base-Backbone interact. energy: -4.075 local terms energy: -878.982688 where: bonds (distance) C4'-P energy: -165.919 bonds (distance) P-C4' energy: -166.985 flat angles C4'-P-C4' energy: -181.450 flat angles P-C4'-P energy: -121.083 tors. eta vs tors. theta energy: -243.547 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -3042.218789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.218789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.018789 (E_RNA) where: Base-Base interactions energy: -1991.945 where: short stacking energy: -828.224 Base-Backbone interact. energy: -6.663 local terms energy: -865.410602 where: bonds (distance) C4'-P energy: -165.609 bonds (distance) P-C4' energy: -155.997 flat angles C4'-P-C4' energy: -198.013 flat angles P-C4'-P energy: -125.952 tors. eta vs tors. theta energy: -219.839 Dist. restrs. and SS energy: -178.200 (S_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: 154 Temperature: 1.050000 Total energy: -2828.397841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2828.397841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.597841 (E_RNA) where: Base-Base interactions energy: -1827.647 where: short stacking energy: -802.255 Base-Backbone interact. energy: -3.978 local terms energy: -832.973484 where: bonds (distance) C4'-P energy: -156.343 bonds (distance) P-C4' energy: -162.001 flat angles C4'-P-C4' energy: -177.755 flat angles P-C4'-P energy: -110.786 tors. eta vs tors. theta energy: -226.088 Dist. restrs. and SS energy: -163.800 (S_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: -2772.411122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.411122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.411122 (E_RNA) where: Base-Base interactions energy: -1851.321 where: short stacking energy: -760.969 Base-Backbone interact. energy: -7.411 local terms energy: -769.679732 where: bonds (distance) C4'-P energy: -153.690 bonds (distance) P-C4' energy: -143.341 flat angles C4'-P-C4' energy: -159.749 flat angles P-C4'-P energy: -110.474 tors. eta vs tors. theta energy: -202.426 Dist. restrs. and SS energy: -144.000 (S_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: 154 Temperature: 1.150000 Total energy: -2547.643674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.643674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.843674 (E_RNA) where: Base-Base interactions energy: -1628.917 where: short stacking energy: -664.535 Base-Backbone interact. energy: 4.558 local terms energy: -750.483980 where: bonds (distance) C4'-P energy: -149.542 bonds (distance) P-C4' energy: -171.247 flat angles C4'-P-C4' energy: -171.819 flat angles P-C4'-P energy: -100.821 tors. eta vs tors. theta energy: -157.055 Dist. restrs. and SS energy: -172.800 (S_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: 154 Temperature: 1.200000 Total energy: -2236.941098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.941098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.741098 (E_RNA) where: Base-Base interactions energy: -1361.358 where: short stacking energy: -624.958 Base-Backbone interact. energy: -5.656 local terms energy: -682.727828 where: bonds (distance) C4'-P energy: -128.631 bonds (distance) P-C4' energy: -138.492 flat angles C4'-P-C4' energy: -158.920 flat angles P-C4'-P energy: -104.769 tors. eta vs tors. theta energy: -151.916 Dist. restrs. and SS energy: -187.200 (S_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: 154 Temperature: 1.250000 Total energy: -2084.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.318845 (E_RNA) where: Base-Base interactions energy: -1311.689 where: short stacking energy: -570.269 Base-Backbone interact. energy: -1.757 local terms energy: -626.872967 where: bonds (distance) C4'-P energy: -104.476 bonds (distance) P-C4' energy: -154.657 flat angles C4'-P-C4' energy: -144.678 flat angles P-C4'-P energy: -98.931 tors. eta vs tors. theta energy: -124.130 Dist. restrs. and SS energy: -144.000 (S_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: -1892.775308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.775308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.175308 (E_RNA) where: Base-Base interactions energy: -1135.153 where: short stacking energy: -492.191 Base-Backbone interact. energy: 2.010 local terms energy: -585.032380 where: bonds (distance) C4'-P energy: -134.048 bonds (distance) P-C4' energy: -143.656 flat angles C4'-P-C4' energy: -123.999 flat angles P-C4'-P energy: -93.565 tors. eta vs tors. theta energy: -89.764 Dist. restrs. and SS energy: -174.600 (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: 154 Temperature: 1.350000 Total energy: -1569.579418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.579418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.379418 (E_RNA) where: Base-Base interactions energy: -872.862 where: short stacking energy: -374.838 Base-Backbone interact. energy: -1.066 local terms energy: -517.451170 where: bonds (distance) C4'-P energy: -135.797 bonds (distance) P-C4' energy: -134.254 flat angles C4'-P-C4' energy: -132.104 flat angles P-C4'-P energy: -70.558 tors. eta vs tors. theta energy: -44.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -3270.190198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.190198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3084.790198 (E_RNA) where: Base-Base interactions energy: -2171.722 where: short stacking energy: -928.596 Base-Backbone interact. energy: -2.967 local terms energy: -910.101466 where: bonds (distance) C4'-P energy: -162.122 bonds (distance) P-C4' energy: -163.453 flat angles C4'-P-C4' energy: -192.821 flat angles P-C4'-P energy: -126.804 tors. eta vs tors. theta energy: -264.901 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -3105.316610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.316610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.116610 (E_RNA) where: Base-Base interactions energy: -2048.870 where: short stacking energy: -831.294 Base-Backbone interact. energy: -5.168 local terms energy: -882.078986 where: bonds (distance) C4'-P energy: -159.964 bonds (distance) P-C4' energy: -175.782 flat angles C4'-P-C4' energy: -190.379 flat angles P-C4'-P energy: -114.744 tors. eta vs tors. theta energy: -241.209 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -3011.407555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3011.407555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.207555 (E_RNA) where: Base-Base interactions energy: -2010.612 where: short stacking energy: -843.078 Base-Backbone interact. energy: 1.286 local terms energy: -823.881196 where: bonds (distance) C4'-P energy: -149.405 bonds (distance) P-C4' energy: -143.544 flat angles C4'-P-C4' energy: -179.652 flat angles P-C4'-P energy: -137.076 tors. eta vs tors. theta energy: -214.205 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2844.580639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.580639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2680.780639 (E_RNA) where: Base-Base interactions energy: -1864.670 where: short stacking energy: -776.536 Base-Backbone interact. energy: -2.832 local terms energy: -813.278714 where: bonds (distance) C4'-P energy: -144.741 bonds (distance) P-C4' energy: -145.079 flat angles C4'-P-C4' energy: -172.902 flat angles P-C4'-P energy: -130.527 tors. eta vs tors. theta energy: -220.029 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2787.069475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.069475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.869475 (E_RNA) where: Base-Base interactions energy: -1877.363 where: short stacking energy: -750.349 Base-Backbone interact. energy: -4.879 local terms energy: -762.627766 where: bonds (distance) C4'-P energy: -141.416 bonds (distance) P-C4' energy: -133.433 flat angles C4'-P-C4' energy: -174.478 flat angles P-C4'-P energy: -113.558 tors. eta vs tors. theta energy: -199.743 Dist. restrs. and SS energy: -142.200 (S_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: 155 Temperature: 1.150000 Total energy: -2550.392810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.392810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.792810 (E_RNA) where: Base-Base interactions energy: -1639.338 where: short stacking energy: -719.195 Base-Backbone interact. energy: -0.496 local terms energy: -735.958106 where: bonds (distance) C4'-P energy: -130.512 bonds (distance) P-C4' energy: -140.400 flat angles C4'-P-C4' energy: -152.338 flat angles P-C4'-P energy: -114.450 tors. eta vs tors. theta energy: -198.259 Dist. restrs. and SS energy: -174.600 (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: 155 Temperature: 1.200000 Total energy: -2316.902675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.902675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.502675 (E_RNA) where: Base-Base interactions energy: -1448.613 where: short stacking energy: -650.156 Base-Backbone interact. energy: -6.386 local terms energy: -676.503393 where: bonds (distance) C4'-P energy: -118.642 bonds (distance) P-C4' energy: -136.846 flat angles C4'-P-C4' energy: -154.451 flat angles P-C4'-P energy: -92.266 tors. eta vs tors. theta energy: -174.299 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2092.506484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.506484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.506484 (E_RNA) where: Base-Base interactions energy: -1331.470 where: short stacking energy: -575.101 Base-Backbone interact. energy: -3.573 local terms energy: -613.463213 where: bonds (distance) C4'-P energy: -142.186 bonds (distance) P-C4' energy: -123.315 flat angles C4'-P-C4' energy: -142.401 flat angles P-C4'-P energy: -84.447 tors. eta vs tors. theta energy: -121.116 Dist. restrs. and SS energy: -144.000 (S_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: -1866.657380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.657380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.257380 (E_RNA) where: Base-Base interactions energy: -1100.108 where: short stacking energy: -464.326 Base-Backbone interact. energy: -2.253 local terms energy: -578.895534 where: bonds (distance) C4'-P energy: -135.149 bonds (distance) P-C4' energy: -134.731 flat angles C4'-P-C4' energy: -129.230 flat angles P-C4'-P energy: -78.416 tors. eta vs tors. theta energy: -101.370 Dist. restrs. and SS energy: -185.400 (S_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: 155 Temperature: 1.350000 Total energy: -1527.843911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.843911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.443911 (E_RNA) where: Base-Base interactions energy: -838.515 where: short stacking energy: -374.377 Base-Backbone interact. energy: 8.676 local terms energy: -521.604905 where: bonds (distance) C4'-P energy: -123.112 bonds (distance) P-C4' energy: -129.620 flat angles C4'-P-C4' energy: -131.092 flat angles P-C4'-P energy: -79.946 tors. eta vs tors. theta energy: -57.834 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -3275.313453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.313453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.313453 (E_RNA) where: Base-Base interactions energy: -2182.563 where: short stacking energy: -921.967 Base-Backbone interact. energy: -4.066 local terms energy: -908.685268 where: bonds (distance) C4'-P energy: -153.326 bonds (distance) P-C4' energy: -163.533 flat angles C4'-P-C4' energy: -187.556 flat angles P-C4'-P energy: -133.973 tors. eta vs tors. theta energy: -270.298 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -3083.366888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.366888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.366888 (E_RNA) where: Base-Base interactions energy: -2051.573 where: short stacking energy: -851.539 Base-Backbone interact. energy: -6.353 local terms energy: -854.441166 where: bonds (distance) C4'-P energy: -157.053 bonds (distance) P-C4' energy: -152.256 flat angles C4'-P-C4' energy: -183.225 flat angles P-C4'-P energy: -133.146 tors. eta vs tors. theta energy: -228.761 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -3023.489194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.489194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.289194 (E_RNA) where: Base-Base interactions energy: -2009.408 where: short stacking energy: -869.244 Base-Backbone interact. energy: -5.415 local terms energy: -830.466858 where: bonds (distance) C4'-P energy: -145.176 bonds (distance) P-C4' energy: -159.842 flat angles C4'-P-C4' energy: -168.920 flat angles P-C4'-P energy: -118.529 tors. eta vs tors. theta energy: -238.001 Dist. restrs. and SS energy: -178.200 (S_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: 156 Temperature: 1.050000 Total energy: -2867.566998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2867.566998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.766998 (E_RNA) where: Base-Base interactions energy: -1840.358 where: short stacking energy: -793.696 Base-Backbone interact. energy: -2.384 local terms energy: -861.025333 where: bonds (distance) C4'-P energy: -152.501 bonds (distance) P-C4' energy: -179.048 flat angles C4'-P-C4' energy: -184.078 flat angles P-C4'-P energy: -114.080 tors. eta vs tors. theta energy: -231.319 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2788.048575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.048575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.448575 (E_RNA) where: Base-Base interactions energy: -1871.784 where: short stacking energy: -781.286 Base-Backbone interact. energy: 5.740 local terms energy: -783.404014 where: bonds (distance) C4'-P energy: -144.160 bonds (distance) P-C4' energy: -137.793 flat angles C4'-P-C4' energy: -178.731 flat angles P-C4'-P energy: -112.413 tors. eta vs tors. theta energy: -210.308 Dist. restrs. and SS energy: -138.600 (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: 156 Temperature: 1.150000 Total energy: -2523.919705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.919705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.719705 (E_RNA) where: Base-Base interactions energy: -1636.498 where: short stacking energy: -706.233 Base-Backbone interact. energy: 0.374 local terms energy: -709.596225 where: bonds (distance) C4'-P energy: -131.512 bonds (distance) P-C4' energy: -141.228 flat angles C4'-P-C4' energy: -158.369 flat angles P-C4'-P energy: -101.820 tors. eta vs tors. theta energy: -176.666 Dist. restrs. and SS energy: -178.200 (S_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: 156 Temperature: 1.200000 Total energy: -2242.762421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.762421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.962421 (E_RNA) where: Base-Base interactions energy: -1392.305 where: short stacking energy: -620.031 Base-Backbone interact. energy: -2.924 local terms energy: -665.733791 where: bonds (distance) C4'-P energy: -131.702 bonds (distance) P-C4' energy: -146.715 flat angles C4'-P-C4' energy: -142.889 flat angles P-C4'-P energy: -91.547 tors. eta vs tors. theta energy: -152.881 Dist. restrs. and SS energy: -181.800 (S_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: -2189.819961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.819961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.419961 (E_RNA) where: Base-Base interactions energy: -1369.492 where: short stacking energy: -592.631 Base-Backbone interact. energy: -2.437 local terms energy: -677.491332 where: bonds (distance) C4'-P energy: -163.726 bonds (distance) P-C4' energy: -123.615 flat angles C4'-P-C4' energy: -151.882 flat angles P-C4'-P energy: -107.222 tors. eta vs tors. theta energy: -131.047 Dist. restrs. and SS energy: -140.400 (S_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: 156 Temperature: 1.300000 Total energy: -1870.813456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.813456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.213456 (E_RNA) where: Base-Base interactions energy: -1078.770 where: short stacking energy: -485.007 Base-Backbone interact. energy: -1.730 local terms energy: -606.713280 where: bonds (distance) C4'-P energy: -122.606 bonds (distance) P-C4' energy: -153.882 flat angles C4'-P-C4' energy: -133.800 flat angles P-C4'-P energy: -96.432 tors. eta vs tors. theta energy: -99.993 Dist. restrs. and SS energy: -183.600 (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: 156 Temperature: 1.350000 Total energy: -1547.235480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.235480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.635480 (E_RNA) where: Base-Base interactions energy: -857.506 where: short stacking energy: -397.935 Base-Backbone interact. energy: -2.520 local terms energy: -503.609647 where: bonds (distance) C4'-P energy: -142.224 bonds (distance) P-C4' energy: -127.848 flat angles C4'-P-C4' energy: -122.161 flat angles P-C4'-P energy: -58.511 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: -183.600 (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: 157 Temperature: 0.900000 Total energy: -3288.952348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.952348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.552348 (E_RNA) where: Base-Base interactions energy: -2187.411 where: short stacking energy: -915.395 Base-Backbone interact. energy: -1.329 local terms energy: -914.812431 where: bonds (distance) C4'-P energy: -152.698 bonds (distance) P-C4' energy: -184.086 flat angles C4'-P-C4' energy: -198.767 flat angles P-C4'-P energy: -116.218 tors. eta vs tors. theta energy: -263.044 Dist. restrs. and SS energy: -185.400 (S_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: 157 Temperature: 0.950000 Total energy: -3099.045121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.045121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2929.845121 (E_RNA) where: Base-Base interactions energy: -2078.370 where: short stacking energy: -858.233 Base-Backbone interact. energy: -3.096 local terms energy: -848.379063 where: bonds (distance) C4'-P energy: -147.152 bonds (distance) P-C4' energy: -153.776 flat angles C4'-P-C4' energy: -196.454 flat angles P-C4'-P energy: -117.733 tors. eta vs tors. theta energy: -233.264 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -3018.870830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.870830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.270830 (E_RNA) where: Base-Base interactions energy: -2013.355 where: short stacking energy: -854.827 Base-Backbone interact. energy: 3.546 local terms energy: -834.461997 where: bonds (distance) C4'-P energy: -151.780 bonds (distance) P-C4' energy: -152.411 flat angles C4'-P-C4' energy: -173.662 flat angles P-C4'-P energy: -116.726 tors. eta vs tors. theta energy: -239.883 Dist. restrs. and SS energy: -174.600 (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: 157 Temperature: 1.050000 Total energy: -2912.160696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.160696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.560696 (E_RNA) where: Base-Base interactions energy: -1924.081 where: short stacking energy: -789.948 Base-Backbone interact. energy: -5.693 local terms energy: -816.786801 where: bonds (distance) C4'-P energy: -165.046 bonds (distance) P-C4' energy: -139.943 flat angles C4'-P-C4' energy: -187.515 flat angles P-C4'-P energy: -115.618 tors. eta vs tors. theta energy: -208.664 Dist. restrs. and SS energy: -165.600 (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: 157 Temperature: 1.100000 Total energy: -2750.330540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.330540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.130540 (E_RNA) where: Base-Base interactions energy: -1859.700 where: short stacking energy: -771.368 Base-Backbone interact. energy: 5.256 local terms energy: -753.686891 where: bonds (distance) C4'-P energy: -132.794 bonds (distance) P-C4' energy: -144.376 flat angles C4'-P-C4' energy: -148.161 flat angles P-C4'-P energy: -112.459 tors. eta vs tors. theta energy: -215.897 Dist. restrs. and SS energy: -142.200 (S_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: 157 Temperature: 1.150000 Total energy: -2570.468299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.468299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2394.068299 (E_RNA) where: Base-Base interactions energy: -1667.007 where: short stacking energy: -699.806 Base-Backbone interact. energy: -3.301 local terms energy: -723.760356 where: bonds (distance) C4'-P energy: -121.527 bonds (distance) P-C4' energy: -135.720 flat angles C4'-P-C4' energy: -175.602 flat angles P-C4'-P energy: -106.994 tors. eta vs tors. theta energy: -183.918 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2273.432081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.432081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.832081 (E_RNA) where: Base-Base interactions energy: -1403.598 where: short stacking energy: -631.785 Base-Backbone interact. energy: -0.676 local terms energy: -685.558699 where: bonds (distance) C4'-P energy: -161.036 bonds (distance) P-C4' energy: -137.629 flat angles C4'-P-C4' energy: -160.702 flat angles P-C4'-P energy: -64.346 tors. eta vs tors. theta energy: -161.845 Dist. restrs. and SS energy: -183.600 (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: 157 Temperature: 1.250000 Total energy: -2125.920120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.920120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.720120 (E_RNA) where: Base-Base interactions energy: -1373.377 where: short stacking energy: -559.029 Base-Backbone interact. energy: -2.140 local terms energy: -608.203523 where: bonds (distance) C4'-P energy: -128.399 bonds (distance) P-C4' energy: -132.936 flat angles C4'-P-C4' energy: -137.455 flat angles P-C4'-P energy: -100.926 tors. eta vs tors. theta energy: -108.488 Dist. restrs. and SS energy: -142.200 (S_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: 157 Temperature: 1.300000 Total energy: -1893.774772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.774772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.174772 (E_RNA) where: Base-Base interactions energy: -1134.337 where: short stacking energy: -497.084 Base-Backbone interact. energy: -1.470 local terms energy: -574.367313 where: bonds (distance) C4'-P energy: -120.846 bonds (distance) P-C4' energy: -126.320 flat angles C4'-P-C4' energy: -145.262 flat angles P-C4'-P energy: -80.585 tors. eta vs tors. theta energy: -101.354 Dist. restrs. and SS energy: -183.600 (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: 157 Temperature: 1.350000 Total energy: -1595.736496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.736496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1408.536496 (E_RNA) where: Base-Base interactions energy: -920.487 where: short stacking energy: -394.724 Base-Backbone interact. energy: 1.648 local terms energy: -489.697554 where: bonds (distance) C4'-P energy: -118.387 bonds (distance) P-C4' energy: -114.485 flat angles C4'-P-C4' energy: -128.502 flat angles P-C4'-P energy: -73.345 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -3311.258592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.258592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.858592 (E_RNA) where: Base-Base interactions energy: -2203.870 where: short stacking energy: -926.099 Base-Backbone interact. energy: -2.631 local terms energy: -919.357334 where: bonds (distance) C4'-P energy: -162.868 bonds (distance) P-C4' energy: -170.670 flat angles C4'-P-C4' energy: -196.021 flat angles P-C4'-P energy: -132.941 tors. eta vs tors. theta energy: -256.857 Dist. restrs. and SS energy: -185.400 (S_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: 158 Temperature: 0.950000 Total energy: -3101.999309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.999309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.999309 (E_RNA) where: Base-Base interactions energy: -2039.839 where: short stacking energy: -886.844 Base-Backbone interact. energy: -2.760 local terms energy: -888.399597 where: bonds (distance) C4'-P energy: -154.464 bonds (distance) P-C4' energy: -158.682 flat angles C4'-P-C4' energy: -193.386 flat angles P-C4'-P energy: -128.038 tors. eta vs tors. theta energy: -253.830 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -3005.892007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.892007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.692007 (E_RNA) where: Base-Base interactions energy: -1984.650 where: short stacking energy: -848.897 Base-Backbone interact. energy: -0.134 local terms energy: -842.907931 where: bonds (distance) C4'-P energy: -158.860 bonds (distance) P-C4' energy: -143.482 flat angles C4'-P-C4' energy: -166.603 flat angles P-C4'-P energy: -137.378 tors. eta vs tors. theta energy: -236.585 Dist. restrs. and SS energy: -178.200 (S_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: 158 Temperature: 1.050000 Total energy: -2852.263356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2852.263356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.063356 (E_RNA) where: Base-Base interactions energy: -1880.611 where: short stacking energy: -778.866 Base-Backbone interact. energy: -0.373 local terms energy: -811.078744 where: bonds (distance) C4'-P energy: -140.174 bonds (distance) P-C4' energy: -153.815 flat angles C4'-P-C4' energy: -182.831 flat angles P-C4'-P energy: -111.330 tors. eta vs tors. theta energy: -222.928 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2785.771119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.771119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.771119 (E_RNA) where: Base-Base interactions energy: -1879.701 where: short stacking energy: -755.195 Base-Backbone interact. energy: -3.281 local terms energy: -758.789570 where: bonds (distance) C4'-P energy: -142.717 bonds (distance) P-C4' energy: -128.662 flat angles C4'-P-C4' energy: -163.881 flat angles P-C4'-P energy: -108.041 tors. eta vs tors. theta energy: -215.487 Dist. restrs. and SS energy: -144.000 (S_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: 158 Temperature: 1.150000 Total energy: -2635.349246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.349246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.749246 (E_RNA) where: Base-Base interactions energy: -1724.871 where: short stacking energy: -715.487 Base-Backbone interact. energy: -2.414 local terms energy: -733.465168 where: bonds (distance) C4'-P energy: -132.867 bonds (distance) P-C4' energy: -142.544 flat angles C4'-P-C4' energy: -151.502 flat angles P-C4'-P energy: -117.431 tors. eta vs tors. theta energy: -189.121 Dist. restrs. and SS energy: -174.600 (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: 158 Temperature: 1.200000 Total energy: -2245.946865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.946865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.146865 (E_RNA) where: Base-Base interactions energy: -1374.779 where: short stacking energy: -603.592 Base-Backbone interact. energy: -2.704 local terms energy: -686.663943 where: bonds (distance) C4'-P energy: -136.290 bonds (distance) P-C4' energy: -145.686 flat angles C4'-P-C4' energy: -168.272 flat angles P-C4'-P energy: -90.652 tors. eta vs tors. theta energy: -145.764 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2213.513859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.513859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.313859 (E_RNA) where: Base-Base interactions energy: -1460.909 where: short stacking energy: -609.757 Base-Backbone interact. energy: 2.967 local terms energy: -613.371986 where: bonds (distance) C4'-P energy: -122.444 bonds (distance) P-C4' energy: -118.978 flat angles C4'-P-C4' energy: -155.199 flat angles P-C4'-P energy: -77.540 tors. eta vs tors. theta energy: -139.211 Dist. restrs. and SS energy: -142.200 (S_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: -1919.497804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.497804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.497804 (E_RNA) where: Base-Base interactions energy: -1183.986 where: short stacking energy: -518.704 Base-Backbone interact. energy: -1.100 local terms energy: -554.412531 where: bonds (distance) C4'-P energy: -116.606 bonds (distance) P-C4' energy: -129.730 flat angles C4'-P-C4' energy: -135.076 flat angles P-C4'-P energy: -75.568 tors. eta vs tors. theta energy: -97.432 Dist. restrs. and SS energy: -180.000 (S_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: 158 Temperature: 1.350000 Total energy: -1619.785006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.785006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1448.785006 (E_RNA) where: Base-Base interactions energy: -931.613 where: short stacking energy: -414.164 Base-Backbone interact. energy: -3.423 local terms energy: -513.748617 where: bonds (distance) C4'-P energy: -127.062 bonds (distance) P-C4' energy: -125.798 flat angles C4'-P-C4' energy: -125.363 flat angles P-C4'-P energy: -78.565 tors. eta vs tors. theta energy: -56.960 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -3317.891548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.891548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.491548 (E_RNA) where: Base-Base interactions energy: -2214.092 where: short stacking energy: -919.763 Base-Backbone interact. energy: -5.620 local terms energy: -912.779403 where: bonds (distance) C4'-P energy: -162.703 bonds (distance) P-C4' energy: -173.295 flat angles C4'-P-C4' energy: -190.871 flat angles P-C4'-P energy: -120.904 tors. eta vs tors. theta energy: -265.007 Dist. restrs. and SS energy: -185.400 (S_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: 159 Temperature: 0.950000 Total energy: -3079.193426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.193426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.393426 (E_RNA) where: Base-Base interactions energy: -2049.046 where: short stacking energy: -856.303 Base-Backbone interact. energy: -4.365 local terms energy: -852.983343 where: bonds (distance) C4'-P energy: -158.960 bonds (distance) P-C4' energy: -162.283 flat angles C4'-P-C4' energy: -174.271 flat angles P-C4'-P energy: -118.991 tors. eta vs tors. theta energy: -238.479 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -3027.056013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.456013 (E_RNA) where: Base-Base interactions energy: -1957.526 where: short stacking energy: -845.084 Base-Backbone interact. energy: -5.630 local terms energy: -889.300036 where: bonds (distance) C4'-P energy: -159.099 bonds (distance) P-C4' energy: -169.154 flat angles C4'-P-C4' energy: -189.613 flat angles P-C4'-P energy: -128.147 tors. eta vs tors. theta energy: -243.287 Dist. restrs. and SS energy: -174.600 (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: 159 Temperature: 1.050000 Total energy: -2875.726411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2875.726411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.926411 (E_RNA) where: Base-Base interactions energy: -1878.235 where: short stacking energy: -794.122 Base-Backbone interact. energy: 1.099 local terms energy: -834.790486 where: bonds (distance) C4'-P energy: -153.863 bonds (distance) P-C4' energy: -148.827 flat angles C4'-P-C4' energy: -175.464 flat angles P-C4'-P energy: -131.692 tors. eta vs tors. theta energy: -224.945 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2777.413004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2777.413004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.213004 (E_RNA) where: Base-Base interactions energy: -1847.364 where: short stacking energy: -769.602 Base-Backbone interact. energy: -4.014 local terms energy: -783.834968 where: bonds (distance) C4'-P energy: -122.605 bonds (distance) P-C4' energy: -174.749 flat angles C4'-P-C4' energy: -171.214 flat angles P-C4'-P energy: -107.530 tors. eta vs tors. theta energy: -207.737 Dist. restrs. and SS energy: -142.200 (S_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: 159 Temperature: 1.150000 Total energy: -2632.326216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.326216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.726216 (E_RNA) where: Base-Base interactions energy: -1721.095 where: short stacking energy: -735.207 Base-Backbone interact. energy: -3.460 local terms energy: -733.171556 where: bonds (distance) C4'-P energy: -138.288 bonds (distance) P-C4' energy: -124.819 flat angles C4'-P-C4' energy: -162.083 flat angles P-C4'-P energy: -103.063 tors. eta vs tors. theta energy: -204.918 Dist. restrs. and SS energy: -174.600 (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: 159 Temperature: 1.200000 Total energy: -2302.217167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.217167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.617167 (E_RNA) where: Base-Base interactions energy: -1432.080 where: short stacking energy: -640.843 Base-Backbone interact. energy: -1.717 local terms energy: -684.820199 where: bonds (distance) C4'-P energy: -135.366 bonds (distance) P-C4' energy: -128.048 flat angles C4'-P-C4' energy: -163.248 flat angles P-C4'-P energy: -98.040 tors. eta vs tors. theta energy: -160.118 Dist. restrs. and SS energy: -183.600 (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: 159 Temperature: 1.250000 Total energy: -2147.702586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.702586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.902586 (E_RNA) where: Base-Base interactions energy: -1386.030 where: short stacking energy: -596.630 Base-Backbone interact. energy: -1.383 local terms energy: -623.489702 where: bonds (distance) C4'-P energy: -111.017 bonds (distance) P-C4' energy: -117.388 flat angles C4'-P-C4' energy: -156.536 flat angles P-C4'-P energy: -103.933 tors. eta vs tors. theta energy: -134.615 Dist. restrs. and SS energy: -136.800 (S_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: 159 Temperature: 1.300000 Total energy: -1910.767069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.767069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.167069 (E_RNA) where: Base-Base interactions energy: -1170.109 where: short stacking energy: -506.660 Base-Backbone interact. energy: 0.167 local terms energy: -557.225947 where: bonds (distance) C4'-P energy: -116.794 bonds (distance) P-C4' energy: -137.640 flat angles C4'-P-C4' energy: -134.669 flat angles P-C4'-P energy: -77.658 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: -183.600 (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: 159 Temperature: 1.350000 Total energy: -1611.142597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.142597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.342597 (E_RNA) where: Base-Base interactions energy: -925.671 where: short stacking energy: -440.971 Base-Backbone interact. energy: -0.352 local terms energy: -512.319521 where: bonds (distance) C4'-P energy: -113.244 bonds (distance) P-C4' energy: -106.881 flat angles C4'-P-C4' energy: -146.853 flat angles P-C4'-P energy: -73.044 tors. eta vs tors. theta energy: -72.297 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -3292.806275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.806275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.006275 (E_RNA) where: Base-Base interactions energy: -2218.459 where: short stacking energy: -924.994 Base-Backbone interact. energy: -3.871 local terms energy: -888.675689 where: bonds (distance) C4'-P energy: -164.811 bonds (distance) P-C4' energy: -155.768 flat angles C4'-P-C4' energy: -188.402 flat angles P-C4'-P energy: -118.214 tors. eta vs tors. theta energy: -261.481 Dist. restrs. and SS energy: -181.800 (S_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: 160 Temperature: 0.950000 Total energy: -3090.821979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.821979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.821979 (E_RNA) where: Base-Base interactions energy: -2060.004 where: short stacking energy: -846.784 Base-Backbone interact. energy: -7.158 local terms energy: -852.660191 where: bonds (distance) C4'-P energy: -165.888 bonds (distance) P-C4' energy: -158.867 flat angles C4'-P-C4' energy: -178.122 flat angles P-C4'-P energy: -127.973 tors. eta vs tors. theta energy: -221.810 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -3046.960591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.960591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.560591 (E_RNA) where: Base-Base interactions energy: -1993.158 where: short stacking energy: -867.210 Base-Backbone interact. energy: -4.579 local terms energy: -872.823094 where: bonds (distance) C4'-P energy: -156.688 bonds (distance) P-C4' energy: -154.640 flat angles C4'-P-C4' energy: -192.028 flat angles P-C4'-P energy: -124.978 tors. eta vs tors. theta energy: -244.489 Dist. restrs. and SS energy: -176.400 (S_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: 160 Temperature: 1.050000 Total energy: -2900.575326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2900.575326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.175326 (E_RNA) where: Base-Base interactions energy: -1922.750 where: short stacking energy: -805.977 Base-Backbone interact. energy: -1.896 local terms energy: -808.530056 where: bonds (distance) C4'-P energy: -136.495 bonds (distance) P-C4' energy: -143.617 flat angles C4'-P-C4' energy: -171.262 flat angles P-C4'-P energy: -122.965 tors. eta vs tors. theta energy: -234.191 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2761.607310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.607310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.007310 (E_RNA) where: Base-Base interactions energy: -1857.802 where: short stacking energy: -768.850 Base-Backbone interact. energy: -0.973 local terms energy: -764.233164 where: bonds (distance) C4'-P energy: -146.625 bonds (distance) P-C4' energy: -154.514 flat angles C4'-P-C4' energy: -167.205 flat angles P-C4'-P energy: -86.585 tors. eta vs tors. theta energy: -209.304 Dist. restrs. and SS energy: -138.600 (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: 160 Temperature: 1.150000 Total energy: -2603.209071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.209071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.009071 (E_RNA) where: Base-Base interactions energy: -1688.859 where: short stacking energy: -715.281 Base-Backbone interact. energy: 0.214 local terms energy: -745.363229 where: bonds (distance) C4'-P energy: -131.721 bonds (distance) P-C4' energy: -166.436 flat angles C4'-P-C4' energy: -169.829 flat angles P-C4'-P energy: -86.716 tors. eta vs tors. theta energy: -190.661 Dist. restrs. and SS energy: -169.200 (S_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: 160 Temperature: 1.200000 Total energy: -2303.153623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.153623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.953623 (E_RNA) where: Base-Base interactions energy: -1447.008 where: short stacking energy: -595.195 Base-Backbone interact. energy: -2.271 local terms energy: -666.674731 where: bonds (distance) C4'-P energy: -136.811 bonds (distance) P-C4' energy: -142.851 flat angles C4'-P-C4' energy: -151.178 flat angles P-C4'-P energy: -93.254 tors. eta vs tors. theta energy: -142.582 Dist. restrs. and SS energy: -187.200 (S_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: 160 Temperature: 1.250000 Total energy: -2098.493736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.493736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.293736 (E_RNA) where: Base-Base interactions energy: -1338.487 where: short stacking energy: -553.377 Base-Backbone interact. energy: -4.924 local terms energy: -612.882553 where: bonds (distance) C4'-P energy: -126.826 bonds (distance) P-C4' energy: -135.157 flat angles C4'-P-C4' energy: -141.245 flat angles P-C4'-P energy: -94.651 tors. eta vs tors. theta energy: -115.004 Dist. restrs. and SS energy: -142.200 (S_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: 160 Temperature: 1.300000 Total energy: -1842.851668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.851668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.051668 (E_RNA) where: Base-Base interactions energy: -1099.362 where: short stacking energy: -485.151 Base-Backbone interact. energy: -2.969 local terms energy: -558.720580 where: bonds (distance) C4'-P energy: -100.896 bonds (distance) P-C4' energy: -150.781 flat angles C4'-P-C4' energy: -151.788 flat angles P-C4'-P energy: -72.479 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: -181.800 (S_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: 160 Temperature: 1.350000 Total energy: -1616.860034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.860034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.460034 (E_RNA) where: Base-Base interactions energy: -882.131 where: short stacking energy: -406.422 Base-Backbone interact. energy: 0.325 local terms energy: -549.654412 where: bonds (distance) C4'-P energy: -135.690 bonds (distance) P-C4' energy: -130.561 flat angles C4'-P-C4' energy: -150.636 flat angles P-C4'-P energy: -86.764 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -3286.317984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3286.317984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.117984 (E_RNA) where: Base-Base interactions energy: -2167.504 where: short stacking energy: -897.652 Base-Backbone interact. energy: -4.585 local terms energy: -927.028230 where: bonds (distance) C4'-P energy: -160.490 bonds (distance) P-C4' energy: -174.633 flat angles C4'-P-C4' energy: -187.090 flat angles P-C4'-P energy: -136.941 tors. eta vs tors. theta energy: -267.873 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -3069.688212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.688212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.688212 (E_RNA) where: Base-Base interactions energy: -2079.493 where: short stacking energy: -828.098 Base-Backbone interact. energy: -3.632 local terms energy: -815.563003 where: bonds (distance) C4'-P energy: -157.630 bonds (distance) P-C4' energy: -156.081 flat angles C4'-P-C4' energy: -175.059 flat angles P-C4'-P energy: -103.671 tors. eta vs tors. theta energy: -223.122 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -3028.021079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.021079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.821079 (E_RNA) where: Base-Base interactions energy: -2015.165 where: short stacking energy: -816.954 Base-Backbone interact. energy: -5.624 local terms energy: -829.032016 where: bonds (distance) C4'-P energy: -145.671 bonds (distance) P-C4' energy: -143.827 flat angles C4'-P-C4' energy: -191.057 flat angles P-C4'-P energy: -116.916 tors. eta vs tors. theta energy: -231.561 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2914.163886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2914.163886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.163886 (E_RNA) where: Base-Base interactions energy: -1920.968 where: short stacking energy: -788.165 Base-Backbone interact. energy: -3.084 local terms energy: -828.112384 where: bonds (distance) C4'-P energy: -146.796 bonds (distance) P-C4' energy: -162.432 flat angles C4'-P-C4' energy: -186.666 flat angles P-C4'-P energy: -109.027 tors. eta vs tors. theta energy: -223.191 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2759.064722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.064722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.664722 (E_RNA) where: Base-Base interactions energy: -1818.227 where: short stacking energy: -754.271 Base-Backbone interact. energy: -3.740 local terms energy: -796.698257 where: bonds (distance) C4'-P energy: -147.382 bonds (distance) P-C4' energy: -147.168 flat angles C4'-P-C4' energy: -168.211 flat angles P-C4'-P energy: -115.106 tors. eta vs tors. theta energy: -218.832 Dist. restrs. and SS energy: -140.400 (S_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: 161 Temperature: 1.150000 Total energy: -2634.882755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.882755 (E_RNA) where: Base-Base interactions energy: -1717.903 where: short stacking energy: -729.834 Base-Backbone interact. energy: 7.786 local terms energy: -744.765571 where: bonds (distance) C4'-P energy: -126.239 bonds (distance) P-C4' energy: -156.035 flat angles C4'-P-C4' energy: -169.625 flat angles P-C4'-P energy: -103.121 tors. eta vs tors. theta energy: -189.745 Dist. restrs. and SS energy: -180.000 (S_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: 161 Temperature: 1.200000 Total energy: -2290.104709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.104709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.504709 (E_RNA) where: Base-Base interactions energy: -1406.090 where: short stacking energy: -631.942 Base-Backbone interact. energy: -1.413 local terms energy: -699.001567 where: bonds (distance) C4'-P energy: -147.129 bonds (distance) P-C4' energy: -149.790 flat angles C4'-P-C4' energy: -149.212 flat angles P-C4'-P energy: -103.389 tors. eta vs tors. theta energy: -149.481 Dist. restrs. and SS energy: -183.600 (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: 161 Temperature: 1.250000 Total energy: -2206.404927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.404927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.004927 (E_RNA) where: Base-Base interactions energy: -1431.990 where: short stacking energy: -610.295 Base-Backbone interact. energy: -0.376 local terms energy: -633.639055 where: bonds (distance) C4'-P energy: -113.273 bonds (distance) P-C4' energy: -128.306 flat angles C4'-P-C4' energy: -155.576 flat angles P-C4'-P energy: -104.185 tors. eta vs tors. theta energy: -132.299 Dist. restrs. and SS energy: -140.400 (S_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: 161 Temperature: 1.300000 Total energy: -1828.519507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.519507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.919507 (E_RNA) where: Base-Base interactions energy: -1067.662 where: short stacking energy: -475.254 Base-Backbone interact. energy: -0.693 local terms energy: -576.563949 where: bonds (distance) C4'-P energy: -123.788 bonds (distance) P-C4' energy: -139.305 flat angles C4'-P-C4' energy: -150.791 flat angles P-C4'-P energy: -83.597 tors. eta vs tors. theta energy: -79.083 Dist. restrs. and SS energy: -183.600 (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: 161 Temperature: 1.350000 Total energy: -1596.400436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.400436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.400436 (E_RNA) where: Base-Base interactions energy: -917.049 where: short stacking energy: -430.470 Base-Backbone interact. energy: -0.368 local terms energy: -498.983333 where: bonds (distance) C4'-P energy: -122.663 bonds (distance) P-C4' energy: -135.713 flat angles C4'-P-C4' energy: -121.117 flat angles P-C4'-P energy: -64.520 tors. eta vs tors. theta energy: -54.972 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -3287.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.354807 (E_RNA) where: Base-Base interactions energy: -2170.583 where: short stacking energy: -906.555 Base-Backbone interact. energy: -4.760 local terms energy: -927.012449 where: bonds (distance) C4'-P energy: -158.821 bonds (distance) P-C4' energy: -169.311 flat angles C4'-P-C4' energy: -192.839 flat angles P-C4'-P energy: -137.530 tors. eta vs tors. theta energy: -268.511 Dist. restrs. and SS energy: -185.400 (S_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: 162 Temperature: 0.950000 Total energy: -3083.959654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3083.959654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.159654 (E_RNA) where: Base-Base interactions energy: -2062.494 where: short stacking energy: -879.644 Base-Backbone interact. energy: -0.489 local terms energy: -848.177118 where: bonds (distance) C4'-P energy: -158.677 bonds (distance) P-C4' energy: -152.140 flat angles C4'-P-C4' energy: -180.782 flat angles P-C4'-P energy: -127.238 tors. eta vs tors. theta energy: -229.340 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2993.180487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.180487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.180487 (E_RNA) where: Base-Base interactions energy: -1995.170 where: short stacking energy: -838.947 Base-Backbone interact. energy: -1.117 local terms energy: -816.892832 where: bonds (distance) C4'-P energy: -143.092 bonds (distance) P-C4' energy: -148.440 flat angles C4'-P-C4' energy: -168.410 flat angles P-C4'-P energy: -120.702 tors. eta vs tors. theta energy: -236.249 Dist. restrs. and SS energy: -180.000 (S_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: 162 Temperature: 1.050000 Total energy: -2886.682876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.682876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.082876 (E_RNA) where: Base-Base interactions energy: -1910.744 where: short stacking energy: -821.042 Base-Backbone interact. energy: -2.003 local terms energy: -808.335441 where: bonds (distance) C4'-P energy: -135.188 bonds (distance) P-C4' energy: -158.740 flat angles C4'-P-C4' energy: -180.727 flat angles P-C4'-P energy: -105.242 tors. eta vs tors. theta energy: -228.437 Dist. restrs. and SS energy: -165.600 (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: 162 Temperature: 1.100000 Total energy: -2763.173346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.173346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.373346 (E_RNA) where: Base-Base interactions energy: -1863.602 where: short stacking energy: -766.147 Base-Backbone interact. energy: -0.603 local terms energy: -762.167775 where: bonds (distance) C4'-P energy: -119.911 bonds (distance) P-C4' energy: -165.337 flat angles C4'-P-C4' energy: -176.142 flat angles P-C4'-P energy: -97.773 tors. eta vs tors. theta energy: -203.004 Dist. restrs. and SS energy: -136.800 (S_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: 162 Temperature: 1.150000 Total energy: -2595.765200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.765200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.365200 (E_RNA) where: Base-Base interactions energy: -1639.069 where: short stacking energy: -718.299 Base-Backbone interact. energy: -3.515 local terms energy: -776.781745 where: bonds (distance) C4'-P energy: -147.572 bonds (distance) P-C4' energy: -159.774 flat angles C4'-P-C4' energy: -168.873 flat angles P-C4'-P energy: -118.448 tors. eta vs tors. theta energy: -182.114 Dist. restrs. and SS energy: -176.400 (S_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: 162 Temperature: 1.200000 Total energy: -2199.307059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.307059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.707059 (E_RNA) where: Base-Base interactions energy: -1339.110 where: short stacking energy: -570.572 Base-Backbone interact. energy: -2.359 local terms energy: -674.238156 where: bonds (distance) C4'-P energy: -141.553 bonds (distance) P-C4' energy: -146.220 flat angles C4'-P-C4' energy: -145.907 flat angles P-C4'-P energy: -88.114 tors. eta vs tors. theta energy: -152.446 Dist. restrs. and SS energy: -183.600 (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: 162 Temperature: 1.250000 Total energy: -2105.821837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.821837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.421837 (E_RNA) where: Base-Base interactions energy: -1346.906 where: short stacking energy: -561.102 Base-Backbone interact. energy: -4.700 local terms energy: -613.815679 where: bonds (distance) C4'-P energy: -138.996 bonds (distance) P-C4' energy: -133.149 flat angles C4'-P-C4' energy: -146.889 flat angles P-C4'-P energy: -70.315 tors. eta vs tors. theta energy: -124.466 Dist. restrs. and SS energy: -140.400 (S_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: 162 Temperature: 1.300000 Total energy: -1891.801049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.801049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.401049 (E_RNA) where: Base-Base interactions energy: -1088.853 where: short stacking energy: -488.874 Base-Backbone interact. energy: -4.373 local terms energy: -613.175279 where: bonds (distance) C4'-P energy: -133.824 bonds (distance) P-C4' energy: -155.374 flat angles C4'-P-C4' energy: -141.511 flat angles P-C4'-P energy: -86.109 tors. eta vs tors. theta energy: -96.357 Dist. restrs. and SS energy: -185.400 (S_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: 162 Temperature: 1.350000 Total energy: -1587.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1409.090843 (E_RNA) where: Base-Base interactions energy: -881.909 where: short stacking energy: -380.096 Base-Backbone interact. energy: -0.976 local terms energy: -526.206040 where: bonds (distance) C4'-P energy: -132.990 bonds (distance) P-C4' energy: -119.250 flat angles C4'-P-C4' energy: -141.129 flat angles P-C4'-P energy: -84.386 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -3285.558189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.558189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.158189 (E_RNA) where: Base-Base interactions energy: -2193.005 where: short stacking energy: -931.403 Base-Backbone interact. energy: -3.742 local terms energy: -903.410968 where: bonds (distance) C4'-P energy: -157.528 bonds (distance) P-C4' energy: -165.181 flat angles C4'-P-C4' energy: -187.700 flat angles P-C4'-P energy: -127.898 tors. eta vs tors. theta energy: -265.104 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -3063.721333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.721333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.521333 (E_RNA) where: Base-Base interactions energy: -2047.395 where: short stacking energy: -831.194 Base-Backbone interact. energy: -1.056 local terms energy: -846.070150 where: bonds (distance) C4'-P energy: -151.308 bonds (distance) P-C4' energy: -168.094 flat angles C4'-P-C4' energy: -175.005 flat angles P-C4'-P energy: -125.398 tors. eta vs tors. theta energy: -226.265 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -3019.584221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.584221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.184221 (E_RNA) where: Base-Base interactions energy: -2010.041 where: short stacking energy: -849.938 Base-Backbone interact. energy: -2.517 local terms energy: -830.625879 where: bonds (distance) C4'-P energy: -142.908 bonds (distance) P-C4' energy: -153.486 flat angles C4'-P-C4' energy: -187.522 flat angles P-C4'-P energy: -119.768 tors. eta vs tors. theta energy: -226.941 Dist. restrs. and SS energy: -176.400 (S_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: 163 Temperature: 1.050000 Total energy: -2904.532562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.532562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.532562 (E_RNA) where: Base-Base interactions energy: -1906.042 where: short stacking energy: -824.991 Base-Backbone interact. energy: -3.082 local terms energy: -833.408818 where: bonds (distance) C4'-P energy: -145.271 bonds (distance) P-C4' energy: -166.710 flat angles C4'-P-C4' energy: -173.369 flat angles P-C4'-P energy: -128.651 tors. eta vs tors. theta energy: -219.408 Dist. restrs. and SS energy: -162.000 (S_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: 163 Temperature: 1.100000 Total energy: -2748.141093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.141093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.541093 (E_RNA) where: Base-Base interactions energy: -1861.582 where: short stacking energy: -762.748 Base-Backbone interact. energy: -1.912 local terms energy: -746.047452 where: bonds (distance) C4'-P energy: -110.366 bonds (distance) P-C4' energy: -146.737 flat angles C4'-P-C4' energy: -171.052 flat angles P-C4'-P energy: -106.532 tors. eta vs tors. theta energy: -211.361 Dist. restrs. and SS energy: -138.600 (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: 163 Temperature: 1.150000 Total energy: -2636.220440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.220440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.020440 (E_RNA) where: Base-Base interactions energy: -1721.123 where: short stacking energy: -737.022 Base-Backbone interact. energy: -3.943 local terms energy: -732.954630 where: bonds (distance) C4'-P energy: -140.278 bonds (distance) P-C4' energy: -134.108 flat angles C4'-P-C4' energy: -151.526 flat angles P-C4'-P energy: -104.996 tors. eta vs tors. theta energy: -202.046 Dist. restrs. and SS energy: -178.200 (S_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: 163 Temperature: 1.200000 Total energy: -2194.623242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.623242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.823242 (E_RNA) where: Base-Base interactions energy: -1325.217 where: short stacking energy: -584.397 Base-Backbone interact. energy: 0.977 local terms energy: -688.583829 where: bonds (distance) C4'-P energy: -142.210 bonds (distance) P-C4' energy: -151.069 flat angles C4'-P-C4' energy: -154.237 flat angles P-C4'-P energy: -109.300 tors. eta vs tors. theta energy: -131.768 Dist. restrs. and SS energy: -181.800 (S_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: 163 Temperature: 1.250000 Total energy: -2125.385928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.385928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.185928 (E_RNA) where: Base-Base interactions energy: -1330.831 where: short stacking energy: -556.980 Base-Backbone interact. energy: -7.464 local terms energy: -644.891107 where: bonds (distance) C4'-P energy: -132.420 bonds (distance) P-C4' energy: -155.236 flat angles C4'-P-C4' energy: -147.154 flat angles P-C4'-P energy: -82.315 tors. eta vs tors. theta energy: -127.766 Dist. restrs. and SS energy: -142.200 (S_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: -1876.049327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.049327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.249327 (E_RNA) where: Base-Base interactions energy: -1145.594 where: short stacking energy: -511.894 Base-Backbone interact. energy: -1.551 local terms energy: -547.104318 where: bonds (distance) C4'-P energy: -117.256 bonds (distance) P-C4' energy: -108.078 flat angles C4'-P-C4' energy: -132.112 flat angles P-C4'-P energy: -88.724 tors. eta vs tors. theta energy: -100.934 Dist. restrs. and SS energy: -181.800 (S_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: 163 Temperature: 1.350000 Total energy: -1614.609534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.609534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1436.409534 (E_RNA) where: Base-Base interactions energy: -913.922 where: short stacking energy: -406.803 Base-Backbone interact. energy: 0.884 local terms energy: -523.371997 where: bonds (distance) C4'-P energy: -104.390 bonds (distance) P-C4' energy: -154.283 flat angles C4'-P-C4' energy: -145.630 flat angles P-C4'-P energy: -55.643 tors. eta vs tors. theta energy: -63.426 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -3284.788854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.788854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.588854 (E_RNA) where: Base-Base interactions energy: -2164.040 where: short stacking energy: -901.964 Base-Backbone interact. energy: -2.840 local terms energy: -930.709067 where: bonds (distance) C4'-P energy: -173.491 bonds (distance) P-C4' energy: -170.680 flat angles C4'-P-C4' energy: -195.009 flat angles P-C4'-P energy: -135.980 tors. eta vs tors. theta energy: -255.550 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -3067.478504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.478504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.678504 (E_RNA) where: Base-Base interactions energy: -2064.180 where: short stacking energy: -849.646 Base-Backbone interact. energy: 1.856 local terms energy: -832.354373 where: bonds (distance) C4'-P energy: -144.120 bonds (distance) P-C4' energy: -149.437 flat angles C4'-P-C4' energy: -187.391 flat angles P-C4'-P energy: -126.423 tors. eta vs tors. theta energy: -224.983 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2985.675493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.675493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.475493 (E_RNA) where: Base-Base interactions energy: -1983.661 where: short stacking energy: -858.916 Base-Backbone interact. energy: -3.194 local terms energy: -820.620085 where: bonds (distance) C4'-P energy: -153.757 bonds (distance) P-C4' energy: -157.121 flat angles C4'-P-C4' energy: -176.344 flat angles P-C4'-P energy: -104.156 tors. eta vs tors. theta energy: -229.242 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2925.598088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.598088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.598088 (E_RNA) where: Base-Base interactions energy: -1919.846 where: short stacking energy: -801.737 Base-Backbone interact. energy: -1.241 local terms energy: -842.511168 where: bonds (distance) C4'-P energy: -151.378 bonds (distance) P-C4' energy: -157.001 flat angles C4'-P-C4' energy: -184.530 flat angles P-C4'-P energy: -121.654 tors. eta vs tors. theta energy: -227.948 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2758.311695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.311695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.111695 (E_RNA) where: Base-Base interactions energy: -1835.214 where: short stacking energy: -749.906 Base-Backbone interact. energy: -4.153 local terms energy: -776.745387 where: bonds (distance) C4'-P energy: -139.044 bonds (distance) P-C4' energy: -152.071 flat angles C4'-P-C4' energy: -186.595 flat angles P-C4'-P energy: -106.162 tors. eta vs tors. theta energy: -192.873 Dist. restrs. and SS energy: -142.200 (S_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: 164 Temperature: 1.150000 Total energy: -2652.603453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.603453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.003453 (E_RNA) where: Base-Base interactions energy: -1726.797 where: short stacking energy: -734.085 Base-Backbone interact. energy: -1.902 local terms energy: -749.304257 where: bonds (distance) C4'-P energy: -127.546 bonds (distance) P-C4' energy: -122.715 flat angles C4'-P-C4' energy: -170.061 flat angles P-C4'-P energy: -120.199 tors. eta vs tors. theta energy: -208.783 Dist. restrs. and SS energy: -174.600 (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: 164 Temperature: 1.200000 Total energy: -2179.394189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.394189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.994189 (E_RNA) where: Base-Base interactions energy: -1385.199 where: short stacking energy: -589.373 Base-Backbone interact. energy: -1.659 local terms energy: -652.136833 where: bonds (distance) C4'-P energy: -140.022 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -159.490 flat angles P-C4'-P energy: -86.287 tors. eta vs tors. theta energy: -131.003 Dist. restrs. and SS energy: -140.400 (S_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: 164 Temperature: 1.250000 Total energy: -2092.944870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.944870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.344870 (E_RNA) where: Base-Base interactions energy: -1285.563 where: short stacking energy: -542.361 Base-Backbone interact. energy: -1.825 local terms energy: -621.956724 where: bonds (distance) C4'-P energy: -128.991 bonds (distance) P-C4' energy: -117.380 flat angles C4'-P-C4' energy: -153.643 flat angles P-C4'-P energy: -93.514 tors. eta vs tors. theta energy: -128.428 Dist. restrs. and SS energy: -183.600 (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: 164 Temperature: 1.300000 Total energy: -1960.874863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.874863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.074863 (E_RNA) where: Base-Base interactions energy: -1161.062 where: short stacking energy: -519.414 Base-Backbone interact. energy: -1.465 local terms energy: -616.547523 where: bonds (distance) C4'-P energy: -130.591 bonds (distance) P-C4' energy: -146.888 flat angles C4'-P-C4' energy: -139.651 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -110.507 Dist. restrs. and SS energy: -181.800 (S_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: 164 Temperature: 1.350000 Total energy: -1591.520977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.520977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1411.520977 (E_RNA) where: Base-Base interactions energy: -909.163 where: short stacking energy: -416.959 Base-Backbone interact. energy: 8.977 local terms energy: -511.334678 where: bonds (distance) C4'-P energy: -124.146 bonds (distance) P-C4' energy: -124.471 flat angles C4'-P-C4' energy: -122.175 flat angles P-C4'-P energy: -74.985 tors. eta vs tors. theta energy: -65.557 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -3309.138872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.138872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.738872 (E_RNA) where: Base-Base interactions energy: -2171.858 where: short stacking energy: -924.300 Base-Backbone interact. energy: -4.605 local terms energy: -947.276028 where: bonds (distance) C4'-P energy: -164.796 bonds (distance) P-C4' energy: -178.205 flat angles C4'-P-C4' energy: -193.957 flat angles P-C4'-P energy: -136.545 tors. eta vs tors. theta energy: -273.774 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -3090.264608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.264608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.264608 (E_RNA) where: Base-Base interactions energy: -2054.170 where: short stacking energy: -832.940 Base-Backbone interact. energy: 0.743 local terms energy: -874.837868 where: bonds (distance) C4'-P energy: -164.702 bonds (distance) P-C4' energy: -173.618 flat angles C4'-P-C4' energy: -183.868 flat angles P-C4'-P energy: -125.485 tors. eta vs tors. theta energy: -227.165 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -3032.772270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.772270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.572270 (E_RNA) where: Base-Base interactions energy: -1984.166 where: short stacking energy: -845.896 Base-Backbone interact. energy: -1.645 local terms energy: -868.760830 where: bonds (distance) C4'-P energy: -155.085 bonds (distance) P-C4' energy: -153.302 flat angles C4'-P-C4' energy: -188.276 flat angles P-C4'-P energy: -126.257 tors. eta vs tors. theta energy: -245.840 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2916.624704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.624704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.824704 (E_RNA) where: Base-Base interactions energy: -1940.281 where: short stacking energy: -816.136 Base-Backbone interact. energy: -3.026 local terms energy: -809.517861 where: bonds (distance) C4'-P energy: -149.737 bonds (distance) P-C4' energy: -155.311 flat angles C4'-P-C4' energy: -169.222 flat angles P-C4'-P energy: -102.444 tors. eta vs tors. theta energy: -232.804 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -2708.040640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.040640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.240640 (E_RNA) where: Base-Base interactions energy: -1800.379 where: short stacking energy: -745.621 Base-Backbone interact. energy: -3.628 local terms energy: -767.233748 where: bonds (distance) C4'-P energy: -143.005 bonds (distance) P-C4' energy: -159.132 flat angles C4'-P-C4' energy: -154.218 flat angles P-C4'-P energy: -107.468 tors. eta vs tors. theta energy: -203.411 Dist. restrs. and SS energy: -136.800 (S_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: 165 Temperature: 1.150000 Total energy: -2695.932152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.932152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.732152 (E_RNA) where: Base-Base interactions energy: -1740.526 where: short stacking energy: -708.447 Base-Backbone interact. energy: -2.957 local terms energy: -774.249393 where: bonds (distance) C4'-P energy: -141.470 bonds (distance) P-C4' energy: -148.788 flat angles C4'-P-C4' energy: -175.573 flat angles P-C4'-P energy: -110.146 tors. eta vs tors. theta energy: -198.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2171.776425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.776425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.976425 (E_RNA) where: Base-Base interactions energy: -1406.676 where: short stacking energy: -601.702 Base-Backbone interact. energy: 2.840 local terms energy: -631.140510 where: bonds (distance) C4'-P energy: -137.522 bonds (distance) P-C4' energy: -134.002 flat angles C4'-P-C4' energy: -161.956 flat angles P-C4'-P energy: -98.642 tors. eta vs tors. theta energy: -99.018 Dist. restrs. and SS energy: -136.800 (S_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: 165 Temperature: 1.250000 Total energy: -2160.599265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.599265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.999265 (E_RNA) where: Base-Base interactions energy: -1353.053 where: short stacking energy: -565.562 Base-Backbone interact. energy: 1.649 local terms energy: -625.595207 where: bonds (distance) C4'-P energy: -137.145 bonds (distance) P-C4' energy: -125.385 flat angles C4'-P-C4' energy: -145.620 flat angles P-C4'-P energy: -90.759 tors. eta vs tors. theta energy: -126.685 Dist. restrs. and SS energy: -183.600 (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: 165 Temperature: 1.300000 Total energy: -1857.259160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.259160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.859160 (E_RNA) where: Base-Base interactions energy: -1113.972 where: short stacking energy: -494.683 Base-Backbone interact. energy: -0.209 local terms energy: -557.678673 where: bonds (distance) C4'-P energy: -124.901 bonds (distance) P-C4' energy: -130.619 flat angles C4'-P-C4' energy: -140.489 flat angles P-C4'-P energy: -77.996 tors. eta vs tors. theta energy: -83.674 Dist. restrs. and SS energy: -185.400 (S_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: 165 Temperature: 1.350000 Total energy: -1484.769562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.769562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.769562 (E_RNA) where: Base-Base interactions energy: -786.981 where: short stacking energy: -379.186 Base-Backbone interact. energy: -1.866 local terms energy: -515.922485 where: bonds (distance) C4'-P energy: -119.608 bonds (distance) P-C4' energy: -133.798 flat angles C4'-P-C4' energy: -133.247 flat angles P-C4'-P energy: -70.892 tors. eta vs tors. theta energy: -58.377 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -3279.668490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3279.668490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3094.268490 (E_RNA) where: Base-Base interactions energy: -2181.728 where: short stacking energy: -912.796 Base-Backbone interact. energy: -5.059 local terms energy: -907.481334 where: bonds (distance) C4'-P energy: -168.094 bonds (distance) P-C4' energy: -152.006 flat angles C4'-P-C4' energy: -191.355 flat angles P-C4'-P energy: -137.118 tors. eta vs tors. theta energy: -258.909 Dist. restrs. and SS energy: -185.400 (S_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: 166 Temperature: 0.950000 Total energy: -3093.386522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.386522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2920.586522 (E_RNA) where: Base-Base interactions energy: -2040.610 where: short stacking energy: -825.237 Base-Backbone interact. energy: -5.218 local terms energy: -874.758470 where: bonds (distance) C4'-P energy: -169.357 bonds (distance) P-C4' energy: -165.753 flat angles C4'-P-C4' energy: -190.379 flat angles P-C4'-P energy: -131.167 tors. eta vs tors. theta energy: -218.103 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -3043.758276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.758276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.358276 (E_RNA) where: Base-Base interactions energy: -2026.068 where: short stacking energy: -853.964 Base-Backbone interact. energy: -2.344 local terms energy: -838.945841 where: bonds (distance) C4'-P energy: -135.984 bonds (distance) P-C4' energy: -160.385 flat angles C4'-P-C4' energy: -181.877 flat angles P-C4'-P energy: -115.379 tors. eta vs tors. theta energy: -245.319 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2895.712248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2895.712248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.712248 (E_RNA) where: Base-Base interactions energy: -1873.248 where: short stacking energy: -813.756 Base-Backbone interact. energy: -0.199 local terms energy: -860.265014 where: bonds (distance) C4'-P energy: -164.279 bonds (distance) P-C4' energy: -159.492 flat angles C4'-P-C4' energy: -167.693 flat angles P-C4'-P energy: -138.053 tors. eta vs tors. theta energy: -230.748 Dist. restrs. and SS energy: -162.000 (S_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: 166 Temperature: 1.100000 Total energy: -2774.125670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.125670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.525670 (E_RNA) where: Base-Base interactions energy: -1834.082 where: short stacking energy: -775.225 Base-Backbone interact. energy: -0.196 local terms energy: -765.247509 where: bonds (distance) C4'-P energy: -126.962 bonds (distance) P-C4' energy: -156.501 flat angles C4'-P-C4' energy: -154.867 flat angles P-C4'-P energy: -113.087 tors. eta vs tors. theta energy: -213.830 Dist. restrs. and SS energy: -174.600 (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: 166 Temperature: 1.150000 Total energy: -2664.796390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.796390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.796390 (E_RNA) where: Base-Base interactions energy: -1751.081 where: short stacking energy: -740.688 Base-Backbone interact. energy: -3.655 local terms energy: -766.059926 where: bonds (distance) C4'-P energy: -133.128 bonds (distance) P-C4' energy: -155.535 flat angles C4'-P-C4' energy: -178.999 flat angles P-C4'-P energy: -109.890 tors. eta vs tors. theta energy: -188.508 Dist. restrs. and SS energy: -144.000 (S_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: 166 Temperature: 1.200000 Total energy: -2180.818531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.818531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.618531 (E_RNA) where: Base-Base interactions energy: -1403.715 where: short stacking energy: -612.186 Base-Backbone interact. energy: -3.532 local terms energy: -631.371752 where: bonds (distance) C4'-P energy: -116.087 bonds (distance) P-C4' energy: -132.749 flat angles C4'-P-C4' energy: -141.866 flat angles P-C4'-P energy: -85.856 tors. eta vs tors. theta energy: -154.813 Dist. restrs. and SS energy: -142.200 (S_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: 166 Temperature: 1.250000 Total energy: -2215.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.038364 (E_RNA) where: Base-Base interactions energy: -1389.121 where: short stacking energy: -608.403 Base-Backbone interact. energy: -1.822 local terms energy: -643.095641 where: bonds (distance) C4'-P energy: -125.966 bonds (distance) P-C4' energy: -157.796 flat angles C4'-P-C4' energy: -142.239 flat angles P-C4'-P energy: -83.193 tors. eta vs tors. theta energy: -133.903 Dist. restrs. and SS energy: -181.800 (S_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: -1932.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.411367 (E_RNA) where: Base-Base interactions energy: -1167.312 where: short stacking energy: -521.353 Base-Backbone interact. energy: 0.237 local terms energy: -590.335667 where: bonds (distance) C4'-P energy: -138.247 bonds (distance) P-C4' energy: -122.520 flat angles C4'-P-C4' energy: -140.333 flat angles P-C4'-P energy: -83.559 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: -174.600 (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: 166 Temperature: 1.350000 Total energy: -1450.555544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.555544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.555544 (E_RNA) where: Base-Base interactions energy: -791.756 where: short stacking energy: -366.846 Base-Backbone interact. energy: 5.057 local terms energy: -483.856468 where: bonds (distance) C4'-P energy: -124.440 bonds (distance) P-C4' energy: -120.544 flat angles C4'-P-C4' energy: -96.421 flat angles P-C4'-P energy: -98.802 tors. eta vs tors. theta energy: -43.650 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -3287.515983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.515983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.915983 (E_RNA) where: Base-Base interactions energy: -2174.045 where: short stacking energy: -899.174 Base-Backbone interact. energy: -3.033 local terms energy: -926.838007 where: bonds (distance) C4'-P energy: -174.841 bonds (distance) P-C4' energy: -163.669 flat angles C4'-P-C4' energy: -198.636 flat angles P-C4'-P energy: -128.551 tors. eta vs tors. theta energy: -261.140 Dist. restrs. and SS energy: -183.600 (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: 167 Temperature: 0.950000 Total energy: -3098.164976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.164976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.764976 (E_RNA) where: Base-Base interactions energy: -2050.716 where: short stacking energy: -854.721 Base-Backbone interact. energy: -4.604 local terms energy: -866.444832 where: bonds (distance) C4'-P energy: -150.873 bonds (distance) P-C4' energy: -170.143 flat angles C4'-P-C4' energy: -178.837 flat angles P-C4'-P energy: -126.465 tors. eta vs tors. theta energy: -240.126 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -3013.234781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.234781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.834781 (E_RNA) where: Base-Base interactions energy: -2022.655 where: short stacking energy: -851.705 Base-Backbone interact. energy: -3.060 local terms energy: -829.119057 where: bonds (distance) C4'-P energy: -145.882 bonds (distance) P-C4' energy: -150.236 flat angles C4'-P-C4' energy: -180.980 flat angles P-C4'-P energy: -126.326 tors. eta vs tors. theta energy: -225.695 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2814.225332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.225332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.425332 (E_RNA) where: Base-Base interactions energy: -1839.385 where: short stacking energy: -807.955 Base-Backbone interact. energy: 5.457 local terms energy: -816.497332 where: bonds (distance) C4'-P energy: -142.944 bonds (distance) P-C4' energy: -156.592 flat angles C4'-P-C4' energy: -171.623 flat angles P-C4'-P energy: -113.763 tors. eta vs tors. theta energy: -231.575 Dist. restrs. and SS energy: -163.800 (S_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: 167 Temperature: 1.100000 Total energy: -2791.992926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.992926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.792926 (E_RNA) where: Base-Base interactions energy: -1854.938 where: short stacking energy: -785.450 Base-Backbone interact. energy: -1.777 local terms energy: -757.077923 where: bonds (distance) C4'-P energy: -122.364 bonds (distance) P-C4' energy: -144.405 flat angles C4'-P-C4' energy: -160.492 flat angles P-C4'-P energy: -124.693 tors. eta vs tors. theta energy: -205.124 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2591.268918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.268918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.068918 (E_RNA) where: Base-Base interactions energy: -1739.051 where: short stacking energy: -703.368 Base-Backbone interact. energy: -1.240 local terms energy: -708.778145 where: bonds (distance) C4'-P energy: -135.463 bonds (distance) P-C4' energy: -131.656 flat angles C4'-P-C4' energy: -159.548 flat angles P-C4'-P energy: -103.102 tors. eta vs tors. theta energy: -179.009 Dist. restrs. and SS energy: -142.200 (S_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: -2158.520406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.520406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.520406 (E_RNA) where: Base-Base interactions energy: -1387.045 where: short stacking energy: -576.726 Base-Backbone interact. energy: -0.335 local terms energy: -636.139866 where: bonds (distance) C4'-P energy: -144.657 bonds (distance) P-C4' energy: -139.693 flat angles C4'-P-C4' energy: -138.444 flat angles P-C4'-P energy: -92.529 tors. eta vs tors. theta energy: -120.817 Dist. restrs. and SS energy: -135.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2247.090334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.090334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.690334 (E_RNA) where: Base-Base interactions energy: -1395.733 where: short stacking energy: -607.507 Base-Backbone interact. energy: -4.285 local terms energy: -661.671869 where: bonds (distance) C4'-P energy: -132.285 bonds (distance) P-C4' energy: -137.528 flat angles C4'-P-C4' energy: -160.490 flat angles P-C4'-P energy: -87.175 tors. eta vs tors. theta energy: -144.194 Dist. restrs. and SS energy: -185.400 (S_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: 167 Temperature: 1.300000 Total energy: -2032.481094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.481094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.081094 (E_RNA) where: Base-Base interactions energy: -1215.982 where: short stacking energy: -524.681 Base-Backbone interact. energy: 5.031 local terms energy: -636.129278 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -153.160 flat angles C4'-P-C4' energy: -160.466 flat angles P-C4'-P energy: -91.391 tors. eta vs tors. theta energy: -100.925 Dist. restrs. and SS energy: -185.400 (S_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: 167 Temperature: 1.350000 Total energy: -1447.300937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.300937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1269.100937 (E_RNA) where: Base-Base interactions energy: -764.912 where: short stacking energy: -374.831 Base-Backbone interact. energy: 1.215 local terms energy: -505.403188 where: bonds (distance) C4'-P energy: -109.341 bonds (distance) P-C4' energy: -153.293 flat angles C4'-P-C4' energy: -121.210 flat angles P-C4'-P energy: -67.194 tors. eta vs tors. theta energy: -54.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -3286.302290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3286.302290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3099.102290 (E_RNA) where: Base-Base interactions energy: -2196.611 where: short stacking energy: -924.755 Base-Backbone interact. energy: -5.487 local terms energy: -897.004448 where: bonds (distance) C4'-P energy: -149.546 bonds (distance) P-C4' energy: -166.536 flat angles C4'-P-C4' energy: -186.591 flat angles P-C4'-P energy: -127.591 tors. eta vs tors. theta energy: -266.741 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -3084.974067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.974067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.974067 (E_RNA) where: Base-Base interactions energy: -2056.044 where: short stacking energy: -856.189 Base-Backbone interact. energy: -3.905 local terms energy: -845.025932 where: bonds (distance) C4'-P energy: -153.307 bonds (distance) P-C4' energy: -151.357 flat angles C4'-P-C4' energy: -191.267 flat angles P-C4'-P energy: -121.536 tors. eta vs tors. theta energy: -227.559 Dist. restrs. and SS energy: -180.000 (S_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: 168 Temperature: 1.000000 Total energy: -2971.220374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.220374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.220374 (E_RNA) where: Base-Base interactions energy: -1986.158 where: short stacking energy: -813.600 Base-Backbone interact. energy: -0.380 local terms energy: -822.682405 where: bonds (distance) C4'-P energy: -159.695 bonds (distance) P-C4' energy: -144.530 flat angles C4'-P-C4' energy: -180.079 flat angles P-C4'-P energy: -118.817 tors. eta vs tors. theta energy: -219.561 Dist. restrs. and SS energy: -162.000 (S_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: 168 Temperature: 1.050000 Total energy: -2806.550013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.550013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.750013 (E_RNA) where: Base-Base interactions energy: -1814.512 where: short stacking energy: -776.914 Base-Backbone interact. energy: 0.694 local terms energy: -828.931741 where: bonds (distance) C4'-P energy: -145.169 bonds (distance) P-C4' energy: -169.316 flat angles C4'-P-C4' energy: -179.493 flat angles P-C4'-P energy: -114.752 tors. eta vs tors. theta energy: -220.202 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2789.028470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.028470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.828470 (E_RNA) where: Base-Base interactions energy: -1811.285 where: short stacking energy: -745.087 Base-Backbone interact. energy: 1.077 local terms energy: -800.620287 where: bonds (distance) C4'-P energy: -136.453 bonds (distance) P-C4' energy: -161.521 flat angles C4'-P-C4' energy: -175.884 flat angles P-C4'-P energy: -111.193 tors. eta vs tors. theta energy: -215.569 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2603.774225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.774225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.774225 (E_RNA) where: Base-Base interactions energy: -1703.422 where: short stacking energy: -700.957 Base-Backbone interact. energy: -4.497 local terms energy: -751.854953 where: bonds (distance) C4'-P energy: -148.813 bonds (distance) P-C4' energy: -131.771 flat angles C4'-P-C4' energy: -168.616 flat angles P-C4'-P energy: -107.705 tors. eta vs tors. theta energy: -194.949 Dist. restrs. and SS energy: -144.000 (S_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: 168 Temperature: 1.200000 Total energy: -2131.949859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.949859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.949859 (E_RNA) where: Base-Base interactions energy: -1346.503 where: short stacking energy: -588.347 Base-Backbone interact. energy: -0.725 local terms energy: -649.721823 where: bonds (distance) C4'-P energy: -132.886 bonds (distance) P-C4' energy: -146.465 flat angles C4'-P-C4' energy: -170.071 flat angles P-C4'-P energy: -78.273 tors. eta vs tors. theta energy: -122.026 Dist. restrs. and SS energy: -135.000 (S_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: 168 Temperature: 1.250000 Total energy: -2211.894434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.894434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.094434 (E_RNA) where: Base-Base interactions energy: -1398.252 where: short stacking energy: -581.860 Base-Backbone interact. energy: -3.702 local terms energy: -628.140786 where: bonds (distance) C4'-P energy: -128.655 bonds (distance) P-C4' energy: -141.150 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -83.821 tors. eta vs tors. theta energy: -132.599 Dist. restrs. and SS energy: -181.800 (S_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: 168 Temperature: 1.300000 Total energy: -1986.318277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.318277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.718277 (E_RNA) where: Base-Base interactions energy: -1213.426 where: short stacking energy: -522.645 Base-Backbone interact. energy: 4.931 local terms energy: -603.223026 where: bonds (distance) C4'-P energy: -124.515 bonds (distance) P-C4' energy: -147.398 flat angles C4'-P-C4' energy: -142.069 flat angles P-C4'-P energy: -105.555 tors. eta vs tors. theta energy: -83.685 Dist. restrs. and SS energy: -174.600 (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: 168 Temperature: 1.350000 Total energy: -1411.111906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.111906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1232.911906 (E_RNA) where: Base-Base interactions energy: -744.054 where: short stacking energy: -363.328 Base-Backbone interact. energy: -3.314 local terms energy: -485.543892 where: bonds (distance) C4'-P energy: -121.328 bonds (distance) P-C4' energy: -118.815 flat angles C4'-P-C4' energy: -125.128 flat angles P-C4'-P energy: -87.200 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -3312.293016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.293016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.693016 (E_RNA) where: Base-Base interactions energy: -2203.856 where: short stacking energy: -914.105 Base-Backbone interact. energy: -3.825 local terms energy: -921.012182 where: bonds (distance) C4'-P energy: -160.338 bonds (distance) P-C4' energy: -179.240 flat angles C4'-P-C4' energy: -185.916 flat angles P-C4'-P energy: -132.428 tors. eta vs tors. theta energy: -263.091 Dist. restrs. and SS energy: -183.600 (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: 169 Temperature: 0.950000 Total energy: -3054.878965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.878965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.878965 (E_RNA) where: Base-Base interactions energy: -2037.533 where: short stacking energy: -870.222 Base-Backbone interact. energy: -5.471 local terms energy: -831.875127 where: bonds (distance) C4'-P energy: -152.724 bonds (distance) P-C4' energy: -132.144 flat angles C4'-P-C4' energy: -191.359 flat angles P-C4'-P energy: -122.492 tors. eta vs tors. theta energy: -233.156 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2973.411574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.411574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.011574 (E_RNA) where: Base-Base interactions energy: -1987.362 where: short stacking energy: -816.086 Base-Backbone interact. energy: 1.628 local terms energy: -820.277568 where: bonds (distance) C4'-P energy: -161.226 bonds (distance) P-C4' energy: -145.684 flat angles C4'-P-C4' energy: -161.547 flat angles P-C4'-P energy: -135.189 tors. eta vs tors. theta energy: -216.631 Dist. restrs. and SS energy: -167.400 (S_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: 169 Temperature: 1.050000 Total energy: -2774.565029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.565029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.765029 (E_RNA) where: Base-Base interactions energy: -1805.315 where: short stacking energy: -797.928 Base-Backbone interact. energy: 0.017 local terms energy: -805.466742 where: bonds (distance) C4'-P energy: -150.054 bonds (distance) P-C4' energy: -154.487 flat angles C4'-P-C4' energy: -179.189 flat angles P-C4'-P energy: -108.976 tors. eta vs tors. theta energy: -212.760 Dist. restrs. and SS energy: -163.800 (S_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: 169 Temperature: 1.100000 Total energy: -2816.748697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2816.748697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.548697 (E_RNA) where: Base-Base interactions energy: -1895.124 where: short stacking energy: -789.315 Base-Backbone interact. energy: -3.866 local terms energy: -739.558713 where: bonds (distance) C4'-P energy: -135.550 bonds (distance) P-C4' energy: -128.460 flat angles C4'-P-C4' energy: -161.906 flat angles P-C4'-P energy: -98.854 tors. eta vs tors. theta energy: -214.788 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2609.347309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.347309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.947309 (E_RNA) where: Base-Base interactions energy: -1725.581 where: short stacking energy: -699.228 Base-Backbone interact. energy: -0.647 local terms energy: -742.718652 where: bonds (distance) C4'-P energy: -141.192 bonds (distance) P-C4' energy: -139.070 flat angles C4'-P-C4' energy: -163.477 flat angles P-C4'-P energy: -106.590 tors. eta vs tors. theta energy: -192.390 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2215.827016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.827016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.627016 (E_RNA) where: Base-Base interactions energy: -1425.531 where: short stacking energy: -618.231 Base-Backbone interact. energy: 0.447 local terms energy: -648.543207 where: bonds (distance) C4'-P energy: -123.987 bonds (distance) P-C4' energy: -129.456 flat angles C4'-P-C4' energy: -158.056 flat angles P-C4'-P energy: -101.578 tors. eta vs tors. theta energy: -135.466 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2208.757700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.757700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.957700 (E_RNA) where: Base-Base interactions energy: -1363.714 where: short stacking energy: -584.978 Base-Backbone interact. energy: 0.046 local terms energy: -663.289866 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -152.851 flat angles C4'-P-C4' energy: -165.320 flat angles P-C4'-P energy: -77.949 tors. eta vs tors. theta energy: -134.512 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1997.968251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.968251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.568251 (E_RNA) where: Base-Base interactions energy: -1246.312 where: short stacking energy: -545.590 Base-Backbone interact. energy: 13.605 local terms energy: -579.861919 where: bonds (distance) C4'-P energy: -128.447 bonds (distance) P-C4' energy: -132.396 flat angles C4'-P-C4' energy: -145.001 flat angles P-C4'-P energy: -75.836 tors. eta vs tors. theta energy: -98.181 Dist. restrs. and SS energy: -185.400 (S_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: -1480.900649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.900649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1297.300649 (E_RNA) where: Base-Base interactions energy: -862.456 where: short stacking energy: -392.283 Base-Backbone interact. energy: -1.584 local terms energy: -433.260638 where: bonds (distance) C4'-P energy: -96.510 bonds (distance) P-C4' energy: -120.160 flat angles C4'-P-C4' energy: -142.733 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: -183.600 (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: 170 Temperature: 0.900000 Total energy: -3293.249973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.249973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.049973 (E_RNA) where: Base-Base interactions energy: -2214.566 where: short stacking energy: -931.146 Base-Backbone interact. energy: -4.386 local terms energy: -887.098413 where: bonds (distance) C4'-P energy: -150.083 bonds (distance) P-C4' energy: -155.821 flat angles C4'-P-C4' energy: -183.532 flat angles P-C4'-P energy: -124.668 tors. eta vs tors. theta energy: -272.995 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -3065.764301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.764301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.364301 (E_RNA) where: Base-Base interactions energy: -1998.558 where: short stacking energy: -853.635 Base-Backbone interact. energy: -2.863 local terms energy: -887.943228 where: bonds (distance) C4'-P energy: -169.184 bonds (distance) P-C4' energy: -169.128 flat angles C4'-P-C4' energy: -187.969 flat angles P-C4'-P energy: -125.984 tors. eta vs tors. theta energy: -235.678 Dist. restrs. and SS energy: -176.400 (S_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: 170 Temperature: 1.000000 Total energy: -3016.276283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.276283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.676283 (E_RNA) where: Base-Base interactions energy: -2030.718 where: short stacking energy: -840.804 Base-Backbone interact. energy: 1.045 local terms energy: -821.003362 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -134.852 flat angles C4'-P-C4' energy: -183.854 flat angles P-C4'-P energy: -133.787 tors. eta vs tors. theta energy: -220.256 Dist. restrs. and SS energy: -165.600 (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: 170 Temperature: 1.050000 Total energy: -2800.077825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.077825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.477825 (E_RNA) where: Base-Base interactions energy: -1817.767 where: short stacking energy: -795.976 Base-Backbone interact. energy: -4.044 local terms energy: -812.667314 where: bonds (distance) C4'-P energy: -146.568 bonds (distance) P-C4' energy: -155.651 flat angles C4'-P-C4' energy: -174.303 flat angles P-C4'-P energy: -109.654 tors. eta vs tors. theta energy: -226.492 Dist. restrs. and SS energy: -165.600 (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: 170 Temperature: 1.100000 Total energy: -2822.974522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.974522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.774522 (E_RNA) where: Base-Base interactions energy: -1859.401 where: short stacking energy: -759.026 Base-Backbone interact. energy: 4.961 local terms energy: -790.334363 where: bonds (distance) C4'-P energy: -153.711 bonds (distance) P-C4' energy: -162.782 flat angles C4'-P-C4' energy: -159.757 flat angles P-C4'-P energy: -107.346 tors. eta vs tors. theta energy: -206.738 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2586.227473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.227473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.027473 (E_RNA) where: Base-Base interactions energy: -1719.279 where: short stacking energy: -719.394 Base-Backbone interact. energy: -2.744 local terms energy: -722.004338 where: bonds (distance) C4'-P energy: -139.448 bonds (distance) P-C4' energy: -130.859 flat angles C4'-P-C4' energy: -164.726 flat angles P-C4'-P energy: -87.632 tors. eta vs tors. theta energy: -199.341 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2353.285381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.285381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.485381 (E_RNA) where: Base-Base interactions energy: -1501.078 where: short stacking energy: -636.418 Base-Backbone interact. energy: -1.091 local terms energy: -669.317005 where: bonds (distance) C4'-P energy: -131.888 bonds (distance) P-C4' energy: -140.242 flat angles C4'-P-C4' energy: -144.326 flat angles P-C4'-P energy: -103.518 tors. eta vs tors. theta energy: -149.344 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2059.976744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.976744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.376744 (E_RNA) where: Base-Base interactions energy: -1331.478 where: short stacking energy: -558.916 Base-Backbone interact. energy: -1.425 local terms energy: -588.473844 where: bonds (distance) C4'-P energy: -132.009 bonds (distance) P-C4' energy: -119.078 flat angles C4'-P-C4' energy: -128.557 flat angles P-C4'-P energy: -96.629 tors. eta vs tors. theta energy: -112.202 Dist. restrs. and SS energy: -138.600 (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: 170 Temperature: 1.300000 Total energy: -1987.371727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.371727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.571727 (E_RNA) where: Base-Base interactions energy: -1220.517 where: short stacking energy: -500.599 Base-Backbone interact. energy: -1.688 local terms energy: -583.366307 where: bonds (distance) C4'-P energy: -126.346 bonds (distance) P-C4' energy: -146.988 flat angles C4'-P-C4' energy: -151.824 flat angles P-C4'-P energy: -54.296 tors. eta vs tors. theta energy: -103.912 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1500.450439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.450439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1315.050439 (E_RNA) where: Base-Base interactions energy: -799.289 where: short stacking energy: -387.900 Base-Backbone interact. energy: 10.810 local terms energy: -526.571640 where: bonds (distance) C4'-P energy: -137.825 bonds (distance) P-C4' energy: -123.164 flat angles C4'-P-C4' energy: -132.160 flat angles P-C4'-P energy: -74.986 tors. eta vs tors. theta energy: -58.436 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -3270.419604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3270.419604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.019604 (E_RNA) where: Base-Base interactions energy: -2189.518 where: short stacking energy: -918.840 Base-Backbone interact. energy: -3.263 local terms energy: -892.239149 where: bonds (distance) C4'-P energy: -153.805 bonds (distance) P-C4' energy: -162.454 flat angles C4'-P-C4' energy: -187.894 flat angles P-C4'-P energy: -115.926 tors. eta vs tors. theta energy: -272.160 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -3072.424614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.424614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.424614 (E_RNA) where: Base-Base interactions energy: -2039.638 where: short stacking energy: -883.555 Base-Backbone interact. energy: -2.720 local terms energy: -850.066058 where: bonds (distance) C4'-P energy: -154.877 bonds (distance) P-C4' energy: -160.312 flat angles C4'-P-C4' energy: -179.060 flat angles P-C4'-P energy: -109.974 tors. eta vs tors. theta energy: -245.843 Dist. restrs. and SS energy: -180.000 (S_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: 171 Temperature: 1.000000 Total energy: -3033.627272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.627272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.427272 (E_RNA) where: Base-Base interactions energy: -2044.368 where: short stacking energy: -834.465 Base-Backbone interact. energy: -0.424 local terms energy: -819.635169 where: bonds (distance) C4'-P energy: -149.301 bonds (distance) P-C4' energy: -146.878 flat angles C4'-P-C4' energy: -171.725 flat angles P-C4'-P energy: -126.414 tors. eta vs tors. theta energy: -225.316 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2880.990681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.990681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.390681 (E_RNA) where: Base-Base interactions energy: -1893.643 where: short stacking energy: -799.625 Base-Backbone interact. energy: -3.865 local terms energy: -808.883231 where: bonds (distance) C4'-P energy: -146.781 bonds (distance) P-C4' energy: -150.414 flat angles C4'-P-C4' energy: -169.908 flat angles P-C4'-P energy: -123.942 tors. eta vs tors. theta energy: -217.837 Dist. restrs. and SS energy: -174.600 (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: 171 Temperature: 1.100000 Total energy: -2740.621090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.621090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.021090 (E_RNA) where: Base-Base interactions energy: -1779.238 where: short stacking energy: -761.661 Base-Backbone interact. energy: 3.132 local terms energy: -807.914649 where: bonds (distance) C4'-P energy: -147.696 bonds (distance) P-C4' energy: -153.017 flat angles C4'-P-C4' energy: -179.212 flat angles P-C4'-P energy: -116.751 tors. eta vs tors. theta energy: -211.238 Dist. restrs. and SS energy: -156.600 (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: 171 Temperature: 1.150000 Total energy: -2582.004548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.004548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.204548 (E_RNA) where: Base-Base interactions energy: -1728.606 where: short stacking energy: -726.709 Base-Backbone interact. energy: 1.489 local terms energy: -718.087848 where: bonds (distance) C4'-P energy: -131.107 bonds (distance) P-C4' energy: -141.484 flat angles C4'-P-C4' energy: -157.085 flat angles P-C4'-P energy: -96.428 tors. eta vs tors. theta energy: -191.983 Dist. restrs. and SS energy: -136.800 (S_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: 171 Temperature: 1.200000 Total energy: -2300.229288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.229288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.229288 (E_RNA) where: Base-Base interactions energy: -1444.479 where: short stacking energy: -609.346 Base-Backbone interact. energy: -0.048 local terms energy: -675.701896 where: bonds (distance) C4'-P energy: -120.586 bonds (distance) P-C4' energy: -141.283 flat angles C4'-P-C4' energy: -143.021 flat angles P-C4'-P energy: -110.514 tors. eta vs tors. theta energy: -160.298 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2035.899440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.899440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.699440 (E_RNA) where: Base-Base interactions energy: -1285.259 where: short stacking energy: -555.565 Base-Backbone interact. energy: -2.945 local terms energy: -605.495465 where: bonds (distance) C4'-P energy: -129.935 bonds (distance) P-C4' energy: -136.449 flat angles C4'-P-C4' energy: -150.508 flat angles P-C4'-P energy: -75.973 tors. eta vs tors. theta energy: -112.631 Dist. restrs. and SS energy: -142.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1959.912691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.912691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.112691 (E_RNA) where: Base-Base interactions energy: -1178.994 where: short stacking energy: -532.832 Base-Backbone interact. energy: -0.184 local terms energy: -598.934980 where: bonds (distance) C4'-P energy: -119.815 bonds (distance) P-C4' energy: -137.037 flat angles C4'-P-C4' energy: -143.486 flat angles P-C4'-P energy: -96.468 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1474.704700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.704700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.704700 (E_RNA) where: Base-Base interactions energy: -785.967 where: short stacking energy: -376.183 Base-Backbone interact. energy: 1.829 local terms energy: -510.566732 where: bonds (distance) C4'-P energy: -133.480 bonds (distance) P-C4' energy: -134.140 flat angles C4'-P-C4' energy: -114.380 flat angles P-C4'-P energy: -92.519 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -3306.406990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.406990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.206990 (E_RNA) where: Base-Base interactions energy: -2197.101 where: short stacking energy: -933.320 Base-Backbone interact. energy: -0.278 local terms energy: -921.828590 where: bonds (distance) C4'-P energy: -159.796 bonds (distance) P-C4' energy: -166.410 flat angles C4'-P-C4' energy: -182.879 flat angles P-C4'-P energy: -142.383 tors. eta vs tors. theta energy: -270.360 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -3091.374677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.374677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.774677 (E_RNA) where: Base-Base interactions energy: -2063.265 where: short stacking energy: -861.425 Base-Backbone interact. energy: -4.627 local terms energy: -848.882744 where: bonds (distance) C4'-P energy: -158.243 bonds (distance) P-C4' energy: -152.825 flat angles C4'-P-C4' energy: -180.898 flat angles P-C4'-P energy: -122.776 tors. eta vs tors. theta energy: -234.140 Dist. restrs. and SS energy: -174.600 (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: 172 Temperature: 1.000000 Total energy: -3066.715762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.715762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.115762 (E_RNA) where: Base-Base interactions energy: -2056.360 where: short stacking energy: -845.230 Base-Backbone interact. energy: 2.017 local terms energy: -837.772175 where: bonds (distance) C4'-P energy: -146.927 bonds (distance) P-C4' energy: -159.322 flat angles C4'-P-C4' energy: -173.518 flat angles P-C4'-P energy: -129.386 tors. eta vs tors. theta energy: -228.620 Dist. restrs. and SS energy: -174.600 (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: 172 Temperature: 1.050000 Total energy: -2897.997429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2897.997429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.797429 (E_RNA) where: Base-Base interactions energy: -1905.161 where: short stacking energy: -790.482 Base-Backbone interact. energy: -4.906 local terms energy: -809.730517 where: bonds (distance) C4'-P energy: -142.534 bonds (distance) P-C4' energy: -158.278 flat angles C4'-P-C4' energy: -182.746 flat angles P-C4'-P energy: -102.593 tors. eta vs tors. theta energy: -223.579 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2717.152747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.152747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.352747 (E_RNA) where: Base-Base interactions energy: -1746.013 where: short stacking energy: -759.703 Base-Backbone interact. energy: -4.054 local terms energy: -803.285024 where: bonds (distance) C4'-P energy: -161.210 bonds (distance) P-C4' energy: -140.102 flat angles C4'-P-C4' energy: -175.087 flat angles P-C4'-P energy: -117.036 tors. eta vs tors. theta energy: -209.851 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2585.120625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.120625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.920625 (E_RNA) where: Base-Base interactions energy: -1698.540 where: short stacking energy: -711.532 Base-Backbone interact. energy: -3.282 local terms energy: -741.098788 where: bonds (distance) C4'-P energy: -142.244 bonds (distance) P-C4' energy: -148.495 flat angles C4'-P-C4' energy: -163.795 flat angles P-C4'-P energy: -93.753 tors. eta vs tors. theta energy: -192.812 Dist. restrs. and SS energy: -142.200 (S_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: 172 Temperature: 1.200000 Total energy: -2252.453115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.453115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.053115 (E_RNA) where: Base-Base interactions energy: -1429.394 where: short stacking energy: -635.336 Base-Backbone interact. energy: -1.494 local terms energy: -636.164538 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -131.822 flat angles C4'-P-C4' energy: -155.538 flat angles P-C4'-P energy: -93.030 tors. eta vs tors. theta energy: -124.105 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -2034.713127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.713127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.713127 (E_RNA) where: Base-Base interactions energy: -1298.077 where: short stacking energy: -562.105 Base-Backbone interact. energy: -1.396 local terms energy: -591.239939 where: bonds (distance) C4'-P energy: -117.529 bonds (distance) P-C4' energy: -129.458 flat angles C4'-P-C4' energy: -149.196 flat angles P-C4'-P energy: -76.361 tors. eta vs tors. theta energy: -118.695 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1991.328741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.328741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.728741 (E_RNA) where: Base-Base interactions energy: -1201.237 where: short stacking energy: -508.168 Base-Backbone interact. energy: 3.452 local terms energy: -609.943247 where: bonds (distance) C4'-P energy: -138.052 bonds (distance) P-C4' energy: -144.467 flat angles C4'-P-C4' energy: -132.218 flat angles P-C4'-P energy: -95.944 tors. eta vs tors. theta energy: -99.263 Dist. restrs. and SS energy: -183.600 (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: 172 Temperature: 1.350000 Total energy: -1460.205159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1460.205159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.605159 (E_RNA) where: Base-Base interactions energy: -801.313 where: short stacking energy: -373.206 Base-Backbone interact. energy: -1.622 local terms energy: -473.670656 where: bonds (distance) C4'-P energy: -122.880 bonds (distance) P-C4' energy: -135.096 flat angles C4'-P-C4' energy: -124.300 flat angles P-C4'-P energy: -55.380 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: -183.600 (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: 173 Temperature: 0.900000 Total energy: -3302.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.813841 (E_RNA) where: Base-Base interactions energy: -2180.841 where: short stacking energy: -929.661 Base-Backbone interact. energy: -3.844 local terms energy: -930.128685 where: bonds (distance) C4'-P energy: -165.041 bonds (distance) P-C4' energy: -163.555 flat angles C4'-P-C4' energy: -187.723 flat angles P-C4'-P energy: -140.347 tors. eta vs tors. theta energy: -273.462 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -3093.771962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.771962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.171962 (E_RNA) where: Base-Base interactions energy: -2062.969 where: short stacking energy: -863.512 Base-Backbone interact. energy: -4.627 local terms energy: -851.575340 where: bonds (distance) C4'-P energy: -157.738 bonds (distance) P-C4' energy: -156.081 flat angles C4'-P-C4' energy: -181.838 flat angles P-C4'-P energy: -122.590 tors. eta vs tors. theta energy: -233.329 Dist. restrs. and SS energy: -174.600 (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: 173 Temperature: 1.000000 Total energy: -3032.771414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.771414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.771414 (E_RNA) where: Base-Base interactions energy: -2021.631 where: short stacking energy: -817.576 Base-Backbone interact. energy: -4.311 local terms energy: -835.829076 where: bonds (distance) C4'-P energy: -153.127 bonds (distance) P-C4' energy: -152.623 flat angles C4'-P-C4' energy: -180.755 flat angles P-C4'-P energy: -112.148 tors. eta vs tors. theta energy: -237.175 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2903.465924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.465924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.865924 (E_RNA) where: Base-Base interactions energy: -1911.376 where: short stacking energy: -803.954 Base-Backbone interact. energy: 0.708 local terms energy: -818.198680 where: bonds (distance) C4'-P energy: -144.303 bonds (distance) P-C4' energy: -157.522 flat angles C4'-P-C4' energy: -177.532 flat angles P-C4'-P energy: -122.418 tors. eta vs tors. theta energy: -216.424 Dist. restrs. and SS energy: -174.600 (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: 173 Temperature: 1.100000 Total energy: -2719.233289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.233289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.633289 (E_RNA) where: Base-Base interactions energy: -1753.197 where: short stacking energy: -768.081 Base-Backbone interact. energy: -4.281 local terms energy: -796.154969 where: bonds (distance) C4'-P energy: -161.446 bonds (distance) P-C4' energy: -145.078 flat angles C4'-P-C4' energy: -168.499 flat angles P-C4'-P energy: -126.811 tors. eta vs tors. theta energy: -194.320 Dist. restrs. and SS energy: -165.600 (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: 173 Temperature: 1.150000 Total energy: -2582.059687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.059687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.659687 (E_RNA) where: Base-Base interactions energy: -1703.055 where: short stacking energy: -721.775 Base-Backbone interact. energy: -4.457 local terms energy: -734.148188 where: bonds (distance) C4'-P energy: -134.561 bonds (distance) P-C4' energy: -147.255 flat angles C4'-P-C4' energy: -167.643 flat angles P-C4'-P energy: -99.051 tors. eta vs tors. theta energy: -185.637 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2264.216764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.216764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.616764 (E_RNA) where: Base-Base interactions energy: -1411.275 where: short stacking energy: -578.097 Base-Backbone interact. energy: 1.502 local terms energy: -670.844147 where: bonds (distance) C4'-P energy: -137.827 bonds (distance) P-C4' energy: -142.280 flat angles C4'-P-C4' energy: -152.317 flat angles P-C4'-P energy: -92.097 tors. eta vs tors. theta energy: -146.324 Dist. restrs. and SS energy: -183.600 (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: 173 Temperature: 1.250000 Total energy: -2012.331916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.331916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.931916 (E_RNA) where: Base-Base interactions energy: -1224.024 where: short stacking energy: -549.111 Base-Backbone interact. energy: 3.967 local terms energy: -606.874039 where: bonds (distance) C4'-P energy: -148.900 bonds (distance) P-C4' energy: -119.257 flat angles C4'-P-C4' energy: -141.437 flat angles P-C4'-P energy: -96.189 tors. eta vs tors. theta energy: -101.091 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1936.311370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.311370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.711370 (E_RNA) where: Base-Base interactions energy: -1228.772 where: short stacking energy: -530.131 Base-Backbone interact. energy: 1.928 local terms energy: -570.867310 where: bonds (distance) C4'-P energy: -117.185 bonds (distance) P-C4' energy: -116.644 flat angles C4'-P-C4' energy: -151.602 flat angles P-C4'-P energy: -79.128 tors. eta vs tors. theta energy: -106.309 Dist. restrs. and SS energy: -138.600 (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: 173 Temperature: 1.350000 Total energy: -1514.392153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.392153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.192153 (E_RNA) where: Base-Base interactions energy: -803.073 where: short stacking energy: -375.228 Base-Backbone interact. energy: 2.518 local terms energy: -535.637826 where: bonds (distance) C4'-P energy: -120.432 bonds (distance) P-C4' energy: -148.292 flat angles C4'-P-C4' energy: -137.348 flat angles P-C4'-P energy: -81.062 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -3285.943453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.943453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.543453 (E_RNA) where: Base-Base interactions energy: -2182.680 where: short stacking energy: -898.200 Base-Backbone interact. energy: -7.125 local terms energy: -910.737919 where: bonds (distance) C4'-P energy: -170.421 bonds (distance) P-C4' energy: -150.017 flat angles C4'-P-C4' energy: -202.298 flat angles P-C4'-P energy: -130.862 tors. eta vs tors. theta energy: -257.140 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -3092.893711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.893711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2916.493711 (E_RNA) where: Base-Base interactions energy: -2061.984 where: short stacking energy: -864.089 Base-Backbone interact. energy: -7.441 local terms energy: -847.068408 where: bonds (distance) C4'-P energy: -154.108 bonds (distance) P-C4' energy: -158.560 flat angles C4'-P-C4' energy: -176.478 flat angles P-C4'-P energy: -118.717 tors. eta vs tors. theta energy: -239.205 Dist. restrs. and SS energy: -176.400 (S_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: 174 Temperature: 1.000000 Total energy: -3044.851974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.851974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.451974 (E_RNA) where: Base-Base interactions energy: -2036.487 where: short stacking energy: -832.959 Base-Backbone interact. energy: -1.956 local terms energy: -839.008824 where: bonds (distance) C4'-P energy: -140.912 bonds (distance) P-C4' energy: -165.547 flat angles C4'-P-C4' energy: -185.043 flat angles P-C4'-P energy: -113.047 tors. eta vs tors. theta energy: -234.459 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2899.832125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.832125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.632125 (E_RNA) where: Base-Base interactions energy: -1887.449 where: short stacking energy: -811.329 Base-Backbone interact. energy: -0.069 local terms energy: -834.113499 where: bonds (distance) C4'-P energy: -140.395 bonds (distance) P-C4' energy: -154.466 flat angles C4'-P-C4' energy: -180.406 flat angles P-C4'-P energy: -139.099 tors. eta vs tors. theta energy: -219.748 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2694.672209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.672209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.672209 (E_RNA) where: Base-Base interactions energy: -1726.021 where: short stacking energy: -742.474 Base-Backbone interact. energy: -7.426 local terms energy: -799.225338 where: bonds (distance) C4'-P energy: -167.148 bonds (distance) P-C4' energy: -154.703 flat angles C4'-P-C4' energy: -170.587 flat angles P-C4'-P energy: -98.620 tors. eta vs tors. theta energy: -208.168 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2511.425595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.425595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.425595 (E_RNA) where: Base-Base interactions energy: -1660.429 where: short stacking energy: -695.961 Base-Backbone interact. energy: -7.579 local terms energy: -699.418159 where: bonds (distance) C4'-P energy: -131.841 bonds (distance) P-C4' energy: -143.007 flat angles C4'-P-C4' energy: -162.529 flat angles P-C4'-P energy: -90.380 tors. eta vs tors. theta energy: -171.661 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2276.559505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.559505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.959505 (E_RNA) where: Base-Base interactions energy: -1410.037 where: short stacking energy: -583.164 Base-Backbone interact. energy: -3.150 local terms energy: -679.771960 where: bonds (distance) C4'-P energy: -132.098 bonds (distance) P-C4' energy: -141.719 flat angles C4'-P-C4' energy: -167.835 flat angles P-C4'-P energy: -99.526 tors. eta vs tors. theta energy: -138.594 Dist. restrs. and SS energy: -183.600 (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: 174 Temperature: 1.250000 Total energy: -2096.843089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.843089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.843089 (E_RNA) where: Base-Base interactions energy: -1290.471 where: short stacking energy: -566.821 Base-Backbone interact. energy: 2.791 local terms energy: -629.163155 where: bonds (distance) C4'-P energy: -109.597 bonds (distance) P-C4' energy: -162.073 flat angles C4'-P-C4' energy: -142.177 flat angles P-C4'-P energy: -86.427 tors. eta vs tors. theta energy: -128.889 Dist. restrs. and SS energy: -180.000 (S_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: -2024.227185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.227185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.827185 (E_RNA) where: Base-Base interactions energy: -1274.340 where: short stacking energy: -520.497 Base-Backbone interact. energy: -1.048 local terms energy: -599.439397 where: bonds (distance) C4'-P energy: -127.487 bonds (distance) P-C4' energy: -142.469 flat angles C4'-P-C4' energy: -140.460 flat angles P-C4'-P energy: -78.291 tors. eta vs tors. theta energy: -110.733 Dist. restrs. and SS energy: -149.400 (S_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: 174 Temperature: 1.350000 Total energy: -1513.140597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.140597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.740597 (E_RNA) where: Base-Base interactions energy: -802.389 where: short stacking energy: -388.139 Base-Backbone interact. energy: -2.230 local terms energy: -523.121422 where: bonds (distance) C4'-P energy: -118.400 bonds (distance) P-C4' energy: -143.184 flat angles C4'-P-C4' energy: -130.874 flat angles P-C4'-P energy: -81.276 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -3299.101754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.101754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.901754 (E_RNA) where: Base-Base interactions energy: -2190.600 where: short stacking energy: -900.595 Base-Backbone interact. energy: -0.656 local terms energy: -920.645749 where: bonds (distance) C4'-P energy: -170.129 bonds (distance) P-C4' energy: -165.712 flat angles C4'-P-C4' energy: -194.116 flat angles P-C4'-P energy: -134.058 tors. eta vs tors. theta energy: -256.630 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -3136.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.666516 (E_RNA) where: Base-Base interactions energy: -2095.331 where: short stacking energy: -900.503 Base-Backbone interact. energy: -1.282 local terms energy: -862.053860 where: bonds (distance) C4'-P energy: -157.475 bonds (distance) P-C4' energy: -151.602 flat angles C4'-P-C4' energy: -193.991 flat angles P-C4'-P energy: -111.779 tors. eta vs tors. theta energy: -247.208 Dist. restrs. and SS energy: -178.200 (S_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: 175 Temperature: 1.000000 Total energy: -3026.061211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.061211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.061211 (E_RNA) where: Base-Base interactions energy: -2000.827 where: short stacking energy: -830.453 Base-Backbone interact. energy: -3.357 local terms energy: -850.877832 where: bonds (distance) C4'-P energy: -161.774 bonds (distance) P-C4' energy: -153.635 flat angles C4'-P-C4' energy: -176.727 flat angles P-C4'-P energy: -128.286 tors. eta vs tors. theta energy: -230.455 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2905.756318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.756318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.556318 (E_RNA) where: Base-Base interactions energy: -1883.312 where: short stacking energy: -800.409 Base-Backbone interact. energy: -3.509 local terms energy: -840.734935 where: bonds (distance) C4'-P energy: -161.308 bonds (distance) P-C4' energy: -160.886 flat angles C4'-P-C4' energy: -167.046 flat angles P-C4'-P energy: -136.741 tors. eta vs tors. theta energy: -214.754 Dist. restrs. and SS energy: -178.200 (S_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: 175 Temperature: 1.100000 Total energy: -2685.364820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.364820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.364820 (E_RNA) where: Base-Base interactions energy: -1735.504 where: short stacking energy: -716.962 Base-Backbone interact. energy: 1.158 local terms energy: -789.019027 where: bonds (distance) C4'-P energy: -128.344 bonds (distance) P-C4' energy: -170.266 flat angles C4'-P-C4' energy: -172.620 flat angles P-C4'-P energy: -116.816 tors. eta vs tors. theta energy: -200.973 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2576.810066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.810066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.610066 (E_RNA) where: Base-Base interactions energy: -1685.758 where: short stacking energy: -709.670 Base-Backbone interact. energy: -2.840 local terms energy: -746.012044 where: bonds (distance) C4'-P energy: -123.565 bonds (distance) P-C4' energy: -155.482 flat angles C4'-P-C4' energy: -175.893 flat angles P-C4'-P energy: -91.514 tors. eta vs tors. theta energy: -199.559 Dist. restrs. and SS energy: -142.200 (S_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: 175 Temperature: 1.200000 Total energy: -2263.015824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.015824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.015824 (E_RNA) where: Base-Base interactions energy: -1438.163 where: short stacking energy: -625.139 Base-Backbone interact. energy: -4.817 local terms energy: -640.036239 where: bonds (distance) C4'-P energy: -139.501 bonds (distance) P-C4' energy: -141.683 flat angles C4'-P-C4' energy: -152.085 flat angles P-C4'-P energy: -71.163 tors. eta vs tors. theta energy: -135.606 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2108.632326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.632326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.432326 (E_RNA) where: Base-Base interactions energy: -1278.629 where: short stacking energy: -590.639 Base-Backbone interact. energy: -0.186 local terms energy: -642.617269 where: bonds (distance) C4'-P energy: -122.291 bonds (distance) P-C4' energy: -133.992 flat angles C4'-P-C4' energy: -155.655 flat angles P-C4'-P energy: -89.994 tors. eta vs tors. theta energy: -140.685 Dist. restrs. and SS energy: -187.200 (S_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: -1979.584853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.584853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.584853 (E_RNA) where: Base-Base interactions energy: -1285.229 where: short stacking energy: -551.000 Base-Backbone interact. energy: 1.967 local terms energy: -561.322185 where: bonds (distance) C4'-P energy: -126.454 bonds (distance) P-C4' energy: -131.988 flat angles C4'-P-C4' energy: -126.606 flat angles P-C4'-P energy: -73.647 tors. eta vs tors. theta energy: -102.628 Dist. restrs. and SS energy: -135.000 (S_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: 175 Temperature: 1.350000 Total energy: -1494.642885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.642885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.242885 (E_RNA) where: Base-Base interactions energy: -813.276 where: short stacking energy: -388.762 Base-Backbone interact. energy: 0.449 local terms energy: -505.415808 where: bonds (distance) C4'-P energy: -99.281 bonds (distance) P-C4' energy: -143.415 flat angles C4'-P-C4' energy: -141.030 flat angles P-C4'-P energy: -76.747 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -3307.557276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.557276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.157276 (E_RNA) where: Base-Base interactions energy: -2203.606 where: short stacking energy: -909.262 Base-Backbone interact. energy: 0.672 local terms energy: -919.222502 where: bonds (distance) C4'-P energy: -159.098 bonds (distance) P-C4' energy: -176.733 flat angles C4'-P-C4' energy: -189.278 flat angles P-C4'-P energy: -127.741 tors. eta vs tors. theta energy: -266.372 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -3136.503293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.503293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2958.303293 (E_RNA) where: Base-Base interactions energy: -2085.899 where: short stacking energy: -884.692 Base-Backbone interact. energy: -1.561 local terms energy: -870.843680 where: bonds (distance) C4'-P energy: -157.948 bonds (distance) P-C4' energy: -166.381 flat angles C4'-P-C4' energy: -189.968 flat angles P-C4'-P energy: -109.824 tors. eta vs tors. theta energy: -246.722 Dist. restrs. and SS energy: -178.200 (S_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: 176 Temperature: 1.000000 Total energy: -2998.512136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.512136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.512136 (E_RNA) where: Base-Base interactions energy: -1982.131 where: short stacking energy: -842.073 Base-Backbone interact. energy: -1.601 local terms energy: -843.780160 where: bonds (distance) C4'-P energy: -169.659 bonds (distance) P-C4' energy: -162.171 flat angles C4'-P-C4' energy: -167.998 flat angles P-C4'-P energy: -113.043 tors. eta vs tors. theta energy: -230.909 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2880.752894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2880.752894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.352894 (E_RNA) where: Base-Base interactions energy: -1871.547 where: short stacking energy: -797.736 Base-Backbone interact. energy: -2.671 local terms energy: -839.134554 where: bonds (distance) C4'-P energy: -155.366 bonds (distance) P-C4' energy: -162.469 flat angles C4'-P-C4' energy: -170.236 flat angles P-C4'-P energy: -119.387 tors. eta vs tors. theta energy: -231.677 Dist. restrs. and SS energy: -167.400 (S_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: -2721.774636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.774636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.974636 (E_RNA) where: Base-Base interactions energy: -1754.056 where: short stacking energy: -773.486 Base-Backbone interact. energy: -5.970 local terms energy: -797.949188 where: bonds (distance) C4'-P energy: -149.549 bonds (distance) P-C4' energy: -156.550 flat angles C4'-P-C4' energy: -172.514 flat angles P-C4'-P energy: -113.617 tors. eta vs tors. theta energy: -205.718 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2553.489540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.489540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.889540 (E_RNA) where: Base-Base interactions energy: -1690.115 where: short stacking energy: -705.051 Base-Backbone interact. energy: -0.898 local terms energy: -723.876498 where: bonds (distance) C4'-P energy: -139.006 bonds (distance) P-C4' energy: -148.414 flat angles C4'-P-C4' energy: -144.120 flat angles P-C4'-P energy: -105.053 tors. eta vs tors. theta energy: -187.284 Dist. restrs. and SS energy: -138.600 (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: 176 Temperature: 1.200000 Total energy: -2334.046669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.046669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.446669 (E_RNA) where: Base-Base interactions energy: -1478.374 where: short stacking energy: -616.418 Base-Backbone interact. energy: 2.677 local terms energy: -674.749937 where: bonds (distance) C4'-P energy: -139.657 bonds (distance) P-C4' energy: -145.247 flat angles C4'-P-C4' energy: -154.165 flat angles P-C4'-P energy: -107.382 tors. eta vs tors. theta energy: -128.300 Dist. restrs. and SS energy: -183.600 (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: 176 Temperature: 1.250000 Total energy: -1978.118222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.118222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.718222 (E_RNA) where: Base-Base interactions energy: -1188.501 where: short stacking energy: -495.651 Base-Backbone interact. energy: -0.696 local terms energy: -603.521077 where: bonds (distance) C4'-P energy: -147.023 bonds (distance) P-C4' energy: -134.343 flat angles C4'-P-C4' energy: -138.447 flat angles P-C4'-P energy: -99.693 tors. eta vs tors. theta energy: -84.015 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1936.776897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.776897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.176897 (E_RNA) where: Base-Base interactions energy: -1210.786 where: short stacking energy: -510.303 Base-Backbone interact. energy: -3.985 local terms energy: -583.405908 where: bonds (distance) C4'-P energy: -118.977 bonds (distance) P-C4' energy: -143.855 flat angles C4'-P-C4' energy: -133.664 flat angles P-C4'-P energy: -81.245 tors. eta vs tors. theta energy: -105.665 Dist. restrs. and SS energy: -138.600 (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: 176 Temperature: 1.350000 Total energy: -1538.935333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.935333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.535333 (E_RNA) where: Base-Base interactions energy: -868.335 where: short stacking energy: -432.024 Base-Backbone interact. energy: -3.542 local terms energy: -490.657969 where: bonds (distance) C4'-P energy: -125.655 bonds (distance) P-C4' energy: -104.396 flat angles C4'-P-C4' energy: -143.648 flat angles P-C4'-P energy: -62.761 tors. eta vs tors. theta energy: -54.198 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -3291.907101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.907101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.707101 (E_RNA) where: Base-Base interactions energy: -2193.712 where: short stacking energy: -923.873 Base-Backbone interact. energy: -1.464 local terms energy: -909.530651 where: bonds (distance) C4'-P energy: -152.676 bonds (distance) P-C4' energy: -165.807 flat angles C4'-P-C4' energy: -188.220 flat angles P-C4'-P energy: -132.108 tors. eta vs tors. theta energy: -270.720 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -3125.118514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.118514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.918514 (E_RNA) where: Base-Base interactions energy: -2088.333 where: short stacking energy: -857.640 Base-Backbone interact. energy: -2.219 local terms energy: -856.366413 where: bonds (distance) C4'-P energy: -152.482 bonds (distance) P-C4' energy: -171.989 flat angles C4'-P-C4' energy: -191.348 flat angles P-C4'-P energy: -105.379 tors. eta vs tors. theta energy: -235.168 Dist. restrs. and SS energy: -178.200 (S_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: 177 Temperature: 1.000000 Total energy: -3003.896517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3003.896517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.896517 (E_RNA) where: Base-Base interactions energy: -1968.286 where: short stacking energy: -876.194 Base-Backbone interact. energy: -5.904 local terms energy: -858.706316 where: bonds (distance) C4'-P energy: -155.354 bonds (distance) P-C4' energy: -150.768 flat angles C4'-P-C4' energy: -192.075 flat angles P-C4'-P energy: -121.324 tors. eta vs tors. theta energy: -239.186 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2884.572655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2884.572655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.572655 (E_RNA) where: Base-Base interactions energy: -1901.988 where: short stacking energy: -784.965 Base-Backbone interact. energy: -5.235 local terms energy: -797.350294 where: bonds (distance) C4'-P energy: -141.561 bonds (distance) P-C4' energy: -160.237 flat angles C4'-P-C4' energy: -163.102 flat angles P-C4'-P energy: -121.935 tors. eta vs tors. theta energy: -210.517 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2628.768093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.768093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.768093 (E_RNA) where: Base-Base interactions energy: -1671.503 where: short stacking energy: -724.539 Base-Backbone interact. energy: -5.376 local terms energy: -789.889176 where: bonds (distance) C4'-P energy: -147.846 bonds (distance) P-C4' energy: -160.492 flat angles C4'-P-C4' energy: -178.527 flat angles P-C4'-P energy: -106.477 tors. eta vs tors. theta energy: -196.548 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -2576.395716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.395716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.395716 (E_RNA) where: Base-Base interactions energy: -1679.793 where: short stacking energy: -699.242 Base-Backbone interact. energy: -6.064 local terms energy: -746.538842 where: bonds (distance) C4'-P energy: -148.520 bonds (distance) P-C4' energy: -135.328 flat angles C4'-P-C4' energy: -162.798 flat angles P-C4'-P energy: -116.487 tors. eta vs tors. theta energy: -183.405 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2352.676066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.676066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.276066 (E_RNA) where: Base-Base interactions energy: -1474.013 where: short stacking energy: -625.650 Base-Backbone interact. energy: 3.449 local terms energy: -696.712210 where: bonds (distance) C4'-P energy: -135.434 bonds (distance) P-C4' energy: -155.085 flat angles C4'-P-C4' energy: -141.173 flat angles P-C4'-P energy: -108.860 tors. eta vs tors. theta energy: -156.160 Dist. restrs. and SS energy: -185.400 (S_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: 177 Temperature: 1.250000 Total energy: -2022.978991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.978991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.378991 (E_RNA) where: Base-Base interactions energy: -1219.035 where: short stacking energy: -529.719 Base-Backbone interact. energy: 1.524 local terms energy: -621.867795 where: bonds (distance) C4'-P energy: -146.186 bonds (distance) P-C4' energy: -135.406 flat angles C4'-P-C4' energy: -160.232 flat angles P-C4'-P energy: -78.292 tors. eta vs tors. theta energy: -101.753 Dist. restrs. and SS energy: -183.600 (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: 177 Temperature: 1.300000 Total energy: -1949.875017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.875017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.675017 (E_RNA) where: Base-Base interactions energy: -1212.602 where: short stacking energy: -511.816 Base-Backbone interact. energy: -0.082 local terms energy: -594.990188 where: bonds (distance) C4'-P energy: -123.061 bonds (distance) P-C4' energy: -156.069 flat angles C4'-P-C4' energy: -135.882 flat angles P-C4'-P energy: -77.666 tors. eta vs tors. theta energy: -102.313 Dist. restrs. and SS energy: -142.200 (S_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: 177 Temperature: 1.350000 Total energy: -1434.421121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.421121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.421121 (E_RNA) where: Base-Base interactions energy: -733.666 where: short stacking energy: -313.473 Base-Backbone interact. energy: -0.487 local terms energy: -520.268270 where: bonds (distance) C4'-P energy: -156.279 bonds (distance) P-C4' energy: -132.802 flat angles C4'-P-C4' energy: -136.468 flat angles P-C4'-P energy: -70.503 tors. eta vs tors. theta energy: -24.216 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -3289.355822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.355822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.955822 (E_RNA) where: Base-Base interactions energy: -2206.309 where: short stacking energy: -904.374 Base-Backbone interact. energy: -3.756 local terms energy: -893.890783 where: bonds (distance) C4'-P energy: -154.979 bonds (distance) P-C4' energy: -166.636 flat angles C4'-P-C4' energy: -170.459 flat angles P-C4'-P energy: -136.886 tors. eta vs tors. theta energy: -264.931 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -3130.809545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.809545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.609545 (E_RNA) where: Base-Base interactions energy: -2080.047 where: short stacking energy: -840.010 Base-Backbone interact. energy: -0.146 local terms energy: -872.416685 where: bonds (distance) C4'-P energy: -162.504 bonds (distance) P-C4' energy: -163.400 flat angles C4'-P-C4' energy: -187.032 flat angles P-C4'-P energy: -124.918 tors. eta vs tors. theta energy: -234.563 Dist. restrs. and SS energy: -178.200 (S_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: 178 Temperature: 1.000000 Total energy: -3008.986306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.986306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.386306 (E_RNA) where: Base-Base interactions energy: -1989.776 where: short stacking energy: -831.079 Base-Backbone interact. energy: 2.070 local terms energy: -846.680570 where: bonds (distance) C4'-P energy: -149.039 bonds (distance) P-C4' energy: -158.902 flat angles C4'-P-C4' energy: -177.122 flat angles P-C4'-P energy: -131.599 tors. eta vs tors. theta energy: -230.019 Dist. restrs. and SS energy: -174.600 (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: 178 Temperature: 1.050000 Total energy: -2849.328423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2849.328423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.328423 (E_RNA) where: Base-Base interactions energy: -1888.699 where: short stacking energy: -805.769 Base-Backbone interact. energy: -0.006 local terms energy: -780.623795 where: bonds (distance) C4'-P energy: -143.597 bonds (distance) P-C4' energy: -146.541 flat angles C4'-P-C4' energy: -169.919 flat angles P-C4'-P energy: -107.098 tors. eta vs tors. theta energy: -213.469 Dist. restrs. and SS energy: -180.000 (S_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: 178 Temperature: 1.100000 Total energy: -2736.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.293336 (E_RNA) where: Base-Base interactions energy: -1778.040 where: short stacking energy: -771.296 Base-Backbone interact. energy: -5.055 local terms energy: -789.198873 where: bonds (distance) C4'-P energy: -152.215 bonds (distance) P-C4' energy: -149.593 flat angles C4'-P-C4' energy: -167.715 flat angles P-C4'-P energy: -116.058 tors. eta vs tors. theta energy: -203.617 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2517.667225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.667225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.067225 (E_RNA) where: Base-Base interactions energy: -1645.099 where: short stacking energy: -680.033 Base-Backbone interact. energy: -2.082 local terms energy: -731.886423 where: bonds (distance) C4'-P energy: -142.502 bonds (distance) P-C4' energy: -139.782 flat angles C4'-P-C4' energy: -156.850 flat angles P-C4'-P energy: -106.577 tors. eta vs tors. theta energy: -186.176 Dist. restrs. and SS energy: -138.600 (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: 178 Temperature: 1.200000 Total energy: -2340.738527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.738527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.138527 (E_RNA) where: Base-Base interactions energy: -1470.347 where: short stacking energy: -663.579 Base-Backbone interact. energy: 2.303 local terms energy: -689.094125 where: bonds (distance) C4'-P energy: -128.755 bonds (distance) P-C4' energy: -147.745 flat angles C4'-P-C4' energy: -163.864 flat angles P-C4'-P energy: -91.020 tors. eta vs tors. theta energy: -157.710 Dist. restrs. and SS energy: -183.600 (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: 178 Temperature: 1.250000 Total energy: -2052.373423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.373423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.973423 (E_RNA) where: Base-Base interactions energy: -1265.183 where: short stacking energy: -562.644 Base-Backbone interact. energy: -5.730 local terms energy: -596.060531 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -136.863 flat angles C4'-P-C4' energy: -146.120 flat angles P-C4'-P energy: -103.087 tors. eta vs tors. theta energy: -119.674 Dist. restrs. and SS energy: -185.400 (S_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: 178 Temperature: 1.300000 Total energy: -1894.072788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.072788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.272788 (E_RNA) where: Base-Base interactions energy: -1188.781 where: short stacking energy: -497.335 Base-Backbone interact. energy: -3.077 local terms energy: -565.414627 where: bonds (distance) C4'-P energy: -110.108 bonds (distance) P-C4' energy: -132.957 flat angles C4'-P-C4' energy: -131.124 flat angles P-C4'-P energy: -98.136 tors. eta vs tors. theta energy: -93.089 Dist. restrs. and SS energy: -136.800 (S_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: 178 Temperature: 1.350000 Total energy: -1471.034586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.034586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.234586 (E_RNA) where: Base-Base interactions energy: -800.423 where: short stacking energy: -371.213 Base-Backbone interact. energy: -0.658 local terms energy: -488.153753 where: bonds (distance) C4'-P energy: -118.969 bonds (distance) P-C4' energy: -127.347 flat angles C4'-P-C4' energy: -124.632 flat angles P-C4'-P energy: -72.522 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -3255.404626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3255.404626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.004626 (E_RNA) where: Base-Base interactions energy: -2175.050 where: short stacking energy: -900.869 Base-Backbone interact. energy: -4.327 local terms energy: -890.627748 where: bonds (distance) C4'-P energy: -155.161 bonds (distance) P-C4' energy: -177.702 flat angles C4'-P-C4' energy: -198.625 flat angles P-C4'-P energy: -117.028 tors. eta vs tors. theta energy: -242.112 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -3076.248681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.248681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.048681 (E_RNA) where: Base-Base interactions energy: -2040.205 where: short stacking energy: -872.159 Base-Backbone interact. energy: -5.460 local terms energy: -852.384199 where: bonds (distance) C4'-P energy: -154.950 bonds (distance) P-C4' energy: -155.883 flat angles C4'-P-C4' energy: -177.475 flat angles P-C4'-P energy: -127.693 tors. eta vs tors. theta energy: -236.384 Dist. restrs. and SS energy: -178.200 (S_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: 179 Temperature: 1.000000 Total energy: -3021.667634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.667634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.067634 (E_RNA) where: Base-Base interactions energy: -2021.023 where: short stacking energy: -820.375 Base-Backbone interact. energy: 0.770 local terms energy: -826.815395 where: bonds (distance) C4'-P energy: -157.905 bonds (distance) P-C4' energy: -141.604 flat angles C4'-P-C4' energy: -169.933 flat angles P-C4'-P energy: -128.814 tors. eta vs tors. theta energy: -228.559 Dist. restrs. and SS energy: -174.600 (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: 179 Temperature: 1.050000 Total energy: -2851.208764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2851.208764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.008764 (E_RNA) where: Base-Base interactions energy: -1878.121 where: short stacking energy: -780.231 Base-Backbone interact. energy: -3.020 local terms energy: -791.867659 where: bonds (distance) C4'-P energy: -151.070 bonds (distance) P-C4' energy: -153.594 flat angles C4'-P-C4' energy: -169.512 flat angles P-C4'-P energy: -105.769 tors. eta vs tors. theta energy: -211.923 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2703.417834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.417834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.417834 (E_RNA) where: Base-Base interactions energy: -1749.074 where: short stacking energy: -747.872 Base-Backbone interact. energy: -3.949 local terms energy: -788.394537 where: bonds (distance) C4'-P energy: -138.930 bonds (distance) P-C4' energy: -139.891 flat angles C4'-P-C4' energy: -181.755 flat angles P-C4'-P energy: -114.584 tors. eta vs tors. theta energy: -213.234 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2556.180229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.180229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.980229 (E_RNA) where: Base-Base interactions energy: -1682.634 where: short stacking energy: -690.125 Base-Backbone interact. energy: -3.685 local terms energy: -727.661275 where: bonds (distance) C4'-P energy: -128.473 bonds (distance) P-C4' energy: -157.640 flat angles C4'-P-C4' energy: -148.345 flat angles P-C4'-P energy: -114.816 tors. eta vs tors. theta energy: -178.388 Dist. restrs. and SS energy: -142.200 (S_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: -2289.602720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.602720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.002720 (E_RNA) where: Base-Base interactions energy: -1436.377 where: short stacking energy: -595.689 Base-Backbone interact. energy: -7.870 local terms energy: -661.755989 where: bonds (distance) C4'-P energy: -137.529 bonds (distance) P-C4' energy: -146.880 flat angles C4'-P-C4' energy: -155.389 flat angles P-C4'-P energy: -79.381 tors. eta vs tors. theta energy: -142.578 Dist. restrs. and SS energy: -183.600 (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: 179 Temperature: 1.250000 Total energy: -2062.069444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.069444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.069444 (E_RNA) where: Base-Base interactions energy: -1266.571 where: short stacking energy: -594.134 Base-Backbone interact. energy: 9.370 local terms energy: -624.869004 where: bonds (distance) C4'-P energy: -128.760 bonds (distance) P-C4' energy: -147.447 flat angles C4'-P-C4' energy: -148.841 flat angles P-C4'-P energy: -72.252 tors. eta vs tors. theta energy: -127.568 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1914.518642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.518642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.118642 (E_RNA) where: Base-Base interactions energy: -1198.679 where: short stacking energy: -512.635 Base-Backbone interact. energy: 6.269 local terms energy: -581.708920 where: bonds (distance) C4'-P energy: -121.109 bonds (distance) P-C4' energy: -134.947 flat angles C4'-P-C4' energy: -145.657 flat angles P-C4'-P energy: -71.761 tors. eta vs tors. theta energy: -108.234 Dist. restrs. and SS energy: -140.400 (S_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: 179 Temperature: 1.350000 Total energy: -1473.836629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.836629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.436629 (E_RNA) where: Base-Base interactions energy: -775.773 where: short stacking energy: -360.847 Base-Backbone interact. energy: -1.628 local terms energy: -511.035327 where: bonds (distance) C4'-P energy: -140.595 bonds (distance) P-C4' energy: -147.940 flat angles C4'-P-C4' energy: -113.796 flat angles P-C4'-P energy: -76.488 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -3353.678154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3353.678154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.478154 (E_RNA) where: Base-Base interactions energy: -2228.761 where: short stacking energy: -925.561 Base-Backbone interact. energy: -2.413 local terms energy: -935.303623 where: bonds (distance) C4'-P energy: -177.171 bonds (distance) P-C4' energy: -155.286 flat angles C4'-P-C4' energy: -193.549 flat angles P-C4'-P energy: -137.803 tors. eta vs tors. theta energy: -271.496 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -3095.981275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.981275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.781275 (E_RNA) where: Base-Base interactions energy: -2045.176 where: short stacking energy: -869.440 Base-Backbone interact. energy: -3.268 local terms energy: -869.337721 where: bonds (distance) C4'-P energy: -161.823 bonds (distance) P-C4' energy: -161.806 flat angles C4'-P-C4' energy: -180.957 flat angles P-C4'-P energy: -121.059 tors. eta vs tors. theta energy: -243.693 Dist. restrs. and SS energy: -178.200 (S_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: 180 Temperature: 1.000000 Total energy: -2989.003015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.003015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.803015 (E_RNA) where: Base-Base interactions energy: -1989.487 where: short stacking energy: -848.378 Base-Backbone interact. energy: -1.215 local terms energy: -829.100999 where: bonds (distance) C4'-P energy: -135.626 bonds (distance) P-C4' energy: -160.850 flat angles C4'-P-C4' energy: -172.758 flat angles P-C4'-P energy: -127.576 tors. eta vs tors. theta energy: -232.291 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2872.736739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.736739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.536739 (E_RNA) where: Base-Base interactions energy: -1864.413 where: short stacking energy: -783.954 Base-Backbone interact. energy: -3.477 local terms energy: -826.646469 where: bonds (distance) C4'-P energy: -147.946 bonds (distance) P-C4' energy: -153.183 flat angles C4'-P-C4' energy: -186.121 flat angles P-C4'-P energy: -125.289 tors. eta vs tors. theta energy: -214.107 Dist. restrs. and SS energy: -178.200 (S_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: 180 Temperature: 1.100000 Total energy: -2782.358144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.358144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.558144 (E_RNA) where: Base-Base interactions energy: -1829.581 where: short stacking energy: -766.625 Base-Backbone interact. energy: 4.321 local terms energy: -793.299047 where: bonds (distance) C4'-P energy: -136.504 bonds (distance) P-C4' energy: -141.597 flat angles C4'-P-C4' energy: -186.729 flat angles P-C4'-P energy: -118.407 tors. eta vs tors. theta energy: -210.062 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2604.317578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.317578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.917578 (E_RNA) where: Base-Base interactions energy: -1720.265 where: short stacking energy: -734.715 Base-Backbone interact. energy: -4.190 local terms energy: -739.461989 where: bonds (distance) C4'-P energy: -136.376 bonds (distance) P-C4' energy: -147.171 flat angles C4'-P-C4' energy: -172.210 flat angles P-C4'-P energy: -89.622 tors. eta vs tors. theta energy: -194.083 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2223.720056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.720056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.720056 (E_RNA) where: Base-Base interactions energy: -1371.957 where: short stacking energy: -590.608 Base-Backbone interact. energy: -4.359 local terms energy: -667.404669 where: bonds (distance) C4'-P energy: -131.591 bonds (distance) P-C4' energy: -127.560 flat angles C4'-P-C4' energy: -161.392 flat angles P-C4'-P energy: -98.825 tors. eta vs tors. theta energy: -148.036 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2039.015641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.015641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.015641 (E_RNA) where: Base-Base interactions energy: -1271.180 where: short stacking energy: -566.673 Base-Backbone interact. energy: -1.993 local terms energy: -585.842214 where: bonds (distance) C4'-P energy: -112.419 bonds (distance) P-C4' energy: -134.403 flat angles C4'-P-C4' energy: -138.065 flat angles P-C4'-P energy: -84.401 tors. eta vs tors. theta energy: -116.555 Dist. restrs. and SS energy: -180.000 (S_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: -1880.471171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.471171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.271171 (E_RNA) where: Base-Base interactions energy: -1160.934 where: short stacking energy: -513.990 Base-Backbone interact. energy: 2.509 local terms energy: -579.845665 where: bonds (distance) C4'-P energy: -115.052 bonds (distance) P-C4' energy: -137.827 flat angles C4'-P-C4' energy: -142.387 flat angles P-C4'-P energy: -81.868 tors. eta vs tors. theta energy: -102.710 Dist. restrs. and SS energy: -142.200 (S_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: 180 Temperature: 1.350000 Total energy: -1472.635061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1472.635061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.035061 (E_RNA) where: Base-Base interactions energy: -776.047 where: short stacking energy: -361.920 Base-Backbone interact. energy: -0.958 local terms energy: -512.030475 where: bonds (distance) C4'-P energy: -108.114 bonds (distance) P-C4' energy: -139.121 flat angles C4'-P-C4' energy: -131.498 flat angles P-C4'-P energy: -78.911 tors. eta vs tors. theta energy: -54.386 Dist. restrs. and SS energy: -183.600 (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: 181 Temperature: 0.900000 Total energy: -3347.055804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.055804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.655804 (E_RNA) where: Base-Base interactions energy: -2224.032 where: short stacking energy: -919.696 Base-Backbone interact. energy: -0.078 local terms energy: -937.545163 where: bonds (distance) C4'-P energy: -158.314 bonds (distance) P-C4' energy: -170.388 flat angles C4'-P-C4' energy: -200.195 flat angles P-C4'-P energy: -134.550 tors. eta vs tors. theta energy: -274.099 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -3077.983273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.983273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.783273 (E_RNA) where: Base-Base interactions energy: -2018.005 where: short stacking energy: -867.828 Base-Backbone interact. energy: 0.185 local terms energy: -881.962805 where: bonds (distance) C4'-P energy: -153.515 bonds (distance) P-C4' energy: -168.052 flat angles C4'-P-C4' energy: -193.963 flat angles P-C4'-P energy: -129.470 tors. eta vs tors. theta energy: -236.963 Dist. restrs. and SS energy: -178.200 (S_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: 181 Temperature: 1.000000 Total energy: -3008.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3008.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.621925 (E_RNA) where: Base-Base interactions energy: -1990.948 where: short stacking energy: -850.617 Base-Backbone interact. energy: -4.110 local terms energy: -838.563688 where: bonds (distance) C4'-P energy: -143.870 bonds (distance) P-C4' energy: -163.835 flat angles C4'-P-C4' energy: -180.660 flat angles P-C4'-P energy: -112.643 tors. eta vs tors. theta energy: -237.555 Dist. restrs. and SS energy: -174.600 (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: 181 Temperature: 1.050000 Total energy: -2878.670282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2878.670282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.270282 (E_RNA) where: Base-Base interactions energy: -1920.686 where: short stacking energy: -804.095 Base-Backbone interact. energy: 4.785 local terms energy: -786.369915 where: bonds (distance) C4'-P energy: -142.548 bonds (distance) P-C4' energy: -134.641 flat angles C4'-P-C4' energy: -187.838 flat angles P-C4'-P energy: -108.830 tors. eta vs tors. theta energy: -212.513 Dist. restrs. and SS energy: -176.400 (S_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: 181 Temperature: 1.100000 Total energy: -2753.634316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.634316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.034316 (E_RNA) where: Base-Base interactions energy: -1784.395 where: short stacking energy: -778.704 Base-Backbone interact. energy: -1.866 local terms energy: -801.773595 where: bonds (distance) C4'-P energy: -145.517 bonds (distance) P-C4' energy: -161.139 flat angles C4'-P-C4' energy: -176.872 flat angles P-C4'-P energy: -105.944 tors. eta vs tors. theta energy: -212.301 Dist. restrs. and SS energy: -165.600 (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: 181 Temperature: 1.150000 Total energy: -2520.684347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.684347 (E_RNA) where: Base-Base interactions energy: -1641.384 where: short stacking energy: -684.339 Base-Backbone interact. energy: -4.366 local terms energy: -730.934483 where: bonds (distance) C4'-P energy: -140.925 bonds (distance) P-C4' energy: -158.384 flat angles C4'-P-C4' energy: -158.947 flat angles P-C4'-P energy: -111.310 tors. eta vs tors. theta energy: -161.368 Dist. restrs. and SS energy: -144.000 (S_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: 181 Temperature: 1.200000 Total energy: -2227.116392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.116392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.316392 (E_RNA) where: Base-Base interactions energy: -1384.563 where: short stacking energy: -599.889 Base-Backbone interact. energy: -1.806 local terms energy: -658.947073 where: bonds (distance) C4'-P energy: -136.443 bonds (distance) P-C4' energy: -131.733 flat angles C4'-P-C4' energy: -160.699 flat angles P-C4'-P energy: -94.534 tors. eta vs tors. theta energy: -135.538 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2077.666511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.666511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.866511 (E_RNA) where: Base-Base interactions energy: -1264.104 where: short stacking energy: -545.424 Base-Backbone interact. energy: 0.478 local terms energy: -632.241210 where: bonds (distance) C4'-P energy: -130.987 bonds (distance) P-C4' energy: -136.535 flat angles C4'-P-C4' energy: -169.557 flat angles P-C4'-P energy: -78.370 tors. eta vs tors. theta energy: -116.792 Dist. restrs. and SS energy: -181.800 (S_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: 181 Temperature: 1.300000 Total energy: -1910.250006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.250006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.650006 (E_RNA) where: Base-Base interactions energy: -1199.737 where: short stacking energy: -519.884 Base-Backbone interact. energy: -0.089 local terms energy: -580.823747 where: bonds (distance) C4'-P energy: -108.679 bonds (distance) P-C4' energy: -151.328 flat angles C4'-P-C4' energy: -144.436 flat angles P-C4'-P energy: -75.532 tors. eta vs tors. theta energy: -100.850 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: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1458.212280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.212280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.012280 (E_RNA) where: Base-Base interactions energy: -771.456 where: short stacking energy: -373.607 Base-Backbone interact. energy: -1.125 local terms energy: -507.431541 where: bonds (distance) C4'-P energy: -119.387 bonds (distance) P-C4' energy: -136.756 flat angles C4'-P-C4' energy: -137.679 flat angles P-C4'-P energy: -77.979 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -3314.630651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.630651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.230651 (E_RNA) where: Base-Base interactions energy: -2203.493 where: short stacking energy: -936.115 Base-Backbone interact. energy: -4.310 local terms energy: -921.427278 where: bonds (distance) C4'-P energy: -155.089 bonds (distance) P-C4' energy: -171.757 flat angles C4'-P-C4' energy: -192.713 flat angles P-C4'-P energy: -131.246 tors. eta vs tors. theta energy: -270.621 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -3091.094515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.094515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.894515 (E_RNA) where: Base-Base interactions energy: -2036.899 where: short stacking energy: -858.687 Base-Backbone interact. energy: -1.009 local terms energy: -874.987198 where: bonds (distance) C4'-P energy: -155.922 bonds (distance) P-C4' energy: -169.193 flat angles C4'-P-C4' energy: -190.349 flat angles P-C4'-P energy: -117.988 tors. eta vs tors. theta energy: -241.535 Dist. restrs. and SS energy: -178.200 (S_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: -3022.390806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.390806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.590806 (E_RNA) where: Base-Base interactions energy: -1999.820 where: short stacking energy: -806.028 Base-Backbone interact. energy: 3.996 local terms energy: -853.766435 where: bonds (distance) C4'-P energy: -153.233 bonds (distance) P-C4' energy: -154.347 flat angles C4'-P-C4' energy: -192.038 flat angles P-C4'-P energy: -116.320 tors. eta vs tors. theta energy: -237.830 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2870.815421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2870.815421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.415421 (E_RNA) where: Base-Base interactions energy: -1884.146 where: short stacking energy: -811.909 Base-Backbone interact. energy: -3.222 local terms energy: -807.047486 where: bonds (distance) C4'-P energy: -144.558 bonds (distance) P-C4' energy: -143.822 flat angles C4'-P-C4' energy: -166.310 flat angles P-C4'-P energy: -118.077 tors. eta vs tors. theta energy: -234.281 Dist. restrs. and SS energy: -176.400 (S_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: 182 Temperature: 1.100000 Total energy: -2748.159418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.159418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.559418 (E_RNA) where: Base-Base interactions energy: -1812.685 where: short stacking energy: -776.018 Base-Backbone interact. energy: -5.172 local terms energy: -773.702942 where: bonds (distance) C4'-P energy: -127.992 bonds (distance) P-C4' energy: -150.033 flat angles C4'-P-C4' energy: -166.209 flat angles P-C4'-P energy: -122.446 tors. eta vs tors. theta energy: -207.023 Dist. restrs. and SS energy: -156.600 (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: 182 Temperature: 1.150000 Total energy: -2576.760815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.760815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.760815 (E_RNA) where: Base-Base interactions energy: -1700.644 where: short stacking energy: -709.125 Base-Backbone interact. energy: -6.034 local terms energy: -726.083564 where: bonds (distance) C4'-P energy: -139.358 bonds (distance) P-C4' energy: -139.533 flat angles C4'-P-C4' energy: -165.395 flat angles P-C4'-P energy: -100.753 tors. eta vs tors. theta energy: -181.044 Dist. restrs. and SS energy: -144.000 (S_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: 182 Temperature: 1.200000 Total energy: -2291.551882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.551882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.351882 (E_RNA) where: Base-Base interactions energy: -1431.353 where: short stacking energy: -617.296 Base-Backbone interact. energy: -0.121 local terms energy: -681.877694 where: bonds (distance) C4'-P energy: -137.826 bonds (distance) P-C4' energy: -153.481 flat angles C4'-P-C4' energy: -150.409 flat angles P-C4'-P energy: -107.664 tors. eta vs tors. theta energy: -132.497 Dist. restrs. and SS energy: -178.200 (S_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: 182 Temperature: 1.250000 Total energy: -2174.604868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.604868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.004868 (E_RNA) where: Base-Base interactions energy: -1342.200 where: short stacking energy: -583.245 Base-Backbone interact. energy: -1.723 local terms energy: -647.081207 where: bonds (distance) C4'-P energy: -126.058 bonds (distance) P-C4' energy: -132.868 flat angles C4'-P-C4' energy: -146.901 flat angles P-C4'-P energy: -104.627 tors. eta vs tors. theta energy: -136.628 Dist. restrs. and SS energy: -183.600 (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: 182 Temperature: 1.300000 Total energy: -1969.407639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.407639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.207639 (E_RNA) where: Base-Base interactions energy: -1248.699 where: short stacking energy: -517.645 Base-Backbone interact. energy: 0.594 local terms energy: -579.102696 where: bonds (distance) C4'-P energy: -116.373 bonds (distance) P-C4' energy: -147.633 flat angles C4'-P-C4' energy: -128.742 flat angles P-C4'-P energy: -86.219 tors. eta vs tors. theta energy: -100.137 Dist. restrs. and SS energy: -142.200 (S_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: 182 Temperature: 1.350000 Total energy: -1489.009527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.009527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.809527 (E_RNA) where: Base-Base interactions energy: -746.439 where: short stacking energy: -365.981 Base-Backbone interact. energy: 0.999 local terms energy: -565.369105 where: bonds (distance) C4'-P energy: -165.808 bonds (distance) P-C4' energy: -122.547 flat angles C4'-P-C4' energy: -143.866 flat angles P-C4'-P energy: -92.463 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -3316.492262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.492262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.092262 (E_RNA) where: Base-Base interactions energy: -2214.109 where: short stacking energy: -943.393 Base-Backbone interact. energy: 0.809 local terms energy: -917.792854 where: bonds (distance) C4'-P energy: -153.628 bonds (distance) P-C4' energy: -156.298 flat angles C4'-P-C4' energy: -189.886 flat angles P-C4'-P energy: -140.304 tors. eta vs tors. theta energy: -277.677 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -3126.873177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.873177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.473177 (E_RNA) where: Base-Base interactions energy: -2066.210 where: short stacking energy: -880.525 Base-Backbone interact. energy: -4.735 local terms energy: -879.528217 where: bonds (distance) C4'-P energy: -167.820 bonds (distance) P-C4' energy: -168.010 flat angles C4'-P-C4' energy: -180.353 flat angles P-C4'-P energy: -120.062 tors. eta vs tors. theta energy: -243.282 Dist. restrs. and SS energy: -176.400 (S_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: 183 Temperature: 1.000000 Total energy: -3029.671071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.671071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.871071 (E_RNA) where: Base-Base interactions energy: -1976.352 where: short stacking energy: -852.754 Base-Backbone interact. energy: -6.750 local terms energy: -873.769811 where: bonds (distance) C4'-P energy: -159.446 bonds (distance) P-C4' energy: -155.437 flat angles C4'-P-C4' energy: -184.341 flat angles P-C4'-P energy: -123.992 tors. eta vs tors. theta energy: -250.553 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2871.731071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2871.731071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.331071 (E_RNA) where: Base-Base interactions energy: -1911.754 where: short stacking energy: -790.315 Base-Backbone interact. energy: -4.577 local terms energy: -778.999890 where: bonds (distance) C4'-P energy: -144.007 bonds (distance) P-C4' energy: -141.600 flat angles C4'-P-C4' energy: -169.393 flat angles P-C4'-P energy: -114.479 tors. eta vs tors. theta energy: -209.521 Dist. restrs. and SS energy: -176.400 (S_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: 183 Temperature: 1.100000 Total energy: -2689.019118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.019118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.419118 (E_RNA) where: Base-Base interactions energy: -1733.706 where: short stacking energy: -773.086 Base-Backbone interact. energy: -4.588 local terms energy: -785.125142 where: bonds (distance) C4'-P energy: -152.096 bonds (distance) P-C4' energy: -157.492 flat angles C4'-P-C4' energy: -173.633 flat angles P-C4'-P energy: -88.704 tors. eta vs tors. theta energy: -213.201 Dist. restrs. and SS energy: -165.600 (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: 183 Temperature: 1.150000 Total energy: -2513.258879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.258879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.458879 (E_RNA) where: Base-Base interactions energy: -1646.825 where: short stacking energy: -659.828 Base-Backbone interact. energy: -3.829 local terms energy: -725.805210 where: bonds (distance) C4'-P energy: -141.204 bonds (distance) P-C4' energy: -139.143 flat angles C4'-P-C4' energy: -155.897 flat angles P-C4'-P energy: -105.206 tors. eta vs tors. theta energy: -184.356 Dist. restrs. and SS energy: -136.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2311.465541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.465541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.065541 (E_RNA) where: Base-Base interactions energy: -1402.616 where: short stacking energy: -623.208 Base-Backbone interact. energy: 2.096 local terms energy: -725.545822 where: bonds (distance) C4'-P energy: -129.417 bonds (distance) P-C4' energy: -168.542 flat angles C4'-P-C4' energy: -156.625 flat angles P-C4'-P energy: -104.880 tors. eta vs tors. theta energy: -166.082 Dist. restrs. and SS energy: -185.400 (S_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: 183 Temperature: 1.250000 Total energy: -2078.110018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.110018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.710018 (E_RNA) where: Base-Base interactions energy: -1260.708 where: short stacking energy: -563.305 Base-Backbone interact. energy: 4.519 local terms energy: -645.520677 where: bonds (distance) C4'-P energy: -123.209 bonds (distance) P-C4' energy: -144.853 flat angles C4'-P-C4' energy: -148.044 flat angles P-C4'-P energy: -91.814 tors. eta vs tors. theta energy: -137.602 Dist. restrs. and SS energy: -176.400 (S_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: 183 Temperature: 1.300000 Total energy: -1835.781787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.781787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.781787 (E_RNA) where: Base-Base interactions energy: -1119.535 where: short stacking energy: -506.974 Base-Backbone interact. energy: -0.957 local terms energy: -571.289427 where: bonds (distance) C4'-P energy: -113.482 bonds (distance) P-C4' energy: -147.264 flat angles C4'-P-C4' energy: -139.656 flat angles P-C4'-P energy: -81.580 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: -144.000 (S_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: 183 Temperature: 1.350000 Total energy: -1449.971782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.971782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.171782 (E_RNA) where: Base-Base interactions energy: -771.927 where: short stacking energy: -386.456 Base-Backbone interact. energy: 1.379 local terms energy: -497.623978 where: bonds (distance) C4'-P energy: -131.004 bonds (distance) P-C4' energy: -127.372 flat angles C4'-P-C4' energy: -120.855 flat angles P-C4'-P energy: -77.160 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -3330.341450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.341450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3146.741450 (E_RNA) where: Base-Base interactions energy: -2213.945 where: short stacking energy: -955.088 Base-Backbone interact. energy: -4.061 local terms energy: -928.735453 where: bonds (distance) C4'-P energy: -149.313 bonds (distance) P-C4' energy: -174.192 flat angles C4'-P-C4' energy: -195.282 flat angles P-C4'-P energy: -127.864 tors. eta vs tors. theta energy: -282.084 Dist. restrs. and SS energy: -183.600 (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: 184 Temperature: 0.950000 Total energy: -3093.531887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.531887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.531887 (E_RNA) where: Base-Base interactions energy: -2046.370 where: short stacking energy: -851.273 Base-Backbone interact. energy: -1.104 local terms energy: -866.057629 where: bonds (distance) C4'-P energy: -168.310 bonds (distance) P-C4' energy: -157.117 flat angles C4'-P-C4' energy: -191.355 flat angles P-C4'-P energy: -119.602 tors. eta vs tors. theta energy: -229.674 Dist. restrs. and SS energy: -180.000 (S_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: 184 Temperature: 1.000000 Total energy: -3009.045536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.045536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.045536 (E_RNA) where: Base-Base interactions energy: -2004.571 where: short stacking energy: -833.271 Base-Backbone interact. energy: -4.165 local terms energy: -829.310511 where: bonds (distance) C4'-P energy: -153.716 bonds (distance) P-C4' energy: -166.965 flat angles C4'-P-C4' energy: -170.439 flat angles P-C4'-P energy: -108.528 tors. eta vs tors. theta energy: -229.662 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2865.705314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2865.705314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.505314 (E_RNA) where: Base-Base interactions energy: -1865.089 where: short stacking energy: -782.550 Base-Backbone interact. energy: -3.432 local terms energy: -818.984500 where: bonds (distance) C4'-P energy: -142.845 bonds (distance) P-C4' energy: -156.508 flat angles C4'-P-C4' energy: -189.178 flat angles P-C4'-P energy: -114.558 tors. eta vs tors. theta energy: -215.895 Dist. restrs. and SS energy: -178.200 (S_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: 184 Temperature: 1.100000 Total energy: -2702.235824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.235824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.435824 (E_RNA) where: Base-Base interactions energy: -1780.611 where: short stacking energy: -775.130 Base-Backbone interact. energy: -4.522 local terms energy: -753.303167 where: bonds (distance) C4'-P energy: -132.906 bonds (distance) P-C4' energy: -146.926 flat angles C4'-P-C4' energy: -174.480 flat angles P-C4'-P energy: -101.014 tors. eta vs tors. theta energy: -197.977 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2517.228250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.628250 (E_RNA) where: Base-Base interactions energy: -1656.087 where: short stacking energy: -714.648 Base-Backbone interact. energy: -3.575 local terms energy: -718.966521 where: bonds (distance) C4'-P energy: -108.929 bonds (distance) P-C4' energy: -148.899 flat angles C4'-P-C4' energy: -164.518 flat angles P-C4'-P energy: -102.312 tors. eta vs tors. theta energy: -194.309 Dist. restrs. and SS energy: -138.600 (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: 184 Temperature: 1.200000 Total energy: -2276.635373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.635373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.235373 (E_RNA) where: Base-Base interactions energy: -1411.558 where: short stacking energy: -624.897 Base-Backbone interact. energy: 2.281 local terms energy: -681.958208 where: bonds (distance) C4'-P energy: -128.475 bonds (distance) P-C4' energy: -143.399 flat angles C4'-P-C4' energy: -146.801 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -164.943 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2033.440927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.440927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.840927 (E_RNA) where: Base-Base interactions energy: -1256.282 where: short stacking energy: -553.276 Base-Backbone interact. energy: -1.314 local terms energy: -592.244836 where: bonds (distance) C4'-P energy: -121.668 bonds (distance) P-C4' energy: -134.739 flat angles C4'-P-C4' energy: -138.913 flat angles P-C4'-P energy: -80.831 tors. eta vs tors. theta energy: -116.094 Dist. restrs. and SS energy: -183.600 (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: 184 Temperature: 1.300000 Total energy: -1810.580791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.580791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.380791 (E_RNA) where: Base-Base interactions energy: -1110.410 where: short stacking energy: -488.573 Base-Backbone interact. energy: -2.256 local terms energy: -555.714427 where: bonds (distance) C4'-P energy: -133.796 bonds (distance) P-C4' energy: -122.700 flat angles C4'-P-C4' energy: -141.522 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -81.197 Dist. restrs. and SS energy: -142.200 (S_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: 184 Temperature: 1.350000 Total energy: -1430.159708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1430.159708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.559708 (E_RNA) where: Base-Base interactions energy: -774.198 where: short stacking energy: -377.043 Base-Backbone interact. energy: 2.013 local terms energy: -474.374383 where: bonds (distance) C4'-P energy: -133.767 bonds (distance) P-C4' energy: -139.098 flat angles C4'-P-C4' energy: -98.950 flat angles P-C4'-P energy: -64.395 tors. eta vs tors. theta energy: -38.164 Dist. restrs. and SS energy: -183.600 (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: 185 Temperature: 0.900000 Total energy: -3305.367088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.367088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.567088 (E_RNA) where: Base-Base interactions energy: -2187.895 where: short stacking energy: -932.360 Base-Backbone interact. energy: -1.518 local terms energy: -934.154383 where: bonds (distance) C4'-P energy: -164.511 bonds (distance) P-C4' energy: -161.776 flat angles C4'-P-C4' energy: -188.988 flat angles P-C4'-P energy: -140.217 tors. eta vs tors. theta energy: -278.662 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -3116.003141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.003141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.803141 (E_RNA) where: Base-Base interactions energy: -2052.259 where: short stacking energy: -897.154 Base-Backbone interact. energy: -4.823 local terms energy: -880.721552 where: bonds (distance) C4'-P energy: -164.594 bonds (distance) P-C4' energy: -166.881 flat angles C4'-P-C4' energy: -181.831 flat angles P-C4'-P energy: -124.575 tors. eta vs tors. theta energy: -242.841 Dist. restrs. and SS energy: -178.200 (S_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: 185 Temperature: 1.000000 Total energy: -3044.275172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.275172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2871.475172 (E_RNA) where: Base-Base interactions energy: -2055.163 where: short stacking energy: -844.693 Base-Backbone interact. energy: -2.694 local terms energy: -813.618405 where: bonds (distance) C4'-P energy: -139.630 bonds (distance) P-C4' energy: -145.729 flat angles C4'-P-C4' energy: -171.941 flat angles P-C4'-P energy: -116.669 tors. eta vs tors. theta energy: -239.650 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2820.065249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.065249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.665249 (E_RNA) where: Base-Base interactions energy: -1852.690 where: short stacking energy: -762.327 Base-Backbone interact. energy: -2.449 local terms energy: -788.526250 where: bonds (distance) C4'-P energy: -134.099 bonds (distance) P-C4' energy: -159.367 flat angles C4'-P-C4' energy: -168.353 flat angles P-C4'-P energy: -127.477 tors. eta vs tors. theta energy: -199.230 Dist. restrs. and SS energy: -176.400 (S_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: -2713.813128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.813128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.013128 (E_RNA) where: Base-Base interactions energy: -1800.144 where: short stacking energy: -783.932 Base-Backbone interact. energy: -4.246 local terms energy: -745.622997 where: bonds (distance) C4'-P energy: -143.491 bonds (distance) P-C4' energy: -116.784 flat angles C4'-P-C4' energy: -168.603 flat angles P-C4'-P energy: -109.135 tors. eta vs tors. theta energy: -207.611 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2535.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.613105 (E_RNA) where: Base-Base interactions energy: -1663.149 where: short stacking energy: -698.616 Base-Backbone interact. energy: 0.005 local terms energy: -735.468945 where: bonds (distance) C4'-P energy: -145.865 bonds (distance) P-C4' energy: -145.303 flat angles C4'-P-C4' energy: -161.149 flat angles P-C4'-P energy: -101.799 tors. eta vs tors. theta energy: -181.354 Dist. restrs. and SS energy: -136.800 (S_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: 185 Temperature: 1.200000 Total energy: -2279.414353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.414353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.814353 (E_RNA) where: Base-Base interactions energy: -1418.349 where: short stacking energy: -620.886 Base-Backbone interact. energy: 2.864 local terms energy: -680.329145 where: bonds (distance) C4'-P energy: -140.641 bonds (distance) P-C4' energy: -132.354 flat angles C4'-P-C4' energy: -161.037 flat angles P-C4'-P energy: -94.117 tors. eta vs tors. theta energy: -152.181 Dist. restrs. and SS energy: -183.600 (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: 185 Temperature: 1.250000 Total energy: -2049.893495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.893495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.893495 (E_RNA) where: Base-Base interactions energy: -1255.082 where: short stacking energy: -566.357 Base-Backbone interact. energy: -0.331 local terms energy: -614.480645 where: bonds (distance) C4'-P energy: -135.265 bonds (distance) P-C4' energy: -130.608 flat angles C4'-P-C4' energy: -130.871 flat angles P-C4'-P energy: -94.260 tors. eta vs tors. theta energy: -123.478 Dist. restrs. and SS energy: -180.000 (S_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: -1791.906061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.906061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.906061 (E_RNA) where: Base-Base interactions energy: -1066.553 where: short stacking energy: -475.847 Base-Backbone interact. energy: -1.326 local terms energy: -580.026942 where: bonds (distance) C4'-P energy: -119.330 bonds (distance) P-C4' energy: -155.799 flat angles C4'-P-C4' energy: -123.895 flat angles P-C4'-P energy: -86.242 tors. eta vs tors. theta energy: -94.761 Dist. restrs. and SS energy: -144.000 (S_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: 185 Temperature: 1.350000 Total energy: -1421.156653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.156653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.756653 (E_RNA) where: Base-Base interactions energy: -743.918 where: short stacking energy: -357.812 Base-Backbone interact. energy: 8.115 local terms energy: -508.952973 where: bonds (distance) C4'-P energy: -132.239 bonds (distance) P-C4' energy: -132.654 flat angles C4'-P-C4' energy: -137.309 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -36.609 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -3340.376868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3340.376868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.176868 (E_RNA) where: Base-Base interactions energy: -2196.177 where: short stacking energy: -934.365 Base-Backbone interact. energy: -4.489 local terms energy: -952.510379 where: bonds (distance) C4'-P energy: -161.473 bonds (distance) P-C4' energy: -179.664 flat angles C4'-P-C4' energy: -196.644 flat angles P-C4'-P energy: -135.664 tors. eta vs tors. theta energy: -279.066 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -3108.284216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.284216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.284216 (E_RNA) where: Base-Base interactions energy: -2060.024 where: short stacking energy: -873.149 Base-Backbone interact. energy: -3.175 local terms energy: -865.085177 where: bonds (distance) C4'-P energy: -165.784 bonds (distance) P-C4' energy: -148.554 flat angles C4'-P-C4' energy: -185.741 flat angles P-C4'-P energy: -125.539 tors. eta vs tors. theta energy: -239.468 Dist. restrs. and SS energy: -180.000 (S_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: 186 Temperature: 1.000000 Total energy: -3082.819221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.819221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.219221 (E_RNA) where: Base-Base interactions energy: -2037.325 where: short stacking energy: -843.672 Base-Backbone interact. energy: -0.781 local terms energy: -870.112927 where: bonds (distance) C4'-P energy: -157.346 bonds (distance) P-C4' energy: -155.785 flat angles C4'-P-C4' energy: -193.214 flat angles P-C4'-P energy: -120.731 tors. eta vs tors. theta energy: -243.037 Dist. restrs. and SS energy: -174.600 (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: 186 Temperature: 1.050000 Total energy: -2863.292794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2863.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.292794 (E_RNA) where: Base-Base interactions energy: -1887.121 where: short stacking energy: -771.749 Base-Backbone interact. energy: -5.169 local terms energy: -791.002612 where: bonds (distance) C4'-P energy: -138.726 bonds (distance) P-C4' energy: -141.837 flat angles C4'-P-C4' energy: -186.690 flat angles P-C4'-P energy: -113.998 tors. eta vs tors. theta energy: -209.752 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2729.845526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.845526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.445526 (E_RNA) where: Base-Base interactions energy: -1769.057 where: short stacking energy: -774.453 Base-Backbone interact. energy: -3.882 local terms energy: -798.506630 where: bonds (distance) C4'-P energy: -148.376 bonds (distance) P-C4' energy: -136.697 flat angles C4'-P-C4' energy: -176.550 flat angles P-C4'-P energy: -117.988 tors. eta vs tors. theta energy: -218.896 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2536.107867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.107867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.907867 (E_RNA) where: Base-Base interactions energy: -1656.739 where: short stacking energy: -687.848 Base-Backbone interact. energy: 1.097 local terms energy: -729.265550 where: bonds (distance) C4'-P energy: -145.437 bonds (distance) P-C4' energy: -164.508 flat angles C4'-P-C4' energy: -158.144 flat angles P-C4'-P energy: -103.116 tors. eta vs tors. theta energy: -158.062 Dist. restrs. and SS energy: -151.200 (S_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: -2249.785405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.785405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.585405 (E_RNA) where: Base-Base interactions energy: -1382.680 where: short stacking energy: -608.051 Base-Backbone interact. energy: -3.271 local terms energy: -685.634701 where: bonds (distance) C4'-P energy: -140.305 bonds (distance) P-C4' energy: -149.695 flat angles C4'-P-C4' energy: -154.160 flat angles P-C4'-P energy: -98.918 tors. eta vs tors. theta energy: -142.556 Dist. restrs. and SS energy: -178.200 (S_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: -2042.501756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.501756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.101756 (E_RNA) where: Base-Base interactions energy: -1218.157 where: short stacking energy: -539.570 Base-Backbone interact. energy: -6.098 local terms energy: -632.846127 where: bonds (distance) C4'-P energy: -139.592 bonds (distance) P-C4' energy: -147.165 flat angles C4'-P-C4' energy: -144.709 flat angles P-C4'-P energy: -83.981 tors. eta vs tors. theta energy: -117.399 Dist. restrs. and SS energy: -185.400 (S_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: 186 Temperature: 1.300000 Total energy: -1685.268082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.268082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.068082 (E_RNA) where: Base-Base interactions energy: -987.799 where: short stacking energy: -455.314 Base-Backbone interact. energy: -3.905 local terms energy: -551.364172 where: bonds (distance) C4'-P energy: -124.220 bonds (distance) P-C4' energy: -106.519 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -101.501 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: -142.200 (S_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: 186 Temperature: 1.350000 Total energy: -1403.778620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.778620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1221.978620 (E_RNA) where: Base-Base interactions energy: -721.325 where: short stacking energy: -363.581 Base-Backbone interact. energy: 7.576 local terms energy: -508.229752 where: bonds (distance) C4'-P energy: -140.355 bonds (distance) P-C4' energy: -133.537 flat angles C4'-P-C4' energy: -109.560 flat angles P-C4'-P energy: -83.801 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -3318.051996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.051996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.651996 (E_RNA) where: Base-Base interactions energy: -2189.212 where: short stacking energy: -932.645 Base-Backbone interact. energy: -1.466 local terms energy: -941.974110 where: bonds (distance) C4'-P energy: -153.728 bonds (distance) P-C4' energy: -180.720 flat angles C4'-P-C4' energy: -198.865 flat angles P-C4'-P energy: -130.213 tors. eta vs tors. theta energy: -278.447 Dist. restrs. and SS energy: -185.400 (S_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: 187 Temperature: 0.950000 Total energy: -3139.868651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.868651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.268651 (E_RNA) where: Base-Base interactions energy: -2090.729 where: short stacking energy: -883.761 Base-Backbone interact. energy: -2.018 local terms energy: -872.521488 where: bonds (distance) C4'-P energy: -151.562 bonds (distance) P-C4' energy: -147.700 flat angles C4'-P-C4' energy: -184.097 flat angles P-C4'-P energy: -133.967 tors. eta vs tors. theta energy: -255.196 Dist. restrs. and SS energy: -174.600 (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: 187 Temperature: 1.000000 Total energy: -3061.539775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.539775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.139775 (E_RNA) where: Base-Base interactions energy: -2060.543 where: short stacking energy: -844.953 Base-Backbone interact. energy: 2.077 local terms energy: -826.673188 where: bonds (distance) C4'-P energy: -151.354 bonds (distance) P-C4' energy: -151.819 flat angles C4'-P-C4' energy: -182.353 flat angles P-C4'-P energy: -119.621 tors. eta vs tors. theta energy: -221.526 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2864.949570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2864.949570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.349570 (E_RNA) where: Base-Base interactions energy: -1884.841 where: short stacking energy: -775.605 Base-Backbone interact. energy: -1.997 local terms energy: -803.511875 where: bonds (distance) C4'-P energy: -135.922 bonds (distance) P-C4' energy: -166.049 flat angles C4'-P-C4' energy: -177.456 flat angles P-C4'-P energy: -111.605 tors. eta vs tors. theta energy: -212.480 Dist. restrs. and SS energy: -174.600 (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: 187 Temperature: 1.100000 Total energy: -2767.691255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.691255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.491255 (E_RNA) where: Base-Base interactions energy: -1787.916 where: short stacking energy: -773.741 Base-Backbone interact. energy: 4.924 local terms energy: -824.499324 where: bonds (distance) C4'-P energy: -168.371 bonds (distance) P-C4' energy: -164.161 flat angles C4'-P-C4' energy: -168.442 flat angles P-C4'-P energy: -106.171 tors. eta vs tors. theta energy: -217.354 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2506.792487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.792487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.992487 (E_RNA) where: Base-Base interactions energy: -1650.331 where: short stacking energy: -689.397 Base-Backbone interact. energy: 0.407 local terms energy: -711.068458 where: bonds (distance) C4'-P energy: -131.471 bonds (distance) P-C4' energy: -151.245 flat angles C4'-P-C4' energy: -150.121 flat angles P-C4'-P energy: -96.084 tors. eta vs tors. theta energy: -182.147 Dist. restrs. and SS energy: -145.800 (S_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: 187 Temperature: 1.200000 Total energy: -2222.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.202433 (E_RNA) where: Base-Base interactions energy: -1345.102 where: short stacking energy: -562.128 Base-Backbone interact. energy: -0.229 local terms energy: -691.871522 where: bonds (distance) C4'-P energy: -140.948 bonds (distance) P-C4' energy: -150.421 flat angles C4'-P-C4' energy: -170.272 flat angles P-C4'-P energy: -95.270 tors. eta vs tors. theta energy: -134.960 Dist. restrs. and SS energy: -185.400 (S_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: 187 Temperature: 1.250000 Total energy: -2084.179680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.179680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.779680 (E_RNA) where: Base-Base interactions energy: -1290.016 where: short stacking energy: -550.457 Base-Backbone interact. energy: -1.767 local terms energy: -606.997394 where: bonds (distance) C4'-P energy: -106.449 bonds (distance) P-C4' energy: -152.510 flat angles C4'-P-C4' energy: -144.124 flat angles P-C4'-P energy: -74.758 tors. eta vs tors. theta energy: -129.157 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1697.552162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.552162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.752162 (E_RNA) where: Base-Base interactions energy: -1004.925 where: short stacking energy: -462.184 Base-Backbone interact. energy: 1.580 local terms energy: -548.407128 where: bonds (distance) C4'-P energy: -120.138 bonds (distance) P-C4' energy: -121.360 flat angles C4'-P-C4' energy: -151.381 flat angles P-C4'-P energy: -86.112 tors. eta vs tors. theta energy: -69.416 Dist. restrs. and SS energy: -145.800 (S_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: 187 Temperature: 1.350000 Total energy: -1433.820343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.820343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1248.420343 (E_RNA) where: Base-Base interactions energy: -718.463 where: short stacking energy: -349.954 Base-Backbone interact. energy: -2.923 local terms energy: -527.034210 where: bonds (distance) C4'-P energy: -128.489 bonds (distance) P-C4' energy: -141.511 flat angles C4'-P-C4' energy: -131.006 flat angles P-C4'-P energy: -95.983 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -3303.605291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3303.605291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.005291 (E_RNA) where: Base-Base interactions energy: -2183.986 where: short stacking energy: -926.491 Base-Backbone interact. energy: 0.354 local terms energy: -936.373239 where: bonds (distance) C4'-P energy: -170.752 bonds (distance) P-C4' energy: -155.295 flat angles C4'-P-C4' energy: -208.550 flat angles P-C4'-P energy: -129.364 tors. eta vs tors. theta energy: -272.412 Dist. restrs. and SS energy: -183.600 (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: 188 Temperature: 0.950000 Total energy: -3173.399303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3173.399303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.799303 (E_RNA) where: Base-Base interactions energy: -2112.426 where: short stacking energy: -899.802 Base-Backbone interact. energy: -4.567 local terms energy: -890.805711 where: bonds (distance) C4'-P energy: -150.223 bonds (distance) P-C4' energy: -159.821 flat angles C4'-P-C4' energy: -190.259 flat angles P-C4'-P energy: -134.559 tors. eta vs tors. theta energy: -255.943 Dist. restrs. and SS energy: -165.600 (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: 188 Temperature: 1.000000 Total energy: -3061.507471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.507471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.307471 (E_RNA) where: Base-Base interactions energy: -2049.602 where: short stacking energy: -834.715 Base-Backbone interact. energy: -2.841 local terms energy: -830.864300 where: bonds (distance) C4'-P energy: -151.489 bonds (distance) P-C4' energy: -165.225 flat angles C4'-P-C4' energy: -185.030 flat angles P-C4'-P energy: -116.227 tors. eta vs tors. theta energy: -212.893 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2840.601941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.601941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.201941 (E_RNA) where: Base-Base interactions energy: -1887.050 where: short stacking energy: -761.558 Base-Backbone interact. energy: -1.986 local terms energy: -775.165390 where: bonds (distance) C4'-P energy: -137.431 bonds (distance) P-C4' energy: -148.263 flat angles C4'-P-C4' energy: -167.735 flat angles P-C4'-P energy: -115.443 tors. eta vs tors. theta energy: -206.294 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2758.670886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.670886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.870886 (E_RNA) where: Base-Base interactions energy: -1816.083 where: short stacking energy: -779.910 Base-Backbone interact. energy: -4.756 local terms energy: -774.031400 where: bonds (distance) C4'-P energy: -146.955 bonds (distance) P-C4' energy: -135.615 flat angles C4'-P-C4' energy: -159.789 flat angles P-C4'-P energy: -112.327 tors. eta vs tors. theta energy: -219.346 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2494.796963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.796963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.796963 (E_RNA) where: Base-Base interactions energy: -1670.023 where: short stacking energy: -700.880 Base-Backbone interact. energy: -3.846 local terms energy: -676.928156 where: bonds (distance) C4'-P energy: -117.833 bonds (distance) P-C4' energy: -143.053 flat angles C4'-P-C4' energy: -153.741 flat angles P-C4'-P energy: -97.733 tors. eta vs tors. theta energy: -164.569 Dist. restrs. and SS energy: -144.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2215.493795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.493795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.293795 (E_RNA) where: Base-Base interactions energy: -1358.723 where: short stacking energy: -585.624 Base-Backbone interact. energy: 0.210 local terms energy: -669.781353 where: bonds (distance) C4'-P energy: -127.844 bonds (distance) P-C4' energy: -153.768 flat angles C4'-P-C4' energy: -166.876 flat angles P-C4'-P energy: -88.734 tors. eta vs tors. theta energy: -132.560 Dist. restrs. and SS energy: -187.200 (S_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: 188 Temperature: 1.250000 Total energy: -2083.452515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.452515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.452515 (E_RNA) where: Base-Base interactions energy: -1262.795 where: short stacking energy: -549.965 Base-Backbone interact. energy: -0.971 local terms energy: -639.686378 where: bonds (distance) C4'-P energy: -145.144 bonds (distance) P-C4' energy: -125.509 flat angles C4'-P-C4' energy: -136.606 flat angles P-C4'-P energy: -103.618 tors. eta vs tors. theta energy: -128.810 Dist. restrs. and SS energy: -180.000 (S_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: -1661.978524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.978524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.178524 (E_RNA) where: Base-Base interactions energy: -949.431 where: short stacking energy: -425.809 Base-Backbone interact. energy: -0.454 local terms energy: -566.294265 where: bonds (distance) C4'-P energy: -136.884 bonds (distance) P-C4' energy: -144.702 flat angles C4'-P-C4' energy: -124.885 flat angles P-C4'-P energy: -70.052 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: -145.800 (S_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: 188 Temperature: 1.350000 Total energy: -1448.300058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.300058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.700058 (E_RNA) where: Base-Base interactions energy: -766.093 where: short stacking energy: -353.809 Base-Backbone interact. energy: -0.072 local terms energy: -498.534704 where: bonds (distance) C4'-P energy: -119.193 bonds (distance) P-C4' energy: -139.102 flat angles C4'-P-C4' energy: -147.626 flat angles P-C4'-P energy: -64.901 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: -183.600 (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: 189 Temperature: 0.900000 Total energy: -3296.695503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.695503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.295503 (E_RNA) where: Base-Base interactions energy: -2156.544 where: short stacking energy: -897.695 Base-Backbone interact. energy: -6.012 local terms energy: -948.739667 where: bonds (distance) C4'-P energy: -167.957 bonds (distance) P-C4' energy: -174.606 flat angles C4'-P-C4' energy: -197.433 flat angles P-C4'-P energy: -135.050 tors. eta vs tors. theta energy: -273.694 Dist. restrs. and SS energy: -185.400 (S_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: 189 Temperature: 0.950000 Total energy: -3102.859542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.859542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.259542 (E_RNA) where: Base-Base interactions energy: -2039.191 where: short stacking energy: -847.273 Base-Backbone interact. energy: -2.393 local terms energy: -886.675059 where: bonds (distance) C4'-P energy: -162.719 bonds (distance) P-C4' energy: -181.953 flat angles C4'-P-C4' energy: -184.331 flat angles P-C4'-P energy: -119.893 tors. eta vs tors. theta energy: -237.779 Dist. restrs. and SS energy: -174.600 (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: 189 Temperature: 1.000000 Total energy: -3070.320204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.320204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.120204 (E_RNA) where: Base-Base interactions energy: -2051.867 where: short stacking energy: -866.669 Base-Backbone interact. energy: 0.699 local terms energy: -840.952664 where: bonds (distance) C4'-P energy: -132.297 bonds (distance) P-C4' energy: -176.326 flat angles C4'-P-C4' energy: -181.651 flat angles P-C4'-P energy: -118.961 tors. eta vs tors. theta energy: -231.718 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2899.823500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2899.823500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.623500 (E_RNA) where: Base-Base interactions energy: -1943.736 where: short stacking energy: -798.647 Base-Backbone interact. energy: -1.497 local terms energy: -776.390102 where: bonds (distance) C4'-P energy: -141.738 bonds (distance) P-C4' energy: -151.579 flat angles C4'-P-C4' energy: -172.157 flat angles P-C4'-P energy: -107.238 tors. eta vs tors. theta energy: -203.678 Dist. restrs. and SS energy: -178.200 (S_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: 189 Temperature: 1.100000 Total energy: -2712.076366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.076366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.076366 (E_RNA) where: Base-Base interactions energy: -1746.141 where: short stacking energy: -749.969 Base-Backbone interact. energy: -4.262 local terms energy: -799.674330 where: bonds (distance) C4'-P energy: -153.521 bonds (distance) P-C4' energy: -156.925 flat angles C4'-P-C4' energy: -176.544 flat angles P-C4'-P energy: -111.338 tors. eta vs tors. theta energy: -201.346 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2526.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.785370 (E_RNA) where: Base-Base interactions energy: -1656.205 where: short stacking energy: -701.579 Base-Backbone interact. energy: 4.437 local terms energy: -734.017254 where: bonds (distance) C4'-P energy: -128.710 bonds (distance) P-C4' energy: -138.930 flat angles C4'-P-C4' energy: -184.028 flat angles P-C4'-P energy: -103.146 tors. eta vs tors. theta energy: -179.203 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2163.234325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.234325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.434325 (E_RNA) where: Base-Base interactions energy: -1332.240 where: short stacking energy: -581.975 Base-Backbone interact. energy: -1.946 local terms energy: -647.248816 where: bonds (distance) C4'-P energy: -119.939 bonds (distance) P-C4' energy: -141.228 flat angles C4'-P-C4' energy: -148.227 flat angles P-C4'-P energy: -97.453 tors. eta vs tors. theta energy: -140.402 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2069.761775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.761775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.561775 (E_RNA) where: Base-Base interactions energy: -1275.190 where: short stacking energy: -551.809 Base-Backbone interact. energy: 0.166 local terms energy: -607.538290 where: bonds (distance) C4'-P energy: -115.491 bonds (distance) P-C4' energy: -131.713 flat angles C4'-P-C4' energy: -138.719 flat angles P-C4'-P energy: -76.402 tors. eta vs tors. theta energy: -145.214 Dist. restrs. and SS energy: -187.200 (S_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: -1670.614897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.614897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.014897 (E_RNA) where: Base-Base interactions energy: -943.859 where: short stacking energy: -416.268 Base-Backbone interact. energy: -1.183 local terms energy: -577.973152 where: bonds (distance) C4'-P energy: -137.044 bonds (distance) P-C4' energy: -154.320 flat angles C4'-P-C4' energy: -141.749 flat angles P-C4'-P energy: -72.106 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: -147.600 (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: 189 Temperature: 1.350000 Total energy: -1414.480746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.480746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.480746 (E_RNA) where: Base-Base interactions energy: -710.091 where: short stacking energy: -346.718 Base-Backbone interact. energy: 4.559 local terms energy: -528.948819 where: bonds (distance) C4'-P energy: -136.057 bonds (distance) P-C4' energy: -119.364 flat angles C4'-P-C4' energy: -143.221 flat angles P-C4'-P energy: -88.572 tors. eta vs tors. theta energy: -41.734 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -3302.213271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.213271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.813271 (E_RNA) where: Base-Base interactions energy: -2213.253 where: short stacking energy: -925.555 Base-Backbone interact. energy: -1.071 local terms energy: -902.489240 where: bonds (distance) C4'-P energy: -158.620 bonds (distance) P-C4' energy: -159.326 flat angles C4'-P-C4' energy: -195.736 flat angles P-C4'-P energy: -124.876 tors. eta vs tors. theta energy: -263.932 Dist. restrs. and SS energy: -185.400 (S_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: 190 Temperature: 0.950000 Total energy: -3107.449866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.449866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2934.649866 (E_RNA) where: Base-Base interactions energy: -2044.772 where: short stacking energy: -872.425 Base-Backbone interact. energy: -2.916 local terms energy: -886.961800 where: bonds (distance) C4'-P energy: -162.461 bonds (distance) P-C4' energy: -158.963 flat angles C4'-P-C4' energy: -187.179 flat angles P-C4'-P energy: -132.984 tors. eta vs tors. theta energy: -245.374 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3070.269244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.269244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.669244 (E_RNA) where: Base-Base interactions energy: -2021.792 where: short stacking energy: -849.519 Base-Backbone interact. energy: 2.598 local terms energy: -876.475215 where: bonds (distance) C4'-P energy: -150.921 bonds (distance) P-C4' energy: -172.348 flat angles C4'-P-C4' energy: -183.852 flat angles P-C4'-P energy: -130.196 tors. eta vs tors. theta energy: -239.159 Dist. restrs. and SS energy: -174.600 (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: 190 Temperature: 1.050000 Total energy: -2901.358784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2901.358784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.958784 (E_RNA) where: Base-Base interactions energy: -1926.835 where: short stacking energy: -789.580 Base-Backbone interact. energy: 1.834 local terms energy: -799.957296 where: bonds (distance) C4'-P energy: -146.301 bonds (distance) P-C4' energy: -151.950 flat angles C4'-P-C4' energy: -168.611 flat angles P-C4'-P energy: -112.152 tors. eta vs tors. theta energy: -220.944 Dist. restrs. and SS energy: -176.400 (S_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: 190 Temperature: 1.100000 Total energy: -2740.375532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.375532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.575532 (E_RNA) where: Base-Base interactions energy: -1756.584 where: short stacking energy: -770.463 Base-Backbone interact. energy: -2.797 local terms energy: -817.194496 where: bonds (distance) C4'-P energy: -158.677 bonds (distance) P-C4' energy: -147.502 flat angles C4'-P-C4' energy: -167.050 flat angles P-C4'-P energy: -119.372 tors. eta vs tors. theta energy: -224.594 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2552.136723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.136723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.936723 (E_RNA) where: Base-Base interactions energy: -1667.208 where: short stacking energy: -706.277 Base-Backbone interact. energy: -2.367 local terms energy: -731.361713 where: bonds (distance) C4'-P energy: -150.714 bonds (distance) P-C4' energy: -137.143 flat angles C4'-P-C4' energy: -163.564 flat angles P-C4'-P energy: -88.656 tors. eta vs tors. theta energy: -191.285 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2272.926778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.926778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.326778 (E_RNA) where: Base-Base interactions energy: -1401.314 where: short stacking energy: -584.735 Base-Backbone interact. energy: -2.287 local terms energy: -685.725908 where: bonds (distance) C4'-P energy: -136.276 bonds (distance) P-C4' energy: -141.584 flat angles C4'-P-C4' energy: -156.999 flat angles P-C4'-P energy: -109.259 tors. eta vs tors. theta energy: -141.607 Dist. restrs. and SS energy: -183.600 (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: 190 Temperature: 1.250000 Total energy: -2061.794730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.794730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.994730 (E_RNA) where: Base-Base interactions energy: -1231.021 where: short stacking energy: -565.614 Base-Backbone interact. energy: -2.504 local terms energy: -646.469995 where: bonds (distance) C4'-P energy: -135.137 bonds (distance) P-C4' energy: -133.877 flat angles C4'-P-C4' energy: -147.059 flat angles P-C4'-P energy: -112.480 tors. eta vs tors. theta energy: -117.917 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1670.378115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.378115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.778115 (E_RNA) where: Base-Base interactions energy: -942.450 where: short stacking energy: -412.385 Base-Backbone interact. energy: -0.452 local terms energy: -579.875816 where: bonds (distance) C4'-P energy: -137.876 bonds (distance) P-C4' energy: -146.365 flat angles C4'-P-C4' energy: -146.241 flat angles P-C4'-P energy: -76.777 tors. eta vs tors. theta energy: -72.616 Dist. restrs. and SS energy: -147.600 (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: 190 Temperature: 1.350000 Total energy: -1470.024794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1470.024794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1286.424794 (E_RNA) where: Base-Base interactions energy: -784.651 where: short stacking energy: -401.480 Base-Backbone interact. energy: -4.503 local terms energy: -497.271675 where: bonds (distance) C4'-P energy: -110.776 bonds (distance) P-C4' energy: -137.251 flat angles C4'-P-C4' energy: -106.080 flat angles P-C4'-P energy: -85.426 tors. eta vs tors. theta energy: -57.738 Dist. restrs. and SS energy: -183.600 (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: 191 Temperature: 0.900000 Total energy: -3318.390495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.390495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.190495 (E_RNA) where: Base-Base interactions energy: -2174.601 where: short stacking energy: -914.555 Base-Backbone interact. energy: -4.936 local terms energy: -951.652920 where: bonds (distance) C4'-P energy: -175.714 bonds (distance) P-C4' energy: -183.072 flat angles C4'-P-C4' energy: -187.755 flat angles P-C4'-P energy: -128.130 tors. eta vs tors. theta energy: -276.981 Dist. restrs. and SS energy: -187.200 (S_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: 191 Temperature: 0.950000 Total energy: -3146.467510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.467510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.667510 (E_RNA) where: Base-Base interactions energy: -2094.748 where: short stacking energy: -909.198 Base-Backbone interact. energy: 2.713 local terms energy: -881.632544 where: bonds (distance) C4'-P energy: -151.650 bonds (distance) P-C4' energy: -156.869 flat angles C4'-P-C4' energy: -199.579 flat angles P-C4'-P energy: -125.999 tors. eta vs tors. theta energy: -247.536 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3050.674342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.674342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.274342 (E_RNA) where: Base-Base interactions energy: -2008.692 where: short stacking energy: -854.022 Base-Backbone interact. energy: -3.791 local terms energy: -861.791998 where: bonds (distance) C4'-P energy: -164.543 bonds (distance) P-C4' energy: -157.973 flat angles C4'-P-C4' energy: -182.794 flat angles P-C4'-P energy: -122.128 tors. eta vs tors. theta energy: -234.354 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2953.766704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.766704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.566704 (E_RNA) where: Base-Base interactions energy: -1944.372 where: short stacking energy: -826.319 Base-Backbone interact. energy: -3.042 local terms energy: -828.152502 where: bonds (distance) C4'-P energy: -153.802 bonds (distance) P-C4' energy: -170.170 flat angles C4'-P-C4' energy: -175.443 flat angles P-C4'-P energy: -103.554 tors. eta vs tors. theta energy: -225.183 Dist. restrs. and SS energy: -178.200 (S_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: 191 Temperature: 1.100000 Total energy: -2708.695599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.695599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.095599 (E_RNA) where: Base-Base interactions energy: -1779.369 where: short stacking energy: -763.717 Base-Backbone interact. energy: -2.813 local terms energy: -760.913433 where: bonds (distance) C4'-P energy: -151.285 bonds (distance) P-C4' energy: -140.376 flat angles C4'-P-C4' energy: -157.770 flat angles P-C4'-P energy: -92.732 tors. eta vs tors. theta energy: -218.750 Dist. restrs. and SS energy: -165.600 (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: 191 Temperature: 1.150000 Total energy: -2520.886910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.886910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.086910 (E_RNA) where: Base-Base interactions energy: -1628.521 where: short stacking energy: -678.088 Base-Backbone interact. energy: -3.053 local terms energy: -743.513261 where: bonds (distance) C4'-P energy: -146.569 bonds (distance) P-C4' energy: -151.429 flat angles C4'-P-C4' energy: -142.506 flat angles P-C4'-P energy: -118.347 tors. eta vs tors. theta energy: -184.661 Dist. restrs. and SS energy: -145.800 (S_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: 191 Temperature: 1.200000 Total energy: -2209.473596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.473596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.673596 (E_RNA) where: Base-Base interactions energy: -1366.452 where: short stacking energy: -584.907 Base-Backbone interact. energy: -2.264 local terms energy: -658.957603 where: bonds (distance) C4'-P energy: -141.989 bonds (distance) P-C4' energy: -144.800 flat angles C4'-P-C4' energy: -164.063 flat angles P-C4'-P energy: -89.686 tors. eta vs tors. theta energy: -118.419 Dist. restrs. and SS energy: -181.800 (S_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: 191 Temperature: 1.250000 Total energy: -2010.816636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.816636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.816636 (E_RNA) where: Base-Base interactions energy: -1216.414 where: short stacking energy: -536.067 Base-Backbone interact. energy: 1.238 local terms energy: -615.640486 where: bonds (distance) C4'-P energy: -117.365 bonds (distance) P-C4' energy: -150.283 flat angles C4'-P-C4' energy: -158.926 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -105.423 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1669.376751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.376751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.976751 (E_RNA) where: Base-Base interactions energy: -982.332 where: short stacking energy: -474.560 Base-Backbone interact. energy: 6.273 local terms energy: -552.918188 where: bonds (distance) C4'-P energy: -142.801 bonds (distance) P-C4' energy: -142.188 flat angles C4'-P-C4' energy: -129.375 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -65.823 Dist. restrs. and SS energy: -140.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1449.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.723971 (E_RNA) where: Base-Base interactions energy: -778.183 where: short stacking energy: -349.348 Base-Backbone interact. energy: -0.181 local terms energy: -484.360248 where: bonds (distance) C4'-P energy: -132.212 bonds (distance) P-C4' energy: -134.463 flat angles C4'-P-C4' energy: -113.613 flat angles P-C4'-P energy: -74.626 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -3310.177006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.177006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.977006 (E_RNA) where: Base-Base interactions energy: -2156.387 where: short stacking energy: -947.570 Base-Backbone interact. energy: -2.384 local terms energy: -964.205773 where: bonds (distance) C4'-P energy: -171.988 bonds (distance) P-C4' energy: -183.338 flat angles C4'-P-C4' energy: -193.644 flat angles P-C4'-P energy: -135.816 tors. eta vs tors. theta energy: -279.420 Dist. restrs. and SS energy: -187.200 (S_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: 192 Temperature: 0.950000 Total energy: -3101.231519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.231519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.231519 (E_RNA) where: Base-Base interactions energy: -2068.194 where: short stacking energy: -868.014 Base-Backbone interact. energy: -0.455 local terms energy: -861.583118 where: bonds (distance) C4'-P energy: -156.585 bonds (distance) P-C4' energy: -157.831 flat angles C4'-P-C4' energy: -192.578 flat angles P-C4'-P energy: -115.008 tors. eta vs tors. theta energy: -239.581 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -3058.256529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.256529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.456529 (E_RNA) where: Base-Base interactions energy: -2042.690 where: short stacking energy: -883.722 Base-Backbone interact. energy: -1.333 local terms energy: -841.433464 where: bonds (distance) C4'-P energy: -138.813 bonds (distance) P-C4' energy: -156.311 flat angles C4'-P-C4' energy: -183.193 flat angles P-C4'-P energy: -124.601 tors. eta vs tors. theta energy: -238.515 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2921.992662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.992662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.992662 (E_RNA) where: Base-Base interactions energy: -1925.410 where: short stacking energy: -851.651 Base-Backbone interact. energy: -2.606 local terms energy: -813.976851 where: bonds (distance) C4'-P energy: -142.683 bonds (distance) P-C4' energy: -151.847 flat angles C4'-P-C4' energy: -182.877 flat angles P-C4'-P energy: -100.259 tors. eta vs tors. theta energy: -236.311 Dist. restrs. and SS energy: -180.000 (S_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: -2685.837144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.837144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.237144 (E_RNA) where: Base-Base interactions energy: -1731.382 where: short stacking energy: -731.143 Base-Backbone interact. energy: -3.212 local terms energy: -785.642439 where: bonds (distance) C4'-P energy: -152.406 bonds (distance) P-C4' energy: -154.085 flat angles C4'-P-C4' energy: -163.211 flat angles P-C4'-P energy: -98.601 tors. eta vs tors. theta energy: -217.339 Dist. restrs. and SS energy: -165.600 (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: 192 Temperature: 1.150000 Total energy: -2535.054725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.054725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.654725 (E_RNA) where: Base-Base interactions energy: -1654.410 where: short stacking energy: -687.509 Base-Backbone interact. energy: -0.277 local terms energy: -730.967478 where: bonds (distance) C4'-P energy: -149.620 bonds (distance) P-C4' energy: -136.042 flat angles C4'-P-C4' energy: -143.778 flat angles P-C4'-P energy: -101.759 tors. eta vs tors. theta energy: -199.768 Dist. restrs. and SS energy: -149.400 (S_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: 192 Temperature: 1.200000 Total energy: -2187.733401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.733401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.933401 (E_RNA) where: Base-Base interactions energy: -1339.444 where: short stacking energy: -581.434 Base-Backbone interact. energy: -4.851 local terms energy: -661.638276 where: bonds (distance) C4'-P energy: -129.152 bonds (distance) P-C4' energy: -137.427 flat angles C4'-P-C4' energy: -154.571 flat angles P-C4'-P energy: -108.844 tors. eta vs tors. theta energy: -131.646 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2054.581536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.581536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.181536 (E_RNA) where: Base-Base interactions energy: -1238.477 where: short stacking energy: -550.973 Base-Backbone interact. energy: -3.825 local terms energy: -626.879358 where: bonds (distance) C4'-P energy: -149.748 bonds (distance) P-C4' energy: -130.915 flat angles C4'-P-C4' energy: -137.983 flat angles P-C4'-P energy: -94.452 tors. eta vs tors. theta energy: -113.781 Dist. restrs. and SS energy: -185.400 (S_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: -1668.327054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.327054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.527054 (E_RNA) where: Base-Base interactions energy: -987.553 where: short stacking energy: -428.376 Base-Backbone interact. energy: 1.338 local terms energy: -527.312735 where: bonds (distance) C4'-P energy: -115.884 bonds (distance) P-C4' energy: -128.025 flat angles C4'-P-C4' energy: -145.123 flat angles P-C4'-P energy: -77.171 tors. eta vs tors. theta energy: -61.109 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1423.129660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.129660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.529660 (E_RNA) where: Base-Base interactions energy: -749.521 where: short stacking energy: -370.547 Base-Backbone interact. energy: 0.080 local terms energy: -490.088882 where: bonds (distance) C4'-P energy: -97.789 bonds (distance) P-C4' energy: -149.938 flat angles C4'-P-C4' energy: -138.300 flat angles P-C4'-P energy: -54.508 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: -183.600 (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: 193 Temperature: 0.900000 Total energy: -3297.719225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.719225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.519225 (E_RNA) where: Base-Base interactions energy: -2169.923 where: short stacking energy: -929.974 Base-Backbone interact. energy: -5.096 local terms energy: -935.501010 where: bonds (distance) C4'-P energy: -157.999 bonds (distance) P-C4' energy: -164.390 flat angles C4'-P-C4' energy: -189.856 flat angles P-C4'-P energy: -142.987 tors. eta vs tors. theta energy: -280.269 Dist. restrs. and SS energy: -187.200 (S_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: 193 Temperature: 0.950000 Total energy: -3139.729983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.729983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2968.729983 (E_RNA) where: Base-Base interactions energy: -2082.538 where: short stacking energy: -903.609 Base-Backbone interact. energy: -1.397 local terms energy: -884.795306 where: bonds (distance) C4'-P energy: -148.856 bonds (distance) P-C4' energy: -156.240 flat angles C4'-P-C4' energy: -201.743 flat angles P-C4'-P energy: -123.712 tors. eta vs tors. theta energy: -254.244 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -3076.722659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.722659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.722659 (E_RNA) where: Base-Base interactions energy: -2026.963 where: short stacking energy: -859.335 Base-Backbone interact. energy: 3.322 local terms energy: -873.081468 where: bonds (distance) C4'-P energy: -162.451 bonds (distance) P-C4' energy: -161.567 flat angles C4'-P-C4' energy: -178.324 flat angles P-C4'-P energy: -131.300 tors. eta vs tors. theta energy: -239.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -2919.629416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.629416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.229416 (E_RNA) where: Base-Base interactions energy: -1917.253 where: short stacking energy: -803.180 Base-Backbone interact. energy: -3.077 local terms energy: -822.900010 where: bonds (distance) C4'-P energy: -154.172 bonds (distance) P-C4' energy: -166.946 flat angles C4'-P-C4' energy: -175.514 flat angles P-C4'-P energy: -100.246 tors. eta vs tors. theta energy: -226.022 Dist. restrs. and SS energy: -176.400 (S_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: 193 Temperature: 1.100000 Total energy: -2677.296176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.296176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.496176 (E_RNA) where: Base-Base interactions energy: -1725.779 where: short stacking energy: -729.799 Base-Backbone interact. energy: -6.354 local terms energy: -781.363020 where: bonds (distance) C4'-P energy: -142.220 bonds (distance) P-C4' energy: -148.769 flat angles C4'-P-C4' energy: -169.242 flat angles P-C4'-P energy: -110.738 tors. eta vs tors. theta energy: -210.394 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2494.623140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.623140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.423140 (E_RNA) where: Base-Base interactions energy: -1637.788 where: short stacking energy: -675.161 Base-Backbone interact. energy: -4.157 local terms energy: -701.478466 where: bonds (distance) C4'-P energy: -123.505 bonds (distance) P-C4' energy: -154.733 flat angles C4'-P-C4' energy: -155.632 flat angles P-C4'-P energy: -100.468 tors. eta vs tors. theta energy: -167.140 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2209.042527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.042527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.642527 (E_RNA) where: Base-Base interactions energy: -1364.419 where: short stacking energy: -561.731 Base-Backbone interact. energy: -1.784 local terms energy: -657.440052 where: bonds (distance) C4'-P energy: -127.421 bonds (distance) P-C4' energy: -143.812 flat angles C4'-P-C4' energy: -145.204 flat angles P-C4'-P energy: -116.042 tors. eta vs tors. theta energy: -124.962 Dist. restrs. and SS energy: -185.400 (S_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: 193 Temperature: 1.250000 Total energy: -2057.976934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.976934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.776934 (E_RNA) where: Base-Base interactions energy: -1228.011 where: short stacking energy: -549.898 Base-Backbone interact. energy: 2.826 local terms energy: -645.591648 where: bonds (distance) C4'-P energy: -126.437 bonds (distance) P-C4' energy: -144.198 flat angles C4'-P-C4' energy: -159.219 flat angles P-C4'-P energy: -90.880 tors. eta vs tors. theta energy: -124.859 Dist. restrs. and SS energy: -187.200 (S_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: 193 Temperature: 1.300000 Total energy: -1666.021352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.021352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1513.021352 (E_RNA) where: Base-Base interactions energy: -968.291 where: short stacking energy: -444.286 Base-Backbone interact. energy: 5.428 local terms energy: -550.157496 where: bonds (distance) C4'-P energy: -139.343 bonds (distance) P-C4' energy: -126.646 flat angles C4'-P-C4' energy: -139.752 flat angles P-C4'-P energy: -66.601 tors. eta vs tors. theta energy: -77.815 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1447.789468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.789468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.189468 (E_RNA) where: Base-Base interactions energy: -764.272 where: short stacking energy: -366.232 Base-Backbone interact. energy: -1.977 local terms energy: -497.940427 where: bonds (distance) C4'-P energy: -117.196 bonds (distance) P-C4' energy: -136.075 flat angles C4'-P-C4' energy: -121.013 flat angles P-C4'-P energy: -64.053 tors. eta vs tors. theta energy: -59.603 Dist. restrs. and SS energy: -183.600 (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: 194 Temperature: 0.900000 Total energy: -3327.291026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3327.291026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.491026 (E_RNA) where: Base-Base interactions energy: -2214.400 where: short stacking energy: -936.300 Base-Backbone interact. energy: -2.015 local terms energy: -929.076283 where: bonds (distance) C4'-P energy: -172.936 bonds (distance) P-C4' energy: -163.741 flat angles C4'-P-C4' energy: -192.556 flat angles P-C4'-P energy: -124.452 tors. eta vs tors. theta energy: -275.392 Dist. restrs. and SS energy: -181.800 (S_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: 194 Temperature: 0.950000 Total energy: -3142.254199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.254199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.054199 (E_RNA) where: Base-Base interactions energy: -2090.712 where: short stacking energy: -875.951 Base-Backbone interact. energy: -7.875 local terms energy: -874.467283 where: bonds (distance) C4'-P energy: -141.875 bonds (distance) P-C4' energy: -180.193 flat angles C4'-P-C4' energy: -192.526 flat angles P-C4'-P energy: -118.955 tors. eta vs tors. theta energy: -240.917 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -3026.916781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.916781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.516781 (E_RNA) where: Base-Base interactions energy: -1976.249 where: short stacking energy: -817.482 Base-Backbone interact. energy: -3.243 local terms energy: -871.024736 where: bonds (distance) C4'-P energy: -165.394 bonds (distance) P-C4' energy: -176.561 flat angles C4'-P-C4' energy: -187.240 flat angles P-C4'-P energy: -119.277 tors. eta vs tors. theta energy: -222.553 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2926.747118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.747118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.947118 (E_RNA) where: Base-Base interactions energy: -1931.922 where: short stacking energy: -804.622 Base-Backbone interact. energy: -2.873 local terms energy: -819.152069 where: bonds (distance) C4'-P energy: -139.769 bonds (distance) P-C4' energy: -161.436 flat angles C4'-P-C4' energy: -188.701 flat angles P-C4'-P energy: -113.823 tors. eta vs tors. theta energy: -215.423 Dist. restrs. and SS energy: -172.800 (S_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: 194 Temperature: 1.100000 Total energy: -2727.681829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.681829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.881829 (E_RNA) where: Base-Base interactions energy: -1772.614 where: short stacking energy: -735.803 Base-Backbone interact. energy: -2.208 local terms energy: -789.060226 where: bonds (distance) C4'-P energy: -139.791 bonds (distance) P-C4' energy: -168.457 flat angles C4'-P-C4' energy: -157.457 flat angles P-C4'-P energy: -114.966 tors. eta vs tors. theta energy: -208.390 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2575.335032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.335032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.335032 (E_RNA) where: Base-Base interactions energy: -1681.538 where: short stacking energy: -703.921 Base-Backbone interact. energy: 4.103 local terms energy: -753.899727 where: bonds (distance) C4'-P energy: -131.144 bonds (distance) P-C4' energy: -174.450 flat angles C4'-P-C4' energy: -156.162 flat angles P-C4'-P energy: -110.546 tors. eta vs tors. theta energy: -181.598 Dist. restrs. and SS energy: -144.000 (S_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: 194 Temperature: 1.200000 Total energy: -2186.668062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.668062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.668062 (E_RNA) where: Base-Base interactions energy: -1334.629 where: short stacking energy: -603.139 Base-Backbone interact. energy: -1.736 local terms energy: -670.303388 where: bonds (distance) C4'-P energy: -146.076 bonds (distance) P-C4' energy: -145.083 flat angles C4'-P-C4' energy: -159.139 flat angles P-C4'-P energy: -96.896 tors. eta vs tors. theta energy: -123.109 Dist. restrs. and SS energy: -180.000 (S_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: 194 Temperature: 1.250000 Total energy: -1964.149045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.149045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.549045 (E_RNA) where: Base-Base interactions energy: -1206.773 where: short stacking energy: -534.651 Base-Backbone interact. energy: 2.051 local terms energy: -575.826655 where: bonds (distance) C4'-P energy: -115.410 bonds (distance) P-C4' energy: -148.421 flat angles C4'-P-C4' energy: -146.507 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -100.093 Dist. restrs. and SS energy: -183.600 (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: 194 Temperature: 1.300000 Total energy: -1672.461712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.461712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.661712 (E_RNA) where: Base-Base interactions energy: -950.038 where: short stacking energy: -437.994 Base-Backbone interact. energy: 1.876 local terms energy: -569.500166 where: bonds (distance) C4'-P energy: -119.082 bonds (distance) P-C4' energy: -146.652 flat angles C4'-P-C4' energy: -144.313 flat angles P-C4'-P energy: -78.403 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: -154.800 (S_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: 194 Temperature: 1.350000 Total energy: -1467.926566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.926566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.326566 (E_RNA) where: Base-Base interactions energy: -783.271 where: short stacking energy: -343.505 Base-Backbone interact. energy: 6.464 local terms energy: -507.519017 where: bonds (distance) C4'-P energy: -122.473 bonds (distance) P-C4' energy: -131.490 flat angles C4'-P-C4' energy: -123.361 flat angles P-C4'-P energy: -78.518 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: -183.600 (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: 195 Temperature: 0.900000 Total energy: -3305.153458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.153458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.353458 (E_RNA) where: Base-Base interactions energy: -2180.194 where: short stacking energy: -927.973 Base-Backbone interact. energy: -2.636 local terms energy: -940.523386 where: bonds (distance) C4'-P energy: -159.053 bonds (distance) P-C4' energy: -172.918 flat angles C4'-P-C4' energy: -208.801 flat angles P-C4'-P energy: -127.136 tors. eta vs tors. theta energy: -272.615 Dist. restrs. and SS energy: -181.800 (S_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: 195 Temperature: 0.950000 Total energy: -3147.243402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.243402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.043402 (E_RNA) where: Base-Base interactions energy: -2141.776 where: short stacking energy: -887.384 Base-Backbone interact. energy: -3.395 local terms energy: -832.873307 where: bonds (distance) C4'-P energy: -147.376 bonds (distance) P-C4' energy: -146.834 flat angles C4'-P-C4' energy: -181.693 flat angles P-C4'-P energy: -121.209 tors. eta vs tors. theta energy: -235.761 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -3043.120776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.120776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.920776 (E_RNA) where: Base-Base interactions energy: -2019.308 where: short stacking energy: -878.456 Base-Backbone interact. energy: -5.215 local terms energy: -840.398091 where: bonds (distance) C4'-P energy: -161.199 bonds (distance) P-C4' energy: -153.333 flat angles C4'-P-C4' energy: -164.544 flat angles P-C4'-P energy: -123.436 tors. eta vs tors. theta energy: -237.886 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2925.265230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.065230 (E_RNA) where: Base-Base interactions energy: -1912.911 where: short stacking energy: -807.968 Base-Backbone interact. energy: -2.316 local terms energy: -831.838582 where: bonds (distance) C4'-P energy: -166.313 bonds (distance) P-C4' energy: -146.852 flat angles C4'-P-C4' energy: -169.974 flat angles P-C4'-P energy: -118.699 tors. eta vs tors. theta energy: -230.001 Dist. restrs. and SS energy: -178.200 (S_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: 195 Temperature: 1.100000 Total energy: -2647.491390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.491390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.691390 (E_RNA) where: Base-Base interactions energy: -1703.753 where: short stacking energy: -731.226 Base-Backbone interact. energy: -0.311 local terms energy: -779.626998 where: bonds (distance) C4'-P energy: -150.622 bonds (distance) P-C4' energy: -148.137 flat angles C4'-P-C4' energy: -173.993 flat angles P-C4'-P energy: -114.300 tors. eta vs tors. theta energy: -192.574 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2561.685973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.085973 (E_RNA) where: Base-Base interactions energy: -1671.559 where: short stacking energy: -709.657 Base-Backbone interact. energy: 1.128 local terms energy: -752.654883 where: bonds (distance) C4'-P energy: -151.503 bonds (distance) P-C4' energy: -143.031 flat angles C4'-P-C4' energy: -176.318 flat angles P-C4'-P energy: -92.814 tors. eta vs tors. theta energy: -188.989 Dist. restrs. and SS energy: -138.600 (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: 195 Temperature: 1.200000 Total energy: -2082.929661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.929661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.329661 (E_RNA) where: Base-Base interactions energy: -1271.449 where: short stacking energy: -584.351 Base-Backbone interact. energy: 4.393 local terms energy: -632.273585 where: bonds (distance) C4'-P energy: -107.250 bonds (distance) P-C4' energy: -143.466 flat angles C4'-P-C4' energy: -146.844 flat angles P-C4'-P energy: -106.719 tors. eta vs tors. theta energy: -127.996 Dist. restrs. and SS energy: -183.600 (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: 195 Temperature: 1.250000 Total energy: -1956.129097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.129097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.329097 (E_RNA) where: Base-Base interactions energy: -1176.667 where: short stacking energy: -514.888 Base-Backbone interact. energy: -2.435 local terms energy: -595.226987 where: bonds (distance) C4'-P energy: -127.879 bonds (distance) P-C4' energy: -133.964 flat angles C4'-P-C4' energy: -149.618 flat angles P-C4'-P energy: -90.229 tors. eta vs tors. theta energy: -93.538 Dist. restrs. and SS energy: -181.800 (S_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: -1665.063670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.063670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.063670 (E_RNA) where: Base-Base interactions energy: -970.300 where: short stacking energy: -451.214 Base-Backbone interact. energy: -1.362 local terms energy: -531.402223 where: bonds (distance) C4'-P energy: -125.518 bonds (distance) P-C4' energy: -139.273 flat angles C4'-P-C4' energy: -97.123 flat angles P-C4'-P energy: -86.890 tors. eta vs tors. theta energy: -82.599 Dist. restrs. and SS energy: -162.000 (S_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: 195 Temperature: 1.350000 Total energy: -1505.321103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.321103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.121103 (E_RNA) where: Base-Base interactions energy: -824.822 where: short stacking energy: -366.380 Base-Backbone interact. energy: -2.018 local terms energy: -500.280528 where: bonds (distance) C4'-P energy: -128.920 bonds (distance) P-C4' energy: -140.802 flat angles C4'-P-C4' energy: -124.758 flat angles P-C4'-P energy: -58.709 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -3309.189607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.189607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.589607 (E_RNA) where: Base-Base interactions energy: -2182.015 where: short stacking energy: -929.672 Base-Backbone interact. energy: -4.243 local terms energy: -939.331315 where: bonds (distance) C4'-P energy: -161.109 bonds (distance) P-C4' energy: -170.749 flat angles C4'-P-C4' energy: -195.357 flat angles P-C4'-P energy: -137.927 tors. eta vs tors. theta energy: -274.189 Dist. restrs. and SS energy: -183.600 (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: 196 Temperature: 0.950000 Total energy: -3162.440969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3162.440969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.640969 (E_RNA) where: Base-Base interactions energy: -2103.332 where: short stacking energy: -896.344 Base-Backbone interact. energy: -0.708 local terms energy: -885.600874 where: bonds (distance) C4'-P energy: -146.180 bonds (distance) P-C4' energy: -170.530 flat angles C4'-P-C4' energy: -194.373 flat angles P-C4'-P energy: -125.641 tors. eta vs tors. theta energy: -248.877 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -3047.368473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.368473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.568473 (E_RNA) where: Base-Base interactions energy: -2026.905 where: short stacking energy: -834.501 Base-Backbone interact. energy: -4.153 local terms energy: -843.510335 where: bonds (distance) C4'-P energy: -159.536 bonds (distance) P-C4' energy: -158.694 flat angles C4'-P-C4' energy: -174.057 flat angles P-C4'-P energy: -112.071 tors. eta vs tors. theta energy: -239.152 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2902.860974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.860974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.060974 (E_RNA) where: Base-Base interactions energy: -1937.063 where: short stacking energy: -841.066 Base-Backbone interact. energy: -1.535 local terms energy: -791.463173 where: bonds (distance) C4'-P energy: -142.090 bonds (distance) P-C4' energy: -143.135 flat angles C4'-P-C4' energy: -174.760 flat angles P-C4'-P energy: -105.892 tors. eta vs tors. theta energy: -225.586 Dist. restrs. and SS energy: -172.800 (S_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: 196 Temperature: 1.100000 Total energy: -2642.980736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.980736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.180736 (E_RNA) where: Base-Base interactions energy: -1726.149 where: short stacking energy: -784.513 Base-Backbone interact. energy: -1.926 local terms energy: -751.105100 where: bonds (distance) C4'-P energy: -144.890 bonds (distance) P-C4' energy: -133.658 flat angles C4'-P-C4' energy: -157.186 flat angles P-C4'-P energy: -97.751 tors. eta vs tors. theta energy: -217.621 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2529.216257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.216257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.616257 (E_RNA) where: Base-Base interactions energy: -1670.838 where: short stacking energy: -691.208 Base-Backbone interact. energy: -2.919 local terms energy: -707.859148 where: bonds (distance) C4'-P energy: -144.389 bonds (distance) P-C4' energy: -134.046 flat angles C4'-P-C4' energy: -145.051 flat angles P-C4'-P energy: -110.452 tors. eta vs tors. theta energy: -173.920 Dist. restrs. and SS energy: -147.600 (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: 196 Temperature: 1.200000 Total energy: -2156.309068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.309068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.309068 (E_RNA) where: Base-Base interactions energy: -1315.654 where: short stacking energy: -568.980 Base-Backbone interact. energy: -3.054 local terms energy: -657.600177 where: bonds (distance) C4'-P energy: -148.490 bonds (distance) P-C4' energy: -129.425 flat angles C4'-P-C4' energy: -146.051 flat angles P-C4'-P energy: -105.417 tors. eta vs tors. theta energy: -128.218 Dist. restrs. and SS energy: -180.000 (S_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: 196 Temperature: 1.250000 Total energy: -2004.962581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.962581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.162581 (E_RNA) where: Base-Base interactions energy: -1241.856 where: short stacking energy: -549.621 Base-Backbone interact. energy: 3.230 local terms energy: -584.536467 where: bonds (distance) C4'-P energy: -120.014 bonds (distance) P-C4' energy: -141.043 flat angles C4'-P-C4' energy: -135.768 flat angles P-C4'-P energy: -84.803 tors. eta vs tors. theta energy: -102.909 Dist. restrs. and SS energy: -181.800 (S_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: 196 Temperature: 1.300000 Total energy: -1745.910045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.910045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.310045 (E_RNA) where: Base-Base interactions energy: -1021.609 where: short stacking energy: -485.162 Base-Backbone interact. energy: 6.525 local terms energy: -565.226017 where: bonds (distance) C4'-P energy: -129.845 bonds (distance) P-C4' energy: -123.995 flat angles C4'-P-C4' energy: -140.987 flat angles P-C4'-P energy: -74.513 tors. eta vs tors. theta energy: -95.886 Dist. restrs. and SS energy: -165.600 (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: 196 Temperature: 1.350000 Total energy: -1425.695807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.695807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.095807 (E_RNA) where: Base-Base interactions energy: -787.577 where: short stacking energy: -358.483 Base-Backbone interact. energy: 7.471 local terms energy: -461.990339 where: bonds (distance) C4'-P energy: -118.862 bonds (distance) P-C4' energy: -132.313 flat angles C4'-P-C4' energy: -88.523 flat angles P-C4'-P energy: -81.660 tors. eta vs tors. theta energy: -40.633 Dist. restrs. and SS energy: -183.600 (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: 197 Temperature: 0.900000 Total energy: -3297.610602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3297.610602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.210602 (E_RNA) where: Base-Base interactions energy: -2183.132 where: short stacking energy: -931.120 Base-Backbone interact. energy: -4.064 local terms energy: -925.014309 where: bonds (distance) C4'-P energy: -153.600 bonds (distance) P-C4' energy: -173.582 flat angles C4'-P-C4' energy: -200.156 flat angles P-C4'-P energy: -130.009 tors. eta vs tors. theta energy: -267.668 Dist. restrs. and SS energy: -185.400 (S_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: 197 Temperature: 0.950000 Total energy: -3145.637927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3145.637927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.837927 (E_RNA) where: Base-Base interactions energy: -2096.697 where: short stacking energy: -893.338 Base-Backbone interact. energy: 1.188 local terms energy: -877.328869 where: bonds (distance) C4'-P energy: -167.644 bonds (distance) P-C4' energy: -157.202 flat angles C4'-P-C4' energy: -184.789 flat angles P-C4'-P energy: -115.904 tors. eta vs tors. theta energy: -251.790 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -3046.931744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.931744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.931744 (E_RNA) where: Base-Base interactions energy: -2040.208 where: short stacking energy: -855.970 Base-Backbone interact. energy: -5.597 local terms energy: -830.126083 where: bonds (distance) C4'-P energy: -148.726 bonds (distance) P-C4' energy: -151.783 flat angles C4'-P-C4' energy: -172.921 flat angles P-C4'-P energy: -119.984 tors. eta vs tors. theta energy: -236.712 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2868.767057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2868.767057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.567057 (E_RNA) where: Base-Base interactions energy: -1879.335 where: short stacking energy: -764.674 Base-Backbone interact. energy: -4.208 local terms energy: -807.023776 where: bonds (distance) C4'-P energy: -150.685 bonds (distance) P-C4' energy: -143.663 flat angles C4'-P-C4' energy: -173.702 flat angles P-C4'-P energy: -114.635 tors. eta vs tors. theta energy: -224.339 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2709.998246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.998246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.598246 (E_RNA) where: Base-Base interactions energy: -1749.065 where: short stacking energy: -773.747 Base-Backbone interact. energy: -5.828 local terms energy: -796.705313 where: bonds (distance) C4'-P energy: -124.327 bonds (distance) P-C4' energy: -165.174 flat angles C4'-P-C4' energy: -177.051 flat angles P-C4'-P energy: -122.755 tors. eta vs tors. theta energy: -207.398 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2402.783243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.783243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.583243 (E_RNA) where: Base-Base interactions energy: -1517.038 where: short stacking energy: -657.928 Base-Backbone interact. energy: 1.495 local terms energy: -736.040370 where: bonds (distance) C4'-P energy: -147.058 bonds (distance) P-C4' energy: -153.411 flat angles C4'-P-C4' energy: -168.094 flat angles P-C4'-P energy: -107.551 tors. eta vs tors. theta energy: -159.926 Dist. restrs. and SS energy: -151.200 (S_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: 197 Temperature: 1.200000 Total energy: -2238.756579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.756579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.556579 (E_RNA) where: Base-Base interactions energy: -1378.286 where: short stacking energy: -578.194 Base-Backbone interact. energy: 2.871 local terms energy: -676.141709 where: bonds (distance) C4'-P energy: -137.351 bonds (distance) P-C4' energy: -146.367 flat angles C4'-P-C4' energy: -156.830 flat angles P-C4'-P energy: -102.824 tors. eta vs tors. theta energy: -132.770 Dist. restrs. and SS energy: -187.200 (S_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: 197 Temperature: 1.250000 Total energy: -2019.634311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.634311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.834311 (E_RNA) where: Base-Base interactions energy: -1224.401 where: short stacking energy: -554.856 Base-Backbone interact. energy: 0.529 local terms energy: -613.962662 where: bonds (distance) C4'-P energy: -118.583 bonds (distance) P-C4' energy: -143.484 flat angles C4'-P-C4' energy: -143.991 flat angles P-C4'-P energy: -79.580 tors. eta vs tors. theta energy: -128.325 Dist. restrs. and SS energy: -181.800 (S_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: 197 Temperature: 1.300000 Total energy: -1706.788868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.788868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.188868 (E_RNA) where: Base-Base interactions energy: -988.744 where: short stacking energy: -437.677 Base-Backbone interact. energy: 2.718 local terms energy: -546.163160 where: bonds (distance) C4'-P energy: -145.242 bonds (distance) P-C4' energy: -124.154 flat angles C4'-P-C4' energy: -126.176 flat angles P-C4'-P energy: -66.702 tors. eta vs tors. theta energy: -83.890 Dist. restrs. and SS energy: -174.600 (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: 197 Temperature: 1.350000 Total energy: -1437.049796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.049796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.649796 (E_RNA) where: Base-Base interactions energy: -729.580 where: short stacking energy: -354.931 Base-Backbone interact. energy: 0.287 local terms energy: -522.356989 where: bonds (distance) C4'-P energy: -135.470 bonds (distance) P-C4' energy: -160.839 flat angles C4'-P-C4' energy: -128.833 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -3274.538698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3274.538698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.138698 (E_RNA) where: Base-Base interactions energy: -2160.991 where: short stacking energy: -928.184 Base-Backbone interact. energy: -2.705 local terms energy: -925.442876 where: bonds (distance) C4'-P energy: -156.639 bonds (distance) P-C4' energy: -175.482 flat angles C4'-P-C4' energy: -192.780 flat angles P-C4'-P energy: -132.274 tors. eta vs tors. theta energy: -268.267 Dist. restrs. and SS energy: -185.400 (S_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: 198 Temperature: 0.950000 Total energy: -3178.822873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.822873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.822873 (E_RNA) where: Base-Base interactions energy: -2114.238 where: short stacking energy: -892.122 Base-Backbone interact. energy: -3.565 local terms energy: -890.019267 where: bonds (distance) C4'-P energy: -154.250 bonds (distance) P-C4' energy: -153.707 flat angles C4'-P-C4' energy: -198.107 flat angles P-C4'-P energy: -137.806 tors. eta vs tors. theta energy: -246.150 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -3057.144943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.144943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.944943 (E_RNA) where: Base-Base interactions energy: -2036.674 where: short stacking energy: -871.159 Base-Backbone interact. energy: -0.971 local terms energy: -841.299454 where: bonds (distance) C4'-P energy: -143.106 bonds (distance) P-C4' energy: -160.216 flat angles C4'-P-C4' energy: -183.120 flat angles P-C4'-P energy: -112.753 tors. eta vs tors. theta energy: -242.103 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2840.701095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2840.701095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.501095 (E_RNA) where: Base-Base interactions energy: -1889.893 where: short stacking energy: -784.338 Base-Backbone interact. energy: 0.902 local terms energy: -773.510124 where: bonds (distance) C4'-P energy: -143.716 bonds (distance) P-C4' energy: -136.210 flat angles C4'-P-C4' energy: -169.005 flat angles P-C4'-P energy: -124.761 tors. eta vs tors. theta energy: -199.818 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -2678.413910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.413910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.613910 (E_RNA) where: Base-Base interactions energy: -1763.486 where: short stacking energy: -769.154 Base-Backbone interact. energy: -3.132 local terms energy: -747.995941 where: bonds (distance) C4'-P energy: -142.239 bonds (distance) P-C4' energy: -136.470 flat angles C4'-P-C4' energy: -160.318 flat angles P-C4'-P energy: -106.657 tors. eta vs tors. theta energy: -202.312 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2454.244260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.244260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.644260 (E_RNA) where: Base-Base interactions energy: -1579.334 where: short stacking energy: -664.768 Base-Backbone interact. energy: -1.591 local terms energy: -725.719050 where: bonds (distance) C4'-P energy: -137.090 bonds (distance) P-C4' energy: -145.243 flat angles C4'-P-C4' energy: -160.227 flat angles P-C4'-P energy: -107.982 tors. eta vs tors. theta energy: -175.178 Dist. restrs. and SS energy: -147.600 (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: 198 Temperature: 1.200000 Total energy: -2263.121104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.121104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.521104 (E_RNA) where: Base-Base interactions energy: -1422.229 where: short stacking energy: -626.642 Base-Backbone interact. energy: -0.523 local terms energy: -656.769174 where: bonds (distance) C4'-P energy: -138.252 bonds (distance) P-C4' energy: -135.189 flat angles C4'-P-C4' energy: -158.180 flat angles P-C4'-P energy: -77.941 tors. eta vs tors. theta energy: -147.208 Dist. restrs. and SS energy: -183.600 (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: 198 Temperature: 1.250000 Total energy: -1962.770595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.770595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.770595 (E_RNA) where: Base-Base interactions energy: -1147.092 where: short stacking energy: -510.925 Base-Backbone interact. energy: -0.414 local terms energy: -635.264784 where: bonds (distance) C4'-P energy: -137.879 bonds (distance) P-C4' energy: -143.557 flat angles C4'-P-C4' energy: -150.441 flat angles P-C4'-P energy: -89.223 tors. eta vs tors. theta energy: -114.164 Dist. restrs. and SS energy: -180.000 (S_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: -1820.222585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.222585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.222585 (E_RNA) where: Base-Base interactions energy: -1053.078 where: short stacking energy: -480.353 Base-Backbone interact. energy: 0.192 local terms energy: -587.336671 where: bonds (distance) C4'-P energy: -134.827 bonds (distance) P-C4' energy: -138.381 flat angles C4'-P-C4' energy: -130.160 flat angles P-C4'-P energy: -96.388 tors. eta vs tors. theta energy: -87.581 Dist. restrs. and SS energy: -180.000 (S_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: 198 Temperature: 1.350000 Total energy: -1444.529599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.529599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.729599 (E_RNA) where: Base-Base interactions energy: -786.782 where: short stacking energy: -345.178 Base-Backbone interact. energy: -2.033 local terms energy: -473.914397 where: bonds (distance) C4'-P energy: -121.698 bonds (distance) P-C4' energy: -131.917 flat angles C4'-P-C4' energy: -99.622 flat angles P-C4'-P energy: -87.880 tors. eta vs tors. theta energy: -32.798 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -3287.632267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.632267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.432267 (E_RNA) where: Base-Base interactions energy: -2191.711 where: short stacking energy: -925.389 Base-Backbone interact. energy: -4.628 local terms energy: -904.092995 where: bonds (distance) C4'-P energy: -156.426 bonds (distance) P-C4' energy: -164.568 flat angles C4'-P-C4' energy: -192.828 flat angles P-C4'-P energy: -117.957 tors. eta vs tors. theta energy: -272.315 Dist. restrs. and SS energy: -187.200 (S_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: 199 Temperature: 0.950000 Total energy: -3207.774290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.774290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.774290 (E_RNA) where: Base-Base interactions energy: -2140.591 where: short stacking energy: -890.011 Base-Backbone interact. energy: -2.519 local terms energy: -893.664776 where: bonds (distance) C4'-P energy: -166.058 bonds (distance) P-C4' energy: -158.802 flat angles C4'-P-C4' energy: -187.467 flat angles P-C4'-P energy: -119.517 tors. eta vs tors. theta energy: -261.820 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -3096.028923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.028923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.828923 (E_RNA) where: Base-Base interactions energy: -2071.066 where: short stacking energy: -873.176 Base-Backbone interact. energy: -0.762 local terms energy: -846.000939 where: bonds (distance) C4'-P energy: -139.552 bonds (distance) P-C4' energy: -157.770 flat angles C4'-P-C4' energy: -185.532 flat angles P-C4'-P energy: -116.066 tors. eta vs tors. theta energy: -247.081 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -2894.598365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2894.598365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.398365 (E_RNA) where: Base-Base interactions energy: -1887.440 where: short stacking energy: -787.998 Base-Backbone interact. energy: 1.282 local terms energy: -830.239406 where: bonds (distance) C4'-P energy: -152.352 bonds (distance) P-C4' energy: -154.449 flat angles C4'-P-C4' energy: -174.976 flat angles P-C4'-P energy: -124.413 tors. eta vs tors. theta energy: -224.050 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2682.182678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.182678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.982678 (E_RNA) where: Base-Base interactions energy: -1759.999 where: short stacking energy: -772.191 Base-Backbone interact. energy: -6.059 local terms energy: -755.923923 where: bonds (distance) C4'-P energy: -118.130 bonds (distance) P-C4' energy: -162.281 flat angles C4'-P-C4' energy: -172.048 flat angles P-C4'-P energy: -97.638 tors. eta vs tors. theta energy: -205.827 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2492.526244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.526244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.726244 (E_RNA) where: Base-Base interactions energy: -1615.987 where: short stacking energy: -720.639 Base-Backbone interact. energy: -2.480 local terms energy: -728.259546 where: bonds (distance) C4'-P energy: -145.329 bonds (distance) P-C4' energy: -136.353 flat angles C4'-P-C4' energy: -161.193 flat angles P-C4'-P energy: -105.965 tors. eta vs tors. theta energy: -179.420 Dist. restrs. and SS energy: -145.800 (S_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: 199 Temperature: 1.200000 Total energy: -2177.679699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.679699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.079699 (E_RNA) where: Base-Base interactions energy: -1328.052 where: short stacking energy: -573.990 Base-Backbone interact. energy: -2.273 local terms energy: -663.753854 where: bonds (distance) C4'-P energy: -131.851 bonds (distance) P-C4' energy: -151.383 flat angles C4'-P-C4' energy: -139.388 flat angles P-C4'-P energy: -105.622 tors. eta vs tors. theta energy: -135.510 Dist. restrs. and SS energy: -183.600 (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: 199 Temperature: 1.250000 Total energy: -1969.707553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.707553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.307553 (E_RNA) where: Base-Base interactions energy: -1163.936 where: short stacking energy: -501.718 Base-Backbone interact. energy: -0.781 local terms energy: -619.590747 where: bonds (distance) C4'-P energy: -142.675 bonds (distance) P-C4' energy: -144.626 flat angles C4'-P-C4' energy: -142.737 flat angles P-C4'-P energy: -89.594 tors. eta vs tors. theta energy: -99.960 Dist. restrs. and SS energy: -185.400 (S_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: -1812.528638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.528638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.328638 (E_RNA) where: Base-Base interactions energy: -1068.125 where: short stacking energy: -484.554 Base-Backbone interact. energy: -2.730 local terms energy: -563.473729 where: bonds (distance) C4'-P energy: -137.534 bonds (distance) P-C4' energy: -157.134 flat angles C4'-P-C4' energy: -130.332 flat angles P-C4'-P energy: -73.440 tors. eta vs tors. theta energy: -65.034 Dist. restrs. and SS energy: -178.200 (S_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: 199 Temperature: 1.350000 Total energy: -1495.885338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.885338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.085338 (E_RNA) where: Base-Base interactions energy: -802.280 where: short stacking energy: -378.699 Base-Backbone interact. energy: -3.292 local terms energy: -508.513760 where: bonds (distance) C4'-P energy: -134.554 bonds (distance) P-C4' energy: -126.371 flat angles C4'-P-C4' energy: -127.447 flat angles P-C4'-P energy: -82.536 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -3316.447951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.447951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.247951 (E_RNA) where: Base-Base interactions energy: -2211.711 where: short stacking energy: -931.120 Base-Backbone interact. energy: -5.751 local terms energy: -911.785223 where: bonds (distance) C4'-P energy: -159.832 bonds (distance) P-C4' energy: -158.628 flat angles C4'-P-C4' energy: -199.556 flat angles P-C4'-P energy: -129.277 tors. eta vs tors. theta energy: -264.492 Dist. restrs. and SS energy: -187.200 (S_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: 200 Temperature: 0.950000 Total energy: -3189.570860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.570860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.570860 (E_RNA) where: Base-Base interactions energy: -2118.240 where: short stacking energy: -917.492 Base-Backbone interact. energy: -7.109 local terms energy: -893.221758 where: bonds (distance) C4'-P energy: -150.476 bonds (distance) P-C4' energy: -162.654 flat angles C4'-P-C4' energy: -194.218 flat angles P-C4'-P energy: -125.366 tors. eta vs tors. theta energy: -260.508 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -3035.017425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3035.017425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.817425 (E_RNA) where: Base-Base interactions energy: -1999.822 where: short stacking energy: -844.909 Base-Backbone interact. energy: -4.896 local terms energy: -852.098646 where: bonds (distance) C4'-P energy: -160.457 bonds (distance) P-C4' energy: -161.629 flat angles C4'-P-C4' energy: -173.307 flat angles P-C4'-P energy: -119.120 tors. eta vs tors. theta energy: -237.585 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2939.977744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.977744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.977744 (E_RNA) where: Base-Base interactions energy: -1927.046 where: short stacking energy: -774.733 Base-Backbone interact. energy: -1.835 local terms energy: -831.096374 where: bonds (distance) C4'-P energy: -146.724 bonds (distance) P-C4' energy: -170.090 flat angles C4'-P-C4' energy: -180.171 flat angles P-C4'-P energy: -116.762 tors. eta vs tors. theta energy: -217.349 Dist. restrs. and SS energy: -180.000 (S_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: 200 Temperature: 1.100000 Total energy: -2717.507389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.507389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.707389 (E_RNA) where: Base-Base interactions energy: -1792.538 where: short stacking energy: -751.725 Base-Backbone interact. energy: 0.091 local terms energy: -761.259736 where: bonds (distance) C4'-P energy: -139.718 bonds (distance) P-C4' energy: -149.177 flat angles C4'-P-C4' energy: -167.479 flat angles P-C4'-P energy: -101.708 tors. eta vs tors. theta energy: -203.178 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2481.446466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.446466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.046466 (E_RNA) where: Base-Base interactions energy: -1610.981 where: short stacking energy: -684.923 Base-Backbone interact. energy: -4.282 local terms energy: -716.783890 where: bonds (distance) C4'-P energy: -140.027 bonds (distance) P-C4' energy: -138.062 flat angles C4'-P-C4' energy: -169.093 flat angles P-C4'-P energy: -97.856 tors. eta vs tors. theta energy: -171.746 Dist. restrs. and SS energy: -149.400 (S_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: 200 Temperature: 1.200000 Total energy: -2184.034983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.034983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.434983 (E_RNA) where: Base-Base interactions energy: -1329.338 where: short stacking energy: -556.989 Base-Backbone interact. energy: 1.168 local terms energy: -672.264401 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -156.677 flat angles C4'-P-C4' energy: -143.865 flat angles P-C4'-P energy: -96.841 tors. eta vs tors. theta energy: -143.678 Dist. restrs. and SS energy: -183.600 (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: 200 Temperature: 1.250000 Total energy: -2094.124217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.124217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.524217 (E_RNA) where: Base-Base interactions energy: -1302.166 where: short stacking energy: -564.002 Base-Backbone interact. energy: -3.494 local terms energy: -604.863965 where: bonds (distance) C4'-P energy: -116.775 bonds (distance) P-C4' energy: -153.672 flat angles C4'-P-C4' energy: -134.025 flat angles P-C4'-P energy: -91.192 tors. eta vs tors. theta energy: -109.199 Dist. restrs. and SS energy: -183.600 (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: 200 Temperature: 1.300000 Total energy: -1726.734911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.734911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.534911 (E_RNA) where: Base-Base interactions energy: -1007.806 where: short stacking energy: -458.605 Base-Backbone interact. energy: 0.122 local terms energy: -540.850620 where: bonds (distance) C4'-P energy: -113.009 bonds (distance) P-C4' energy: -136.265 flat angles C4'-P-C4' energy: -144.043 flat angles P-C4'-P energy: -62.670 tors. eta vs tors. theta energy: -84.864 Dist. restrs. and SS energy: -178.200 (S_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: 200 Temperature: 1.350000 Total energy: -1419.568975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.568975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.968975 (E_RNA) where: Base-Base interactions energy: -715.827 where: short stacking energy: -359.495 Base-Backbone interact. energy: 1.562 local terms energy: -530.704184 where: bonds (distance) C4'-P energy: -129.569 bonds (distance) P-C4' energy: -148.304 flat angles C4'-P-C4' energy: -131.901 flat angles P-C4'-P energy: -73.862 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: -174.600 (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: 201 Temperature: 0.900000 Total energy: -3293.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3108.542699 (E_RNA) where: Base-Base interactions energy: -2188.441 where: short stacking energy: -919.240 Base-Backbone interact. energy: -1.469 local terms energy: -918.632334 where: bonds (distance) C4'-P energy: -179.530 bonds (distance) P-C4' energy: -148.618 flat angles C4'-P-C4' energy: -199.195 flat angles P-C4'-P energy: -123.648 tors. eta vs tors. theta energy: -267.641 Dist. restrs. and SS energy: -185.400 (S_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: 201 Temperature: 0.950000 Total energy: -3165.454797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.454797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.454797 (E_RNA) where: Base-Base interactions energy: -2120.219 where: short stacking energy: -891.420 Base-Backbone interact. energy: -4.519 local terms energy: -869.716374 where: bonds (distance) C4'-P energy: -152.192 bonds (distance) P-C4' energy: -143.963 flat angles C4'-P-C4' energy: -198.132 flat angles P-C4'-P energy: -122.052 tors. eta vs tors. theta energy: -253.377 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -3047.807106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.807106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.807106 (E_RNA) where: Base-Base interactions energy: -2034.366 where: short stacking energy: -844.668 Base-Backbone interact. energy: -3.543 local terms energy: -829.898097 where: bonds (distance) C4'-P energy: -161.644 bonds (distance) P-C4' energy: -127.083 flat angles C4'-P-C4' energy: -173.881 flat angles P-C4'-P energy: -121.976 tors. eta vs tors. theta energy: -245.315 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2902.513520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.513520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.513520 (E_RNA) where: Base-Base interactions energy: -1915.186 where: short stacking energy: -789.066 Base-Backbone interact. energy: -2.291 local terms energy: -805.036442 where: bonds (distance) C4'-P energy: -136.903 bonds (distance) P-C4' energy: -154.747 flat angles C4'-P-C4' energy: -181.205 flat angles P-C4'-P energy: -112.711 tors. eta vs tors. theta energy: -219.470 Dist. restrs. and SS energy: -180.000 (S_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: 201 Temperature: 1.100000 Total energy: -2720.539800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.539800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.739800 (E_RNA) where: Base-Base interactions energy: -1786.483 where: short stacking energy: -768.495 Base-Backbone interact. energy: -3.850 local terms energy: -766.407622 where: bonds (distance) C4'-P energy: -137.702 bonds (distance) P-C4' energy: -135.312 flat angles C4'-P-C4' energy: -163.972 flat angles P-C4'-P energy: -126.107 tors. eta vs tors. theta energy: -203.315 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2475.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.909893 (E_RNA) where: Base-Base interactions energy: -1604.339 where: short stacking energy: -682.561 Base-Backbone interact. energy: -0.446 local terms energy: -721.124719 where: bonds (distance) C4'-P energy: -129.725 bonds (distance) P-C4' energy: -158.895 flat angles C4'-P-C4' energy: -155.413 flat angles P-C4'-P energy: -91.355 tors. eta vs tors. theta energy: -185.737 Dist. restrs. and SS energy: -149.400 (S_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: 201 Temperature: 1.200000 Total energy: -2167.445045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.645045 (E_RNA) where: Base-Base interactions energy: -1328.050 where: short stacking energy: -592.567 Base-Backbone interact. energy: -4.147 local terms energy: -653.448084 where: bonds (distance) C4'-P energy: -153.716 bonds (distance) P-C4' energy: -125.107 flat angles C4'-P-C4' energy: -151.780 flat angles P-C4'-P energy: -89.583 tors. eta vs tors. theta energy: -133.262 Dist. restrs. and SS energy: -181.800 (S_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: 201 Temperature: 1.250000 Total energy: -2093.172794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.172794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.772794 (E_RNA) where: Base-Base interactions energy: -1260.705 where: short stacking energy: -552.976 Base-Backbone interact. energy: -3.528 local terms energy: -643.540594 where: bonds (distance) C4'-P energy: -135.574 bonds (distance) P-C4' energy: -142.666 flat angles C4'-P-C4' energy: -149.490 flat angles P-C4'-P energy: -96.049 tors. eta vs tors. theta energy: -119.761 Dist. restrs. and SS energy: -185.400 (S_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: 201 Temperature: 1.300000 Total energy: -1732.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.672002 (E_RNA) where: Base-Base interactions energy: -986.532 where: short stacking energy: -453.677 Base-Backbone interact. energy: 0.273 local terms energy: -569.412552 where: bonds (distance) C4'-P energy: -147.232 bonds (distance) P-C4' energy: -123.215 flat angles C4'-P-C4' energy: -141.719 flat angles P-C4'-P energy: -81.732 tors. eta vs tors. theta energy: -75.514 Dist. restrs. and SS energy: -176.400 (S_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: 201 Temperature: 1.350000 Total energy: -1411.646724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1411.646724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1228.046724 (E_RNA) where: Base-Base interactions energy: -716.357 where: short stacking energy: -341.841 Base-Backbone interact. energy: -2.534 local terms energy: -509.155704 where: bonds (distance) C4'-P energy: -135.060 bonds (distance) P-C4' energy: -127.445 flat angles C4'-P-C4' energy: -136.681 flat angles P-C4'-P energy: -82.921 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: -183.600 (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: 202 Temperature: 0.900000 Total energy: -3318.245448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.245448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.045448 (E_RNA) where: Base-Base interactions energy: -2175.419 where: short stacking energy: -914.840 Base-Backbone interact. energy: -4.491 local terms energy: -951.135420 where: bonds (distance) C4'-P energy: -170.048 bonds (distance) P-C4' energy: -184.957 flat angles C4'-P-C4' energy: -199.029 flat angles P-C4'-P energy: -137.725 tors. eta vs tors. theta energy: -259.376 Dist. restrs. and SS energy: -187.200 (S_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: 202 Temperature: 0.950000 Total energy: -3180.826983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.826983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.226983 (E_RNA) where: Base-Base interactions energy: -2107.098 where: short stacking energy: -892.603 Base-Backbone interact. energy: -6.141 local terms energy: -892.988558 where: bonds (distance) C4'-P energy: -154.634 bonds (distance) P-C4' energy: -162.922 flat angles C4'-P-C4' energy: -190.934 flat angles P-C4'-P energy: -122.996 tors. eta vs tors. theta energy: -261.503 Dist. restrs. and SS energy: -174.600 (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: 202 Temperature: 1.000000 Total energy: -3068.665510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.665510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.665510 (E_RNA) where: Base-Base interactions energy: -2044.256 where: short stacking energy: -858.326 Base-Backbone interact. energy: -3.830 local terms energy: -840.580181 where: bonds (distance) C4'-P energy: -137.610 bonds (distance) P-C4' energy: -155.059 flat angles C4'-P-C4' energy: -191.784 flat angles P-C4'-P energy: -130.689 tors. eta vs tors. theta energy: -225.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2904.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2904.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.877163 (E_RNA) where: Base-Base interactions energy: -1899.748 where: short stacking energy: -789.439 Base-Backbone interact. energy: -0.288 local terms energy: -827.840765 where: bonds (distance) C4'-P energy: -153.501 bonds (distance) P-C4' energy: -155.593 flat angles C4'-P-C4' energy: -174.039 flat angles P-C4'-P energy: -122.103 tors. eta vs tors. theta energy: -222.606 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2656.255400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.255400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.255400 (E_RNA) where: Base-Base interactions energy: -1739.971 where: short stacking energy: -746.819 Base-Backbone interact. energy: 1.849 local terms energy: -747.133009 where: bonds (distance) C4'-P energy: -117.771 bonds (distance) P-C4' energy: -154.897 flat angles C4'-P-C4' energy: -162.039 flat angles P-C4'-P energy: -105.582 tors. eta vs tors. theta energy: -206.845 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2494.081722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.081722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.881722 (E_RNA) where: Base-Base interactions energy: -1630.800 where: short stacking energy: -700.203 Base-Backbone interact. energy: -1.175 local terms energy: -710.906638 where: bonds (distance) C4'-P energy: -141.233 bonds (distance) P-C4' energy: -138.125 flat angles C4'-P-C4' energy: -153.140 flat angles P-C4'-P energy: -93.309 tors. eta vs tors. theta energy: -185.099 Dist. restrs. and SS energy: -151.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2169.047752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.047752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.447752 (E_RNA) where: Base-Base interactions energy: -1325.825 where: short stacking energy: -602.775 Base-Backbone interact. energy: -3.710 local terms energy: -655.912977 where: bonds (distance) C4'-P energy: -155.563 bonds (distance) P-C4' energy: -135.399 flat angles C4'-P-C4' energy: -148.661 flat angles P-C4'-P energy: -79.052 tors. eta vs tors. theta energy: -137.238 Dist. restrs. and SS energy: -183.600 (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: 202 Temperature: 1.250000 Total energy: -2001.139395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.139395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.739395 (E_RNA) where: Base-Base interactions energy: -1225.288 where: short stacking energy: -555.074 Base-Backbone interact. energy: -0.899 local terms energy: -589.552248 where: bonds (distance) C4'-P energy: -120.158 bonds (distance) P-C4' energy: -132.590 flat angles C4'-P-C4' energy: -151.559 flat angles P-C4'-P energy: -83.519 tors. eta vs tors. theta energy: -101.727 Dist. restrs. and SS energy: -185.400 (S_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: 202 Temperature: 1.300000 Total energy: -1739.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.774901 (E_RNA) where: Base-Base interactions energy: -992.515 where: short stacking energy: -474.643 Base-Backbone interact. energy: -0.632 local terms energy: -560.627963 where: bonds (distance) C4'-P energy: -126.177 bonds (distance) P-C4' energy: -130.416 flat angles C4'-P-C4' energy: -130.146 flat angles P-C4'-P energy: -93.687 tors. eta vs tors. theta energy: -80.202 Dist. restrs. and SS energy: -185.400 (S_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: 202 Temperature: 1.350000 Total energy: -1404.219878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1404.219878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1222.419878 (E_RNA) where: Base-Base interactions energy: -714.883 where: short stacking energy: -346.286 Base-Backbone interact. energy: 9.611 local terms energy: -517.147848 where: bonds (distance) C4'-P energy: -139.052 bonds (distance) P-C4' energy: -138.562 flat angles C4'-P-C4' energy: -127.705 flat angles P-C4'-P energy: -70.434 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -3296.898368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.898368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.698368 (E_RNA) where: Base-Base interactions energy: -2141.761 where: short stacking energy: -905.953 Base-Backbone interact. energy: -3.065 local terms energy: -964.872306 where: bonds (distance) C4'-P energy: -181.673 bonds (distance) P-C4' energy: -175.565 flat angles C4'-P-C4' energy: -203.077 flat angles P-C4'-P energy: -136.453 tors. eta vs tors. theta energy: -268.105 Dist. restrs. and SS energy: -187.200 (S_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: 203 Temperature: 0.950000 Total energy: -3128.818987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.818987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.618987 (E_RNA) where: Base-Base interactions energy: -2086.310 where: short stacking energy: -872.382 Base-Backbone interact. energy: -5.733 local terms energy: -867.576174 where: bonds (distance) C4'-P energy: -154.200 bonds (distance) P-C4' energy: -172.330 flat angles C4'-P-C4' energy: -195.124 flat angles P-C4'-P energy: -105.970 tors. eta vs tors. theta energy: -239.953 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -3020.008490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.008490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.808490 (E_RNA) where: Base-Base interactions energy: -2004.812 where: short stacking energy: -823.497 Base-Backbone interact. energy: -1.859 local terms energy: -835.137049 where: bonds (distance) C4'-P energy: -158.785 bonds (distance) P-C4' energy: -147.513 flat angles C4'-P-C4' energy: -183.802 flat angles P-C4'-P energy: -121.120 tors. eta vs tors. theta energy: -223.917 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2942.762048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.762048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.562048 (E_RNA) where: Base-Base interactions energy: -1948.013 where: short stacking energy: -817.991 Base-Backbone interact. energy: -0.139 local terms energy: -816.409386 where: bonds (distance) C4'-P energy: -142.549 bonds (distance) P-C4' energy: -148.579 flat angles C4'-P-C4' energy: -173.781 flat angles P-C4'-P energy: -122.585 tors. eta vs tors. theta energy: -228.915 Dist. restrs. and SS energy: -178.200 (S_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: 203 Temperature: 1.100000 Total energy: -2751.324730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.324730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.324730 (E_RNA) where: Base-Base interactions energy: -1778.141 where: short stacking energy: -789.106 Base-Backbone interact. energy: -5.069 local terms energy: -797.114985 where: bonds (distance) C4'-P energy: -138.472 bonds (distance) P-C4' energy: -129.992 flat angles C4'-P-C4' energy: -180.354 flat angles P-C4'-P energy: -125.259 tors. eta vs tors. theta energy: -223.037 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2493.436572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.436572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.436572 (E_RNA) where: Base-Base interactions energy: -1593.722 where: short stacking energy: -681.124 Base-Backbone interact. energy: 0.390 local terms energy: -747.104424 where: bonds (distance) C4'-P energy: -138.515 bonds (distance) P-C4' energy: -159.958 flat angles C4'-P-C4' energy: -169.307 flat angles P-C4'-P energy: -104.823 tors. eta vs tors. theta energy: -174.501 Dist. restrs. and SS energy: -153.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2192.424153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.424153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.824153 (E_RNA) where: Base-Base interactions energy: -1355.878 where: short stacking energy: -592.958 Base-Backbone interact. energy: -5.389 local terms energy: -647.556516 where: bonds (distance) C4'-P energy: -126.507 bonds (distance) P-C4' energy: -158.606 flat angles C4'-P-C4' energy: -153.700 flat angles P-C4'-P energy: -74.638 tors. eta vs tors. theta energy: -134.105 Dist. restrs. and SS energy: -183.600 (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: 203 Temperature: 1.250000 Total energy: -2007.111324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.111324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.511324 (E_RNA) where: Base-Base interactions energy: -1214.165 where: short stacking energy: -538.279 Base-Backbone interact. energy: -4.009 local terms energy: -605.338139 where: bonds (distance) C4'-P energy: -134.105 bonds (distance) P-C4' energy: -134.437 flat angles C4'-P-C4' energy: -146.702 flat angles P-C4'-P energy: -78.629 tors. eta vs tors. theta energy: -111.465 Dist. restrs. and SS energy: -183.600 (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: 203 Temperature: 1.300000 Total energy: -1764.609912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.609912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.209912 (E_RNA) where: Base-Base interactions energy: -1055.609 where: short stacking energy: -444.318 Base-Backbone interact. energy: 4.552 local terms energy: -528.152490 where: bonds (distance) C4'-P energy: -133.214 bonds (distance) P-C4' energy: -132.929 flat angles C4'-P-C4' energy: -133.530 flat angles P-C4'-P energy: -67.072 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: -185.400 (S_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: 203 Temperature: 1.350000 Total energy: -1440.347345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.347345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.747345 (E_RNA) where: Base-Base interactions energy: -783.476 where: short stacking energy: -373.337 Base-Backbone interact. energy: -0.322 local terms energy: -472.949201 where: bonds (distance) C4'-P energy: -125.804 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -103.282 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: -183.600 (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: 204 Temperature: 0.900000 Total energy: -3276.310425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.310425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3092.710425 (E_RNA) where: Base-Base interactions energy: -2191.893 where: short stacking energy: -902.316 Base-Backbone interact. energy: -4.559 local terms energy: -896.258946 where: bonds (distance) C4'-P energy: -166.346 bonds (distance) P-C4' energy: -161.152 flat angles C4'-P-C4' energy: -189.151 flat angles P-C4'-P energy: -115.949 tors. eta vs tors. theta energy: -263.662 Dist. restrs. and SS energy: -183.600 (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: 204 Temperature: 0.950000 Total energy: -3144.137821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.137821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.337821 (E_RNA) where: Base-Base interactions energy: -2100.859 where: short stacking energy: -878.257 Base-Backbone interact. energy: -1.925 local terms energy: -868.553649 where: bonds (distance) C4'-P energy: -146.780 bonds (distance) P-C4' energy: -158.551 flat angles C4'-P-C4' energy: -191.679 flat angles P-C4'-P energy: -112.302 tors. eta vs tors. theta energy: -259.241 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -3051.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.703514 (E_RNA) where: Base-Base interactions energy: -2072.458 where: short stacking energy: -824.891 Base-Backbone interact. energy: -4.803 local terms energy: -799.442465 where: bonds (distance) C4'-P energy: -142.321 bonds (distance) P-C4' energy: -154.071 flat angles C4'-P-C4' energy: -170.013 flat angles P-C4'-P energy: -116.753 tors. eta vs tors. theta energy: -216.284 Dist. restrs. and SS energy: -174.600 (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: 204 Temperature: 1.050000 Total energy: -2898.198786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2898.198786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.798786 (E_RNA) where: Base-Base interactions energy: -1918.767 where: short stacking energy: -775.409 Base-Backbone interact. energy: 3.177 local terms energy: -806.208877 where: bonds (distance) C4'-P energy: -135.169 bonds (distance) P-C4' energy: -150.935 flat angles C4'-P-C4' energy: -175.060 flat angles P-C4'-P energy: -118.964 tors. eta vs tors. theta energy: -226.081 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2697.807368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.807368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.807368 (E_RNA) where: Base-Base interactions energy: -1712.910 where: short stacking energy: -717.659 Base-Backbone interact. energy: -0.525 local terms energy: -813.371606 where: bonds (distance) C4'-P energy: -164.249 bonds (distance) P-C4' energy: -158.846 flat angles C4'-P-C4' energy: -181.385 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -213.880 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2405.702051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.702051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.302051 (E_RNA) where: Base-Base interactions energy: -1550.010 where: short stacking energy: -686.265 Base-Backbone interact. energy: 7.176 local terms energy: -713.467872 where: bonds (distance) C4'-P energy: -140.690 bonds (distance) P-C4' energy: -148.149 flat angles C4'-P-C4' energy: -161.162 flat angles P-C4'-P energy: -93.906 tors. eta vs tors. theta energy: -169.560 Dist. restrs. and SS energy: -149.400 (S_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: 204 Temperature: 1.200000 Total energy: -2163.115268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.115268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.515268 (E_RNA) where: Base-Base interactions energy: -1318.825 where: short stacking energy: -594.478 Base-Backbone interact. energy: 1.067 local terms energy: -661.757498 where: bonds (distance) C4'-P energy: -145.064 bonds (distance) P-C4' energy: -151.578 flat angles C4'-P-C4' energy: -138.833 flat angles P-C4'-P energy: -93.394 tors. eta vs tors. theta energy: -132.889 Dist. restrs. and SS energy: -183.600 (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: 204 Temperature: 1.250000 Total energy: -2099.669636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.669636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.869636 (E_RNA) where: Base-Base interactions energy: -1310.898 where: short stacking energy: -579.981 Base-Backbone interact. energy: -4.750 local terms energy: -602.222174 where: bonds (distance) C4'-P energy: -124.762 bonds (distance) P-C4' energy: -110.475 flat angles C4'-P-C4' energy: -156.041 flat angles P-C4'-P energy: -97.753 tors. eta vs tors. theta energy: -113.192 Dist. restrs. and SS energy: -181.800 (S_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: -1865.152847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.152847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.152847 (E_RNA) where: Base-Base interactions energy: -1111.904 where: short stacking energy: -502.497 Base-Backbone interact. energy: 4.389 local terms energy: -577.638255 where: bonds (distance) C4'-P energy: -129.317 bonds (distance) P-C4' energy: -125.602 flat angles C4'-P-C4' energy: -140.136 flat angles P-C4'-P energy: -81.255 tors. eta vs tors. theta energy: -101.329 Dist. restrs. and SS energy: -180.000 (S_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: 204 Temperature: 1.350000 Total energy: -1427.500453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1427.500453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.500453 (E_RNA) where: Base-Base interactions energy: -794.192 where: short stacking energy: -366.259 Base-Backbone interact. energy: -2.054 local terms energy: -451.254204 where: bonds (distance) C4'-P energy: -102.993 bonds (distance) P-C4' energy: -145.199 flat angles C4'-P-C4' energy: -96.023 flat angles P-C4'-P energy: -63.019 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -3309.743060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.743060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.343060 (E_RNA) where: Base-Base interactions energy: -2182.875 where: short stacking energy: -918.316 Base-Backbone interact. energy: 0.146 local terms energy: -941.613823 where: bonds (distance) C4'-P energy: -167.356 bonds (distance) P-C4' energy: -177.291 flat angles C4'-P-C4' energy: -192.373 flat angles P-C4'-P energy: -135.517 tors. eta vs tors. theta energy: -269.077 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -3172.835677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.835677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.035677 (E_RNA) where: Base-Base interactions energy: -2087.824 where: short stacking energy: -904.502 Base-Backbone interact. energy: -0.572 local terms energy: -911.639386 where: bonds (distance) C4'-P energy: -155.986 bonds (distance) P-C4' energy: -158.883 flat angles C4'-P-C4' energy: -199.737 flat angles P-C4'-P energy: -135.094 tors. eta vs tors. theta energy: -261.940 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -3025.849538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3025.849538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.049538 (E_RNA) where: Base-Base interactions energy: -2019.916 where: short stacking energy: -814.985 Base-Backbone interact. energy: -5.983 local terms energy: -827.150280 where: bonds (distance) C4'-P energy: -165.456 bonds (distance) P-C4' energy: -150.082 flat angles C4'-P-C4' energy: -172.593 flat angles P-C4'-P energy: -113.049 tors. eta vs tors. theta energy: -225.970 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2919.254187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.254187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.254187 (E_RNA) where: Base-Base interactions energy: -1911.608 where: short stacking energy: -782.528 Base-Backbone interact. energy: -1.241 local terms energy: -826.405159 where: bonds (distance) C4'-P energy: -143.221 bonds (distance) P-C4' energy: -158.151 flat angles C4'-P-C4' energy: -179.676 flat angles P-C4'-P energy: -118.013 tors. eta vs tors. theta energy: -227.345 Dist. restrs. and SS energy: -180.000 (S_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: 205 Temperature: 1.100000 Total energy: -2694.535916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.535916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.535916 (E_RNA) where: Base-Base interactions energy: -1765.667 where: short stacking energy: -773.778 Base-Backbone interact. energy: -4.500 local terms energy: -753.368294 where: bonds (distance) C4'-P energy: -130.851 bonds (distance) P-C4' energy: -135.473 flat angles C4'-P-C4' energy: -176.162 flat angles P-C4'-P energy: -100.531 tors. eta vs tors. theta energy: -210.351 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2515.220125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.220125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.620125 (E_RNA) where: Base-Base interactions energy: -1637.072 where: short stacking energy: -692.101 Base-Backbone interact. energy: 0.999 local terms energy: -731.547222 where: bonds (distance) C4'-P energy: -151.178 bonds (distance) P-C4' energy: -152.300 flat angles C4'-P-C4' energy: -137.803 flat angles P-C4'-P energy: -93.685 tors. eta vs tors. theta energy: -196.582 Dist. restrs. and SS energy: -147.600 (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: 205 Temperature: 1.200000 Total energy: -2154.528239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.528239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.328239 (E_RNA) where: Base-Base interactions energy: -1315.498 where: short stacking energy: -601.797 Base-Backbone interact. energy: 0.600 local terms energy: -652.430669 where: bonds (distance) C4'-P energy: -125.341 bonds (distance) P-C4' energy: -141.253 flat angles C4'-P-C4' energy: -152.579 flat angles P-C4'-P energy: -96.195 tors. eta vs tors. theta energy: -137.062 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2085.123798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.123798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.523798 (E_RNA) where: Base-Base interactions energy: -1297.234 where: short stacking energy: -557.778 Base-Backbone interact. energy: 4.797 local terms energy: -609.086874 where: bonds (distance) C4'-P energy: -121.969 bonds (distance) P-C4' energy: -124.726 flat angles C4'-P-C4' energy: -156.452 flat angles P-C4'-P energy: -83.243 tors. eta vs tors. theta energy: -122.696 Dist. restrs. and SS energy: -183.600 (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: 205 Temperature: 1.300000 Total energy: -1815.480682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.480682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.880682 (E_RNA) where: Base-Base interactions energy: -1098.317 where: short stacking energy: -520.451 Base-Backbone interact. energy: -1.970 local terms energy: -540.593186 where: bonds (distance) C4'-P energy: -126.274 bonds (distance) P-C4' energy: -128.443 flat angles C4'-P-C4' energy: -129.947 flat angles P-C4'-P energy: -68.722 tors. eta vs tors. theta energy: -87.208 Dist. restrs. and SS energy: -174.600 (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: 205 Temperature: 1.350000 Total energy: -1450.881086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1270.881086 (E_RNA) where: Base-Base interactions energy: -747.166 where: short stacking energy: -373.530 Base-Backbone interact. energy: 0.025 local terms energy: -523.740564 where: bonds (distance) C4'-P energy: -143.840 bonds (distance) P-C4' energy: -141.938 flat angles C4'-P-C4' energy: -124.717 flat angles P-C4'-P energy: -80.329 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -3290.356511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3290.356511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.156511 (E_RNA) where: Base-Base interactions energy: -2181.011 where: short stacking energy: -915.043 Base-Backbone interact. energy: 1.922 local terms energy: -924.067468 where: bonds (distance) C4'-P energy: -168.910 bonds (distance) P-C4' energy: -154.162 flat angles C4'-P-C4' energy: -198.504 flat angles P-C4'-P energy: -137.267 tors. eta vs tors. theta energy: -265.225 Dist. restrs. and SS energy: -187.200 (S_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: 206 Temperature: 0.950000 Total energy: -3134.782147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.782147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.982147 (E_RNA) where: Base-Base interactions energy: -2065.007 where: short stacking energy: -889.240 Base-Backbone interact. energy: -0.043 local terms energy: -896.932564 where: bonds (distance) C4'-P energy: -161.235 bonds (distance) P-C4' energy: -177.232 flat angles C4'-P-C4' energy: -185.944 flat angles P-C4'-P energy: -118.664 tors. eta vs tors. theta energy: -253.857 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -3037.318378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.318378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.718378 (E_RNA) where: Base-Base interactions energy: -2029.296 where: short stacking energy: -847.967 Base-Backbone interact. energy: 0.319 local terms energy: -833.742283 where: bonds (distance) C4'-P energy: -153.477 bonds (distance) P-C4' energy: -162.795 flat angles C4'-P-C4' energy: -173.216 flat angles P-C4'-P energy: -115.569 tors. eta vs tors. theta energy: -228.685 Dist. restrs. and SS energy: -174.600 (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: 206 Temperature: 1.050000 Total energy: -2941.489650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.489650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.289650 (E_RNA) where: Base-Base interactions energy: -1958.875 where: short stacking energy: -791.205 Base-Backbone interact. energy: -3.435 local terms energy: -800.979367 where: bonds (distance) C4'-P energy: -153.672 bonds (distance) P-C4' energy: -158.292 flat angles C4'-P-C4' energy: -166.940 flat angles P-C4'-P energy: -115.319 tors. eta vs tors. theta energy: -206.757 Dist. restrs. and SS energy: -178.200 (S_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: 206 Temperature: 1.100000 Total energy: -2711.868181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.868181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.668181 (E_RNA) where: Base-Base interactions energy: -1799.203 where: short stacking energy: -767.971 Base-Backbone interact. energy: -4.224 local terms energy: -739.241255 where: bonds (distance) C4'-P energy: -118.659 bonds (distance) P-C4' energy: -139.013 flat angles C4'-P-C4' energy: -157.261 flat angles P-C4'-P energy: -115.550 tors. eta vs tors. theta energy: -208.757 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2534.615501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.615501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.015501 (E_RNA) where: Base-Base interactions energy: -1670.316 where: short stacking energy: -706.483 Base-Backbone interact. energy: -3.169 local terms energy: -713.530289 where: bonds (distance) C4'-P energy: -139.272 bonds (distance) P-C4' energy: -149.846 flat angles C4'-P-C4' energy: -142.958 flat angles P-C4'-P energy: -96.529 tors. eta vs tors. theta energy: -184.925 Dist. restrs. and SS energy: -147.600 (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: 206 Temperature: 1.200000 Total energy: -2149.086566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.086566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.886566 (E_RNA) where: Base-Base interactions energy: -1280.653 where: short stacking energy: -544.092 Base-Backbone interact. energy: -2.234 local terms energy: -687.999424 where: bonds (distance) C4'-P energy: -149.128 bonds (distance) P-C4' energy: -143.399 flat angles C4'-P-C4' energy: -151.281 flat angles P-C4'-P energy: -108.872 tors. eta vs tors. theta energy: -135.318 Dist. restrs. and SS energy: -178.200 (S_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: 206 Temperature: 1.250000 Total energy: -2082.627711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.627711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.827711 (E_RNA) where: Base-Base interactions energy: -1289.337 where: short stacking energy: -558.417 Base-Backbone interact. energy: -0.331 local terms energy: -611.159144 where: bonds (distance) C4'-P energy: -123.768 bonds (distance) P-C4' energy: -144.211 flat angles C4'-P-C4' energy: -149.199 flat angles P-C4'-P energy: -65.831 tors. eta vs tors. theta energy: -128.150 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1777.931691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.931691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.931691 (E_RNA) where: Base-Base interactions energy: -1035.893 where: short stacking energy: -465.221 Base-Backbone interact. energy: 3.915 local terms energy: -565.953609 where: bonds (distance) C4'-P energy: -130.122 bonds (distance) P-C4' energy: -133.600 flat angles C4'-P-C4' energy: -128.556 flat angles P-C4'-P energy: -94.023 tors. eta vs tors. theta energy: -79.652 Dist. restrs. and SS energy: -180.000 (S_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: 206 Temperature: 1.350000 Total energy: -1541.562307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.562307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1359.762307 (E_RNA) where: Base-Base interactions energy: -834.438 where: short stacking energy: -377.560 Base-Backbone interact. energy: 5.550 local terms energy: -530.874068 where: bonds (distance) C4'-P energy: -107.258 bonds (distance) P-C4' energy: -140.526 flat angles C4'-P-C4' energy: -142.543 flat angles P-C4'-P energy: -69.008 tors. eta vs tors. theta energy: -71.539 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -3319.546702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.546702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.346702 (E_RNA) where: Base-Base interactions energy: -2196.440 where: short stacking energy: -929.216 Base-Backbone interact. energy: -4.766 local terms energy: -931.140369 where: bonds (distance) C4'-P energy: -158.687 bonds (distance) P-C4' energy: -173.332 flat angles C4'-P-C4' energy: -202.498 flat angles P-C4'-P energy: -123.178 tors. eta vs tors. theta energy: -273.446 Dist. restrs. and SS energy: -187.200 (S_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: 207 Temperature: 0.950000 Total energy: -3146.927096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.927096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.127096 (E_RNA) where: Base-Base interactions energy: -2118.615 where: short stacking energy: -884.807 Base-Backbone interact. energy: 0.035 local terms energy: -855.546768 where: bonds (distance) C4'-P energy: -147.916 bonds (distance) P-C4' energy: -168.952 flat angles C4'-P-C4' energy: -174.678 flat angles P-C4'-P energy: -109.192 tors. eta vs tors. theta energy: -254.808 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -3079.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.261548 (E_RNA) where: Base-Base interactions energy: -2046.420 where: short stacking energy: -853.142 Base-Backbone interact. energy: -1.828 local terms energy: -851.013471 where: bonds (distance) C4'-P energy: -152.410 bonds (distance) P-C4' energy: -168.374 flat angles C4'-P-C4' energy: -172.042 flat angles P-C4'-P energy: -124.089 tors. eta vs tors. theta energy: -234.099 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2968.508904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.508904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.108904 (E_RNA) where: Base-Base interactions energy: -1956.294 where: short stacking energy: -806.940 Base-Backbone interact. energy: -5.266 local terms energy: -830.548751 where: bonds (distance) C4'-P energy: -158.855 bonds (distance) P-C4' energy: -149.457 flat angles C4'-P-C4' energy: -187.016 flat angles P-C4'-P energy: -111.805 tors. eta vs tors. theta energy: -223.416 Dist. restrs. and SS energy: -176.400 (S_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: 207 Temperature: 1.100000 Total energy: -2723.043168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.043168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.243168 (E_RNA) where: Base-Base interactions energy: -1762.364 where: short stacking energy: -774.693 Base-Backbone interact. energy: -0.226 local terms energy: -787.653907 where: bonds (distance) C4'-P energy: -155.979 bonds (distance) P-C4' energy: -127.447 flat angles C4'-P-C4' energy: -167.954 flat angles P-C4'-P energy: -115.688 tors. eta vs tors. theta energy: -220.586 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2570.884572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.884572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.284572 (E_RNA) where: Base-Base interactions energy: -1690.303 where: short stacking energy: -727.968 Base-Backbone interact. energy: -1.533 local terms energy: -731.447773 where: bonds (distance) C4'-P energy: -147.810 bonds (distance) P-C4' energy: -148.329 flat angles C4'-P-C4' energy: -149.191 flat angles P-C4'-P energy: -106.239 tors. eta vs tors. theta energy: -179.878 Dist. restrs. and SS energy: -147.600 (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: 207 Temperature: 1.200000 Total energy: -2153.994880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.994880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.394880 (E_RNA) where: Base-Base interactions energy: -1343.286 where: short stacking energy: -583.741 Base-Backbone interact. energy: -0.405 local terms energy: -626.703771 where: bonds (distance) C4'-P energy: -141.981 bonds (distance) P-C4' energy: -135.687 flat angles C4'-P-C4' energy: -144.198 flat angles P-C4'-P energy: -82.915 tors. eta vs tors. theta energy: -121.922 Dist. restrs. and SS energy: -183.600 (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: 207 Temperature: 1.250000 Total energy: -2073.986152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.986152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.786152 (E_RNA) where: Base-Base interactions energy: -1280.335 where: short stacking energy: -567.875 Base-Backbone interact. energy: 2.184 local terms energy: -617.634830 where: bonds (distance) C4'-P energy: -136.032 bonds (distance) P-C4' energy: -116.842 flat angles C4'-P-C4' energy: -157.193 flat angles P-C4'-P energy: -89.934 tors. eta vs tors. theta energy: -117.634 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1722.747827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.747827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.147827 (E_RNA) where: Base-Base interactions energy: -1001.062 where: short stacking energy: -456.607 Base-Backbone interact. energy: 1.988 local terms energy: -540.074357 where: bonds (distance) C4'-P energy: -131.068 bonds (distance) P-C4' energy: -126.789 flat angles C4'-P-C4' energy: -132.240 flat angles P-C4'-P energy: -75.854 tors. eta vs tors. theta energy: -74.123 Dist. restrs. and SS energy: -183.600 (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: 207 Temperature: 1.350000 Total energy: -1447.504899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.504899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.104899 (E_RNA) where: Base-Base interactions energy: -762.433 where: short stacking energy: -377.405 Base-Backbone interact. energy: 4.606 local terms energy: -504.278329 where: bonds (distance) C4'-P energy: -125.219 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -125.189 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -3296.432632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.432632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.232632 (E_RNA) where: Base-Base interactions energy: -2175.611 where: short stacking energy: -923.756 Base-Backbone interact. energy: -5.631 local terms energy: -927.990847 where: bonds (distance) C4'-P energy: -161.034 bonds (distance) P-C4' energy: -176.290 flat angles C4'-P-C4' energy: -196.925 flat angles P-C4'-P energy: -118.100 tors. eta vs tors. theta energy: -275.643 Dist. restrs. and SS energy: -187.200 (S_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: 208 Temperature: 0.950000 Total energy: -3139.608120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.608120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.208120 (E_RNA) where: Base-Base interactions energy: -2105.011 where: short stacking energy: -896.118 Base-Backbone interact. energy: -1.394 local terms energy: -865.802270 where: bonds (distance) C4'-P energy: -143.531 bonds (distance) P-C4' energy: -159.233 flat angles C4'-P-C4' energy: -185.553 flat angles P-C4'-P energy: -125.816 tors. eta vs tors. theta energy: -251.669 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -3052.309001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.309001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.709001 (E_RNA) where: Base-Base interactions energy: -2039.863 where: short stacking energy: -876.512 Base-Backbone interact. energy: -2.126 local terms energy: -835.719337 where: bonds (distance) C4'-P energy: -145.557 bonds (distance) P-C4' energy: -153.122 flat angles C4'-P-C4' energy: -189.328 flat angles P-C4'-P energy: -109.671 tors. eta vs tors. theta energy: -238.042 Dist. restrs. and SS energy: -174.600 (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: 208 Temperature: 1.050000 Total energy: -2928.782811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.782811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.182811 (E_RNA) where: Base-Base interactions energy: -1945.895 where: short stacking energy: -805.884 Base-Backbone interact. energy: -2.740 local terms energy: -805.547945 where: bonds (distance) C4'-P energy: -137.748 bonds (distance) P-C4' energy: -150.624 flat angles C4'-P-C4' energy: -173.069 flat angles P-C4'-P energy: -117.596 tors. eta vs tors. theta energy: -226.511 Dist. restrs. and SS energy: -174.600 (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: 208 Temperature: 1.100000 Total energy: -2748.562788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.562788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.562788 (E_RNA) where: Base-Base interactions energy: -1774.133 where: short stacking energy: -781.995 Base-Backbone interact. energy: 1.693 local terms energy: -805.122268 where: bonds (distance) C4'-P energy: -133.937 bonds (distance) P-C4' energy: -156.777 flat angles C4'-P-C4' energy: -172.833 flat angles P-C4'-P energy: -120.873 tors. eta vs tors. theta energy: -220.703 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2489.442415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.442415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.042415 (E_RNA) where: Base-Base interactions energy: -1599.322 where: short stacking energy: -693.789 Base-Backbone interact. energy: 0.641 local terms energy: -741.361615 where: bonds (distance) C4'-P energy: -140.151 bonds (distance) P-C4' energy: -168.825 flat angles C4'-P-C4' energy: -162.834 flat angles P-C4'-P energy: -90.633 tors. eta vs tors. theta energy: -178.918 Dist. restrs. and SS energy: -149.400 (S_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: 208 Temperature: 1.200000 Total energy: -2228.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.711911 (E_RNA) where: Base-Base interactions energy: -1406.296 where: short stacking energy: -613.874 Base-Backbone interact. energy: -2.941 local terms energy: -635.475433 where: bonds (distance) C4'-P energy: -135.279 bonds (distance) P-C4' energy: -132.585 flat angles C4'-P-C4' energy: -144.017 flat angles P-C4'-P energy: -94.815 tors. eta vs tors. theta energy: -128.778 Dist. restrs. and SS energy: -183.600 (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: 208 Temperature: 1.250000 Total energy: -2149.224201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.224201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.424201 (E_RNA) where: Base-Base interactions energy: -1294.414 where: short stacking energy: -565.682 Base-Backbone interact. energy: -0.373 local terms energy: -672.636879 where: bonds (distance) C4'-P energy: -150.637 bonds (distance) P-C4' energy: -136.425 flat angles C4'-P-C4' energy: -140.068 flat angles P-C4'-P energy: -98.610 tors. eta vs tors. theta energy: -146.897 Dist. restrs. and SS energy: -181.800 (S_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: 208 Temperature: 1.300000 Total energy: -1715.977968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.977968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.577968 (E_RNA) where: Base-Base interactions energy: -980.373 where: short stacking energy: -441.625 Base-Backbone interact. energy: -5.408 local terms energy: -553.797164 where: bonds (distance) C4'-P energy: -136.028 bonds (distance) P-C4' energy: -142.684 flat angles C4'-P-C4' energy: -130.513 flat angles P-C4'-P energy: -79.260 tors. eta vs tors. theta energy: -65.312 Dist. restrs. and SS energy: -176.400 (S_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: 208 Temperature: 1.350000 Total energy: -1469.172738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.172738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.172738 (E_RNA) where: Base-Base interactions energy: -835.232 where: short stacking energy: -402.785 Base-Backbone interact. energy: 0.356 local terms energy: -454.296814 where: bonds (distance) C4'-P energy: -92.514 bonds (distance) P-C4' energy: -123.123 flat angles C4'-P-C4' energy: -120.552 flat angles P-C4'-P energy: -69.817 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -3306.733633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.733633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.133633 (E_RNA) where: Base-Base interactions energy: -2202.674 where: short stacking energy: -928.328 Base-Backbone interact. energy: -2.598 local terms energy: -917.861742 where: bonds (distance) C4'-P energy: -181.134 bonds (distance) P-C4' energy: -157.801 flat angles C4'-P-C4' energy: -179.634 flat angles P-C4'-P energy: -135.535 tors. eta vs tors. theta energy: -263.757 Dist. restrs. and SS energy: -183.600 (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: 209 Temperature: 0.950000 Total energy: -3166.725835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.725835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.125835 (E_RNA) where: Base-Base interactions energy: -2085.554 where: short stacking energy: -883.539 Base-Backbone interact. energy: -2.974 local terms energy: -903.597169 where: bonds (distance) C4'-P energy: -164.058 bonds (distance) P-C4' energy: -168.098 flat angles C4'-P-C4' energy: -198.906 flat angles P-C4'-P energy: -119.143 tors. eta vs tors. theta energy: -253.393 Dist. restrs. and SS energy: -174.600 (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: 209 Temperature: 1.000000 Total energy: -3066.748376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.748376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.148376 (E_RNA) where: Base-Base interactions energy: -2083.461 where: short stacking energy: -863.579 Base-Backbone interact. energy: 0.435 local terms energy: -809.122654 where: bonds (distance) C4'-P energy: -152.073 bonds (distance) P-C4' energy: -142.775 flat angles C4'-P-C4' energy: -182.442 flat angles P-C4'-P energy: -103.533 tors. eta vs tors. theta energy: -228.301 Dist. restrs. and SS energy: -174.600 (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: 209 Temperature: 1.050000 Total energy: -2958.164287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.164287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.964287 (E_RNA) where: Base-Base interactions energy: -1962.757 where: short stacking energy: -829.814 Base-Backbone interact. energy: -1.072 local terms energy: -825.135689 where: bonds (distance) C4'-P energy: -153.076 bonds (distance) P-C4' energy: -152.643 flat angles C4'-P-C4' energy: -180.360 flat angles P-C4'-P energy: -107.203 tors. eta vs tors. theta energy: -231.853 Dist. restrs. and SS energy: -169.200 (S_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: 209 Temperature: 1.100000 Total energy: -2688.104701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.104701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.304701 (E_RNA) where: Base-Base interactions energy: -1730.633 where: short stacking energy: -743.575 Base-Backbone interact. energy: -3.179 local terms energy: -781.492263 where: bonds (distance) C4'-P energy: -144.861 bonds (distance) P-C4' energy: -149.707 flat angles C4'-P-C4' energy: -176.380 flat angles P-C4'-P energy: -93.619 tors. eta vs tors. theta energy: -216.926 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2490.861129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.861129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.261129 (E_RNA) where: Base-Base interactions energy: -1655.875 where: short stacking energy: -694.279 Base-Backbone interact. energy: 1.552 local terms energy: -688.937583 where: bonds (distance) C4'-P energy: -125.457 bonds (distance) P-C4' energy: -141.800 flat angles C4'-P-C4' energy: -159.967 flat angles P-C4'-P energy: -96.365 tors. eta vs tors. theta energy: -165.349 Dist. restrs. and SS energy: -147.600 (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: 209 Temperature: 1.200000 Total energy: -2157.558558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.558558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.358558 (E_RNA) where: Base-Base interactions energy: -1334.780 where: short stacking energy: -601.469 Base-Backbone interact. energy: 6.126 local terms energy: -641.704462 where: bonds (distance) C4'-P energy: -152.054 bonds (distance) P-C4' energy: -134.554 flat angles C4'-P-C4' energy: -159.373 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -115.706 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2071.065213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.065213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.265213 (E_RNA) where: Base-Base interactions energy: -1229.945 where: short stacking energy: -541.767 Base-Backbone interact. energy: -4.040 local terms energy: -655.280460 where: bonds (distance) C4'-P energy: -134.991 bonds (distance) P-C4' energy: -137.600 flat angles C4'-P-C4' energy: -153.570 flat angles P-C4'-P energy: -110.542 tors. eta vs tors. theta energy: -118.578 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1702.435395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.435395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.235395 (E_RNA) where: Base-Base interactions energy: -958.694 where: short stacking energy: -432.493 Base-Backbone interact. energy: -0.287 local terms energy: -565.254020 where: bonds (distance) C4'-P energy: -143.346 bonds (distance) P-C4' energy: -137.936 flat angles C4'-P-C4' energy: -147.277 flat angles P-C4'-P energy: -73.843 tors. eta vs tors. theta energy: -62.852 Dist. restrs. and SS energy: -178.200 (S_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: 209 Temperature: 1.350000 Total energy: -1461.276078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1461.276078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1275.876078 (E_RNA) where: Base-Base interactions energy: -784.650 where: short stacking energy: -358.571 Base-Backbone interact. energy: -2.403 local terms energy: -488.823846 where: bonds (distance) C4'-P energy: -120.224 bonds (distance) P-C4' energy: -118.099 flat angles C4'-P-C4' energy: -131.711 flat angles P-C4'-P energy: -81.703 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -3294.599339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.599339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3110.999339 (E_RNA) where: Base-Base interactions energy: -2196.767 where: short stacking energy: -933.705 Base-Backbone interact. energy: -5.850 local terms energy: -908.382064 where: bonds (distance) C4'-P energy: -150.128 bonds (distance) P-C4' energy: -160.946 flat angles C4'-P-C4' energy: -188.728 flat angles P-C4'-P energy: -131.621 tors. eta vs tors. theta energy: -276.959 Dist. restrs. and SS energy: -183.600 (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: 210 Temperature: 0.950000 Total energy: -3136.432185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.432185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.832185 (E_RNA) where: Base-Base interactions energy: -2063.556 where: short stacking energy: -874.342 Base-Backbone interact. energy: -4.385 local terms energy: -893.891000 where: bonds (distance) C4'-P energy: -170.874 bonds (distance) P-C4' energy: -164.843 flat angles C4'-P-C4' energy: -190.762 flat angles P-C4'-P energy: -116.710 tors. eta vs tors. theta energy: -250.703 Dist. restrs. and SS energy: -174.600 (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: 210 Temperature: 1.000000 Total energy: -3034.813434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.813434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.813434 (E_RNA) where: Base-Base interactions energy: -2008.811 where: short stacking energy: -825.426 Base-Backbone interact. energy: -2.699 local terms energy: -852.303032 where: bonds (distance) C4'-P energy: -151.245 bonds (distance) P-C4' energy: -160.185 flat angles C4'-P-C4' energy: -189.171 flat angles P-C4'-P energy: -124.018 tors. eta vs tors. theta energy: -227.684 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2951.656734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.656734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.656734 (E_RNA) where: Base-Base interactions energy: -1972.556 where: short stacking energy: -795.624 Base-Backbone interact. energy: -3.318 local terms energy: -795.782677 where: bonds (distance) C4'-P energy: -140.775 bonds (distance) P-C4' energy: -168.220 flat angles C4'-P-C4' energy: -169.847 flat angles P-C4'-P energy: -104.107 tors. eta vs tors. theta energy: -212.834 Dist. restrs. and SS energy: -180.000 (S_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: 210 Temperature: 1.100000 Total energy: -2673.830983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.830983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.830983 (E_RNA) where: Base-Base interactions energy: -1743.649 where: short stacking energy: -721.691 Base-Backbone interact. energy: -7.015 local terms energy: -752.166910 where: bonds (distance) C4'-P energy: -150.721 bonds (distance) P-C4' energy: -151.154 flat angles C4'-P-C4' energy: -158.289 flat angles P-C4'-P energy: -88.114 tors. eta vs tors. theta energy: -203.890 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2508.930984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.930984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.330984 (E_RNA) where: Base-Base interactions energy: -1658.744 where: short stacking energy: -688.714 Base-Backbone interact. energy: -1.709 local terms energy: -691.877228 where: bonds (distance) C4'-P energy: -142.098 bonds (distance) P-C4' energy: -131.235 flat angles C4'-P-C4' energy: -147.955 flat angles P-C4'-P energy: -98.303 tors. eta vs tors. theta energy: -172.287 Dist. restrs. and SS energy: -156.600 (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: 210 Temperature: 1.200000 Total energy: -2184.506519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.506519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.906519 (E_RNA) where: Base-Base interactions energy: -1348.156 where: short stacking energy: -582.416 Base-Backbone interact. energy: 2.064 local terms energy: -654.813918 where: bonds (distance) C4'-P energy: -141.957 bonds (distance) P-C4' energy: -132.745 flat angles C4'-P-C4' energy: -159.846 flat angles P-C4'-P energy: -98.316 tors. eta vs tors. theta energy: -121.950 Dist. restrs. and SS energy: -183.600 (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: 210 Temperature: 1.250000 Total energy: -2129.543764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.543764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.343764 (E_RNA) where: Base-Base interactions energy: -1319.879 where: short stacking energy: -563.018 Base-Backbone interact. energy: 6.925 local terms energy: -629.389901 where: bonds (distance) C4'-P energy: -138.874 bonds (distance) P-C4' energy: -137.042 flat angles C4'-P-C4' energy: -144.539 flat angles P-C4'-P energy: -91.008 tors. eta vs tors. theta energy: -117.927 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1690.703444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.703444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1507.103444 (E_RNA) where: Base-Base interactions energy: -975.014 where: short stacking energy: -435.021 Base-Backbone interact. energy: 6.751 local terms energy: -538.840445 where: bonds (distance) C4'-P energy: -108.979 bonds (distance) P-C4' energy: -143.177 flat angles C4'-P-C4' energy: -141.803 flat angles P-C4'-P energy: -78.153 tors. eta vs tors. theta energy: -66.730 Dist. restrs. and SS energy: -183.600 (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: 210 Temperature: 1.350000 Total energy: -1481.246228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.246228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.046228 (E_RNA) where: Base-Base interactions energy: -835.354 where: short stacking energy: -383.108 Base-Backbone interact. energy: -1.063 local terms energy: -466.629501 where: bonds (distance) C4'-P energy: -133.251 bonds (distance) P-C4' energy: -125.072 flat angles C4'-P-C4' energy: -116.833 flat angles P-C4'-P energy: -66.959 tors. eta vs tors. theta energy: -24.514 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -3299.120855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.120855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.720855 (E_RNA) where: Base-Base interactions energy: -2186.255 where: short stacking energy: -926.103 Base-Backbone interact. energy: -5.238 local terms energy: -922.227643 where: bonds (distance) C4'-P energy: -175.925 bonds (distance) P-C4' energy: -156.639 flat angles C4'-P-C4' energy: -188.742 flat angles P-C4'-P energy: -132.481 tors. eta vs tors. theta energy: -268.440 Dist. restrs. and SS energy: -185.400 (S_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: 211 Temperature: 0.950000 Total energy: -3155.890259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.890259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.890259 (E_RNA) where: Base-Base interactions energy: -2105.666 where: short stacking energy: -893.242 Base-Backbone interact. energy: -3.026 local terms energy: -876.198420 where: bonds (distance) C4'-P energy: -137.858 bonds (distance) P-C4' energy: -164.509 flat angles C4'-P-C4' energy: -180.726 flat angles P-C4'-P energy: -138.009 tors. eta vs tors. theta energy: -255.096 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -3057.998823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.998823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.798823 (E_RNA) where: Base-Base interactions energy: -2040.517 where: short stacking energy: -857.630 Base-Backbone interact. energy: -3.970 local terms energy: -835.311558 where: bonds (distance) C4'-P energy: -139.009 bonds (distance) P-C4' energy: -152.435 flat angles C4'-P-C4' energy: -181.970 flat angles P-C4'-P energy: -126.806 tors. eta vs tors. theta energy: -235.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2990.253333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.253333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.253333 (E_RNA) where: Base-Base interactions energy: -1998.176 where: short stacking energy: -810.737 Base-Backbone interact. energy: 2.502 local terms energy: -814.578779 where: bonds (distance) C4'-P energy: -141.160 bonds (distance) P-C4' energy: -137.527 flat angles C4'-P-C4' energy: -180.110 flat angles P-C4'-P energy: -129.214 tors. eta vs tors. theta energy: -226.569 Dist. restrs. and SS energy: -180.000 (S_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: -2760.660358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.660358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.460358 (E_RNA) where: Base-Base interactions energy: -1835.369 where: short stacking energy: -779.940 Base-Backbone interact. energy: -6.274 local terms energy: -749.817379 where: bonds (distance) C4'-P energy: -135.144 bonds (distance) P-C4' energy: -147.223 flat angles C4'-P-C4' energy: -169.082 flat angles P-C4'-P energy: -95.014 tors. eta vs tors. theta energy: -203.354 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2551.138883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.138883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.738883 (E_RNA) where: Base-Base interactions energy: -1672.222 where: short stacking energy: -707.260 Base-Backbone interact. energy: -3.195 local terms energy: -717.321670 where: bonds (distance) C4'-P energy: -132.531 bonds (distance) P-C4' energy: -129.046 flat angles C4'-P-C4' energy: -165.167 flat angles P-C4'-P energy: -113.311 tors. eta vs tors. theta energy: -177.267 Dist. restrs. and SS energy: -158.400 (S_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: 211 Temperature: 1.200000 Total energy: -2179.245661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.245661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.845661 (E_RNA) where: Base-Base interactions energy: -1338.980 where: short stacking energy: -583.231 Base-Backbone interact. energy: 2.816 local terms energy: -657.680916 where: bonds (distance) C4'-P energy: -126.002 bonds (distance) P-C4' energy: -146.243 flat angles C4'-P-C4' energy: -155.697 flat angles P-C4'-P energy: -103.970 tors. eta vs tors. theta energy: -125.769 Dist. restrs. and SS energy: -185.400 (S_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: 211 Temperature: 1.250000 Total energy: -2106.119636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.119636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.319636 (E_RNA) where: Base-Base interactions energy: -1299.378 where: short stacking energy: -559.046 Base-Backbone interact. energy: 0.373 local terms energy: -625.315415 where: bonds (distance) C4'-P energy: -119.648 bonds (distance) P-C4' energy: -164.265 flat angles C4'-P-C4' energy: -135.191 flat angles P-C4'-P energy: -93.691 tors. eta vs tors. theta energy: -112.520 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1667.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1484.357371 (E_RNA) where: Base-Base interactions energy: -959.331 where: short stacking energy: -414.271 Base-Backbone interact. energy: 6.246 local terms energy: -531.272257 where: bonds (distance) C4'-P energy: -131.403 bonds (distance) P-C4' energy: -127.459 flat angles C4'-P-C4' energy: -132.271 flat angles P-C4'-P energy: -93.202 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: -183.600 (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: 211 Temperature: 1.350000 Total energy: -1510.809163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.809163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.409163 (E_RNA) where: Base-Base interactions energy: -830.156 where: short stacking energy: -386.116 Base-Backbone interact. energy: -1.206 local terms energy: -503.047288 where: bonds (distance) C4'-P energy: -129.648 bonds (distance) P-C4' energy: -134.355 flat angles C4'-P-C4' energy: -114.965 flat angles P-C4'-P energy: -72.308 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -3289.699777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.699777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3102.499777 (E_RNA) where: Base-Base interactions energy: -2193.178 where: short stacking energy: -927.468 Base-Backbone interact. energy: -2.567 local terms energy: -906.754824 where: bonds (distance) C4'-P energy: -162.540 bonds (distance) P-C4' energy: -154.518 flat angles C4'-P-C4' energy: -189.400 flat angles P-C4'-P energy: -125.857 tors. eta vs tors. theta energy: -274.440 Dist. restrs. and SS energy: -187.200 (S_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: 212 Temperature: 0.950000 Total energy: -3151.081365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.081365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.281365 (E_RNA) where: Base-Base interactions energy: -2075.949 where: short stacking energy: -893.771 Base-Backbone interact. energy: -0.167 local terms energy: -902.165574 where: bonds (distance) C4'-P energy: -149.331 bonds (distance) P-C4' energy: -168.542 flat angles C4'-P-C4' energy: -191.244 flat angles P-C4'-P energy: -139.905 tors. eta vs tors. theta energy: -253.144 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -3089.100858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.100858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.100858 (E_RNA) where: Base-Base interactions energy: -2049.196 where: short stacking energy: -870.115 Base-Backbone interact. energy: -0.655 local terms energy: -859.249500 where: bonds (distance) C4'-P energy: -142.765 bonds (distance) P-C4' energy: -162.920 flat angles C4'-P-C4' energy: -184.490 flat angles P-C4'-P energy: -136.574 tors. eta vs tors. theta energy: -232.502 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2969.945102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.945102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.545102 (E_RNA) where: Base-Base interactions energy: -2002.518 where: short stacking energy: -813.802 Base-Backbone interact. energy: 2.513 local terms energy: -793.540487 where: bonds (distance) C4'-P energy: -138.705 bonds (distance) P-C4' energy: -135.442 flat angles C4'-P-C4' energy: -178.663 flat angles P-C4'-P energy: -100.416 tors. eta vs tors. theta energy: -240.315 Dist. restrs. and SS energy: -176.400 (S_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: -2748.949663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.949663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.749663 (E_RNA) where: Base-Base interactions energy: -1766.285 where: short stacking energy: -745.141 Base-Backbone interact. energy: -3.099 local terms energy: -810.366406 where: bonds (distance) C4'-P energy: -135.246 bonds (distance) P-C4' energy: -152.204 flat angles C4'-P-C4' energy: -173.579 flat angles P-C4'-P energy: -120.532 tors. eta vs tors. theta energy: -228.806 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2540.453076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.453076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.053076 (E_RNA) where: Base-Base interactions energy: -1646.949 where: short stacking energy: -698.287 Base-Backbone interact. energy: -2.449 local terms energy: -732.654679 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -149.577 flat angles C4'-P-C4' energy: -170.512 flat angles P-C4'-P energy: -108.441 tors. eta vs tors. theta energy: -176.055 Dist. restrs. and SS energy: -158.400 (S_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: 212 Temperature: 1.200000 Total energy: -2174.218007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.218007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.618007 (E_RNA) where: Base-Base interactions energy: -1334.265 where: short stacking energy: -568.389 Base-Backbone interact. energy: -0.281 local terms energy: -656.071731 where: bonds (distance) C4'-P energy: -132.963 bonds (distance) P-C4' energy: -135.970 flat angles C4'-P-C4' energy: -163.942 flat angles P-C4'-P energy: -101.091 tors. eta vs tors. theta energy: -122.106 Dist. restrs. and SS energy: -183.600 (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: 212 Temperature: 1.250000 Total energy: -2062.458849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.458849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.058849 (E_RNA) where: Base-Base interactions energy: -1232.354 where: short stacking energy: -546.768 Base-Backbone interact. energy: -1.096 local terms energy: -652.608551 where: bonds (distance) C4'-P energy: -128.745 bonds (distance) P-C4' energy: -144.674 flat angles C4'-P-C4' energy: -144.746 flat angles P-C4'-P energy: -113.705 tors. eta vs tors. theta energy: -120.738 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1654.122508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.122508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1466.922508 (E_RNA) where: Base-Base interactions energy: -938.769 where: short stacking energy: -416.532 Base-Backbone interact. energy: 5.292 local terms energy: -533.446020 where: bonds (distance) C4'-P energy: -117.769 bonds (distance) P-C4' energy: -148.952 flat angles C4'-P-C4' energy: -126.685 flat angles P-C4'-P energy: -80.756 tors. eta vs tors. theta energy: -59.285 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1537.299530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.299530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.899530 (E_RNA) where: Base-Base interactions energy: -823.202 where: short stacking energy: -403.042 Base-Backbone interact. energy: 8.317 local terms energy: -537.015196 where: bonds (distance) C4'-P energy: -136.388 bonds (distance) P-C4' energy: -150.611 flat angles C4'-P-C4' energy: -132.585 flat angles P-C4'-P energy: -70.351 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -3307.741993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.741993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.341993 (E_RNA) where: Base-Base interactions energy: -2194.035 where: short stacking energy: -942.531 Base-Backbone interact. energy: -1.184 local terms energy: -927.123244 where: bonds (distance) C4'-P energy: -173.321 bonds (distance) P-C4' energy: -158.066 flat angles C4'-P-C4' energy: -189.060 flat angles P-C4'-P energy: -142.286 tors. eta vs tors. theta energy: -264.391 Dist. restrs. and SS energy: -185.400 (S_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: 213 Temperature: 0.950000 Total energy: -3118.590670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.590670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.790670 (E_RNA) where: Base-Base interactions energy: -2056.603 where: short stacking energy: -881.832 Base-Backbone interact. energy: -0.968 local terms energy: -888.219561 where: bonds (distance) C4'-P energy: -148.453 bonds (distance) P-C4' energy: -159.070 flat angles C4'-P-C4' energy: -192.145 flat angles P-C4'-P energy: -127.768 tors. eta vs tors. theta energy: -260.784 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -3080.852278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.852278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.852278 (E_RNA) where: Base-Base interactions energy: -2082.685 where: short stacking energy: -854.307 Base-Backbone interact. energy: 0.936 local terms energy: -819.103208 where: bonds (distance) C4'-P energy: -142.046 bonds (distance) P-C4' energy: -157.011 flat angles C4'-P-C4' energy: -170.855 flat angles P-C4'-P energy: -124.414 tors. eta vs tors. theta energy: -224.777 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2968.733134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.733134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.533134 (E_RNA) where: Base-Base interactions energy: -1996.586 where: short stacking energy: -811.311 Base-Backbone interact. energy: -2.060 local terms energy: -791.887165 where: bonds (distance) C4'-P energy: -128.440 bonds (distance) P-C4' energy: -152.107 flat angles C4'-P-C4' energy: -176.186 flat angles P-C4'-P energy: -104.881 tors. eta vs tors. theta energy: -230.273 Dist. restrs. and SS energy: -178.200 (S_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: 213 Temperature: 1.100000 Total energy: -2784.743720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.743720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.743720 (E_RNA) where: Base-Base interactions energy: -1800.702 where: short stacking energy: -750.581 Base-Backbone interact. energy: -3.405 local terms energy: -809.637136 where: bonds (distance) C4'-P energy: -143.663 bonds (distance) P-C4' energy: -169.770 flat angles C4'-P-C4' energy: -170.701 flat angles P-C4'-P energy: -113.197 tors. eta vs tors. theta energy: -212.306 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2618.132414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.132414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.532414 (E_RNA) where: Base-Base interactions energy: -1716.320 where: short stacking energy: -734.605 Base-Backbone interact. energy: 0.575 local terms energy: -745.787231 where: bonds (distance) C4'-P energy: -146.508 bonds (distance) P-C4' energy: -148.814 flat angles C4'-P-C4' energy: -164.336 flat angles P-C4'-P energy: -93.476 tors. eta vs tors. theta energy: -192.653 Dist. restrs. and SS energy: -156.600 (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: 213 Temperature: 1.200000 Total energy: -2244.596646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.596646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.396646 (E_RNA) where: Base-Base interactions energy: -1357.303 where: short stacking energy: -620.415 Base-Backbone interact. energy: -4.515 local terms energy: -695.578843 where: bonds (distance) C4'-P energy: -134.563 bonds (distance) P-C4' energy: -162.680 flat angles C4'-P-C4' energy: -152.284 flat angles P-C4'-P energy: -91.679 tors. eta vs tors. theta energy: -154.373 Dist. restrs. and SS energy: -187.200 (S_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: 213 Temperature: 1.250000 Total energy: -2057.667797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.667797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.067797 (E_RNA) where: Base-Base interactions energy: -1274.852 where: short stacking energy: -547.446 Base-Backbone interact. energy: 0.160 local terms energy: -599.375986 where: bonds (distance) C4'-P energy: -110.204 bonds (distance) P-C4' energy: -153.509 flat angles C4'-P-C4' energy: -130.647 flat angles P-C4'-P energy: -97.499 tors. eta vs tors. theta energy: -107.516 Dist. restrs. and SS energy: -183.600 (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: 213 Temperature: 1.300000 Total energy: -1663.570730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.570730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.570730 (E_RNA) where: Base-Base interactions energy: -950.884 where: short stacking energy: -422.427 Base-Backbone interact. energy: -0.103 local terms energy: -532.583209 where: bonds (distance) C4'-P energy: -112.756 bonds (distance) P-C4' energy: -139.141 flat angles C4'-P-C4' energy: -130.274 flat angles P-C4'-P energy: -89.392 tors. eta vs tors. theta energy: -61.020 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1487.262684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.262684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.462684 (E_RNA) where: Base-Base interactions energy: -834.098 where: short stacking energy: -374.362 Base-Backbone interact. energy: 9.823 local terms energy: -481.187697 where: bonds (distance) C4'-P energy: -128.398 bonds (distance) P-C4' energy: -120.278 flat angles C4'-P-C4' energy: -108.179 flat angles P-C4'-P energy: -80.522 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -3378.172417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3378.172417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3190.972417 (E_RNA) where: Base-Base interactions energy: -2221.188 where: short stacking energy: -947.141 Base-Backbone interact. energy: 1.023 local terms energy: -970.807631 where: bonds (distance) C4'-P energy: -176.839 bonds (distance) P-C4' energy: -181.246 flat angles C4'-P-C4' energy: -205.608 flat angles P-C4'-P energy: -138.596 tors. eta vs tors. theta energy: -268.519 Dist. restrs. and SS energy: -187.200 (S_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: 214 Temperature: 0.950000 Total energy: -3133.175611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.175611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.375611 (E_RNA) where: Base-Base interactions energy: -2094.222 where: short stacking energy: -861.275 Base-Backbone interact. energy: -0.518 local terms energy: -865.636197 where: bonds (distance) C4'-P energy: -161.819 bonds (distance) P-C4' energy: -147.593 flat angles C4'-P-C4' energy: -183.158 flat angles P-C4'-P energy: -127.033 tors. eta vs tors. theta energy: -246.032 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -3021.805698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.805698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.005698 (E_RNA) where: Base-Base interactions energy: -2015.213 where: short stacking energy: -845.557 Base-Backbone interact. energy: -2.183 local terms energy: -831.609086 where: bonds (distance) C4'-P energy: -165.326 bonds (distance) P-C4' energy: -149.856 flat angles C4'-P-C4' energy: -187.565 flat angles P-C4'-P energy: -114.928 tors. eta vs tors. theta energy: -213.935 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2980.865432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.865432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.065432 (E_RNA) where: Base-Base interactions energy: -1994.345 where: short stacking energy: -827.061 Base-Backbone interact. energy: 0.134 local terms energy: -813.854238 where: bonds (distance) C4'-P energy: -153.174 bonds (distance) P-C4' energy: -144.702 flat angles C4'-P-C4' energy: -173.169 flat angles P-C4'-P energy: -128.207 tors. eta vs tors. theta energy: -214.603 Dist. restrs. and SS energy: -172.800 (S_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: 214 Temperature: 1.100000 Total energy: -2789.789414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.789414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.789414 (E_RNA) where: Base-Base interactions energy: -1810.211 where: short stacking energy: -783.980 Base-Backbone interact. energy: -2.762 local terms energy: -805.816774 where: bonds (distance) C4'-P energy: -140.617 bonds (distance) P-C4' energy: -138.174 flat angles C4'-P-C4' energy: -190.398 flat angles P-C4'-P energy: -112.895 tors. eta vs tors. theta energy: -223.732 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2530.337994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.337994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.337994 (E_RNA) where: Base-Base interactions energy: -1652.292 where: short stacking energy: -717.377 Base-Backbone interact. energy: -3.237 local terms energy: -721.808155 where: bonds (distance) C4'-P energy: -144.769 bonds (distance) P-C4' energy: -134.211 flat angles C4'-P-C4' energy: -166.941 flat angles P-C4'-P energy: -100.480 tors. eta vs tors. theta energy: -175.408 Dist. restrs. and SS energy: -153.000 (S_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: 214 Temperature: 1.200000 Total energy: -2304.707606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.707606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.307606 (E_RNA) where: Base-Base interactions energy: -1435.502 where: short stacking energy: -624.748 Base-Backbone interact. energy: -0.804 local terms energy: -683.001192 where: bonds (distance) C4'-P energy: -132.244 bonds (distance) P-C4' energy: -125.439 flat angles C4'-P-C4' energy: -171.451 flat angles P-C4'-P energy: -107.411 tors. eta vs tors. theta energy: -146.456 Dist. restrs. and SS energy: -185.400 (S_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: 214 Temperature: 1.250000 Total energy: -2124.706771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.706771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.306771 (E_RNA) where: Base-Base interactions energy: -1304.993 where: short stacking energy: -589.777 Base-Backbone interact. energy: -2.924 local terms energy: -640.390183 where: bonds (distance) C4'-P energy: -122.697 bonds (distance) P-C4' energy: -138.223 flat angles C4'-P-C4' energy: -143.036 flat angles P-C4'-P energy: -91.283 tors. eta vs tors. theta energy: -145.152 Dist. restrs. and SS energy: -176.400 (S_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: 214 Temperature: 1.300000 Total energy: -1641.043286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.043286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1459.243286 (E_RNA) where: Base-Base interactions energy: -967.018 where: short stacking energy: -401.100 Base-Backbone interact. energy: -0.495 local terms energy: -491.729653 where: bonds (distance) C4'-P energy: -123.819 bonds (distance) P-C4' energy: -118.498 flat angles C4'-P-C4' energy: -134.474 flat angles P-C4'-P energy: -77.005 tors. eta vs tors. theta energy: -37.933 Dist. restrs. and SS energy: -181.800 (S_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: 214 Temperature: 1.350000 Total energy: -1520.572807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1520.572807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.972807 (E_RNA) where: Base-Base interactions energy: -803.723 where: short stacking energy: -383.534 Base-Backbone interact. energy: 0.065 local terms energy: -533.314620 where: bonds (distance) C4'-P energy: -147.922 bonds (distance) P-C4' energy: -137.887 flat angles C4'-P-C4' energy: -135.288 flat angles P-C4'-P energy: -77.927 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: -183.600 (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: 215 Temperature: 0.900000 Total energy: -3360.311945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3360.311945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.911945 (E_RNA) where: Base-Base interactions energy: -2234.667 where: short stacking energy: -950.655 Base-Backbone interact. energy: -4.174 local terms energy: -936.071766 where: bonds (distance) C4'-P energy: -158.978 bonds (distance) P-C4' energy: -171.929 flat angles C4'-P-C4' energy: -201.112 flat angles P-C4'-P energy: -133.211 tors. eta vs tors. theta energy: -270.842 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -3072.589240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.589240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.989240 (E_RNA) where: Base-Base interactions energy: -2056.635 where: short stacking energy: -875.806 Base-Backbone interact. energy: -5.106 local terms energy: -836.248064 where: bonds (distance) C4'-P energy: -172.943 bonds (distance) P-C4' energy: -145.714 flat angles C4'-P-C4' energy: -175.219 flat angles P-C4'-P energy: -115.816 tors. eta vs tors. theta energy: -226.557 Dist. restrs. and SS energy: -174.600 (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: 215 Temperature: 1.000000 Total energy: -3089.477597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.477597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.477597 (E_RNA) where: Base-Base interactions energy: -2079.714 where: short stacking energy: -866.840 Base-Backbone interact. energy: -1.393 local terms energy: -837.370480 where: bonds (distance) C4'-P energy: -153.163 bonds (distance) P-C4' energy: -142.307 flat angles C4'-P-C4' energy: -180.601 flat angles P-C4'-P energy: -126.621 tors. eta vs tors. theta energy: -234.678 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2932.166235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.166235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.366235 (E_RNA) where: Base-Base interactions energy: -1955.608 where: short stacking energy: -798.510 Base-Backbone interact. energy: -3.048 local terms energy: -791.710206 where: bonds (distance) C4'-P energy: -150.791 bonds (distance) P-C4' energy: -147.848 flat angles C4'-P-C4' energy: -167.214 flat angles P-C4'-P energy: -114.026 tors. eta vs tors. theta energy: -211.831 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2715.227989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.227989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.227989 (E_RNA) where: Base-Base interactions energy: -1795.691 where: short stacking energy: -761.574 Base-Backbone interact. energy: 9.922 local terms energy: -758.459282 where: bonds (distance) C4'-P energy: -132.434 bonds (distance) P-C4' energy: -141.166 flat angles C4'-P-C4' energy: -176.768 flat angles P-C4'-P energy: -119.231 tors. eta vs tors. theta energy: -188.861 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2532.095443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.095443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.495443 (E_RNA) where: Base-Base interactions energy: -1652.049 where: short stacking energy: -737.215 Base-Backbone interact. energy: -0.857 local terms energy: -722.589561 where: bonds (distance) C4'-P energy: -146.016 bonds (distance) P-C4' energy: -140.058 flat angles C4'-P-C4' energy: -152.777 flat angles P-C4'-P energy: -90.342 tors. eta vs tors. theta energy: -193.396 Dist. restrs. and SS energy: -156.600 (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: 215 Temperature: 1.200000 Total energy: -2379.557814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.557814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.757814 (E_RNA) where: Base-Base interactions energy: -1502.254 where: short stacking energy: -635.306 Base-Backbone interact. energy: -4.299 local terms energy: -691.204292 where: bonds (distance) C4'-P energy: -132.062 bonds (distance) P-C4' energy: -143.671 flat angles C4'-P-C4' energy: -160.872 flat angles P-C4'-P energy: -91.382 tors. eta vs tors. theta energy: -163.218 Dist. restrs. and SS energy: -181.800 (S_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: 215 Temperature: 1.250000 Total energy: -2129.047923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.047923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.247923 (E_RNA) where: Base-Base interactions energy: -1339.120 where: short stacking energy: -580.356 Base-Backbone interact. energy: 4.591 local terms energy: -612.718031 where: bonds (distance) C4'-P energy: -114.402 bonds (distance) P-C4' energy: -138.867 flat angles C4'-P-C4' energy: -153.029 flat angles P-C4'-P energy: -93.979 tors. eta vs tors. theta energy: -112.442 Dist. restrs. and SS energy: -181.800 (S_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: 215 Temperature: 1.300000 Total energy: -1617.948740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.948740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1434.348740 (E_RNA) where: Base-Base interactions energy: -940.044 where: short stacking energy: -419.516 Base-Backbone interact. energy: -0.743 local terms energy: -493.561496 where: bonds (distance) C4'-P energy: -123.388 bonds (distance) P-C4' energy: -132.503 flat angles C4'-P-C4' energy: -127.685 flat angles P-C4'-P energy: -60.223 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: -183.600 (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: 215 Temperature: 1.350000 Total energy: -1494.858000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.858000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1314.858000 (E_RNA) where: Base-Base interactions energy: -834.027 where: short stacking energy: -384.938 Base-Backbone interact. energy: -3.320 local terms energy: -477.510659 where: bonds (distance) C4'-P energy: -110.478 bonds (distance) P-C4' energy: -134.721 flat angles C4'-P-C4' energy: -125.430 flat angles P-C4'-P energy: -78.322 tors. eta vs tors. theta energy: -28.559 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -3315.420053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.420053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3130.020053 (E_RNA) where: Base-Base interactions energy: -2202.544 where: short stacking energy: -936.329 Base-Backbone interact. energy: -1.223 local terms energy: -926.253188 where: bonds (distance) C4'-P energy: -165.799 bonds (distance) P-C4' energy: -178.363 flat angles C4'-P-C4' energy: -189.427 flat angles P-C4'-P energy: -122.696 tors. eta vs tors. theta energy: -269.968 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -3102.838533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.838533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2922.838533 (E_RNA) where: Base-Base interactions energy: -2067.623 where: short stacking energy: -865.484 Base-Backbone interact. energy: -0.205 local terms energy: -855.010421 where: bonds (distance) C4'-P energy: -149.753 bonds (distance) P-C4' energy: -175.420 flat angles C4'-P-C4' energy: -176.090 flat angles P-C4'-P energy: -122.409 tors. eta vs tors. theta energy: -231.337 Dist. restrs. and SS energy: -180.000 (S_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: 216 Temperature: 1.000000 Total energy: -3052.803467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.803467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.803467 (E_RNA) where: Base-Base interactions energy: -2028.189 where: short stacking energy: -831.205 Base-Backbone interact. energy: -5.081 local terms energy: -848.532644 where: bonds (distance) C4'-P energy: -156.513 bonds (distance) P-C4' energy: -152.809 flat angles C4'-P-C4' energy: -178.490 flat angles P-C4'-P energy: -128.848 tors. eta vs tors. theta energy: -231.872 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2964.692470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.692470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.692470 (E_RNA) where: Base-Base interactions energy: -1957.287 where: short stacking energy: -772.881 Base-Backbone interact. energy: -5.224 local terms energy: -822.181675 where: bonds (distance) C4'-P energy: -153.981 bonds (distance) P-C4' energy: -155.162 flat angles C4'-P-C4' energy: -182.439 flat angles P-C4'-P energy: -110.667 tors. eta vs tors. theta energy: -219.932 Dist. restrs. and SS energy: -180.000 (S_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: 216 Temperature: 1.100000 Total energy: -2815.314835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.314835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.514835 (E_RNA) where: Base-Base interactions energy: -1824.136 where: short stacking energy: -754.903 Base-Backbone interact. energy: -1.499 local terms energy: -816.879282 where: bonds (distance) C4'-P energy: -150.421 bonds (distance) P-C4' energy: -164.419 flat angles C4'-P-C4' energy: -171.095 flat angles P-C4'-P energy: -117.383 tors. eta vs tors. theta energy: -213.561 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2543.366171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.366171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.766171 (E_RNA) where: Base-Base interactions energy: -1701.911 where: short stacking energy: -711.830 Base-Backbone interact. energy: -1.749 local terms energy: -692.106316 where: bonds (distance) C4'-P energy: -131.370 bonds (distance) P-C4' energy: -146.595 flat angles C4'-P-C4' energy: -155.188 flat angles P-C4'-P energy: -85.363 tors. eta vs tors. theta energy: -173.591 Dist. restrs. and SS energy: -147.600 (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: 216 Temperature: 1.200000 Total energy: -2373.835679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.835679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.235679 (E_RNA) where: Base-Base interactions energy: -1498.382 where: short stacking energy: -644.640 Base-Backbone interact. energy: -2.297 local terms energy: -689.557144 where: bonds (distance) C4'-P energy: -116.634 bonds (distance) P-C4' energy: -145.993 flat angles C4'-P-C4' energy: -162.547 flat angles P-C4'-P energy: -105.100 tors. eta vs tors. theta energy: -159.284 Dist. restrs. and SS energy: -183.600 (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: 216 Temperature: 1.250000 Total energy: -2174.044602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.044602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.844602 (E_RNA) where: Base-Base interactions energy: -1380.853 where: short stacking energy: -593.904 Base-Backbone interact. energy: -5.109 local terms energy: -600.883299 where: bonds (distance) C4'-P energy: -123.664 bonds (distance) P-C4' energy: -128.671 flat angles C4'-P-C4' energy: -137.618 flat angles P-C4'-P energy: -74.373 tors. eta vs tors. theta energy: -136.558 Dist. restrs. and SS energy: -187.200 (S_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: 216 Temperature: 1.300000 Total energy: -1625.451205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.451205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1447.251205 (E_RNA) where: Base-Base interactions energy: -925.730 where: short stacking energy: -421.557 Base-Backbone interact. energy: -0.424 local terms energy: -521.097105 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -122.154 flat angles C4'-P-C4' energy: -126.052 flat angles P-C4'-P energy: -84.856 tors. eta vs tors. theta energy: -54.094 Dist. restrs. and SS energy: -178.200 (S_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: 216 Temperature: 1.350000 Total energy: -1486.985506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.985506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.585506 (E_RNA) where: Base-Base interactions energy: -823.760 where: short stacking energy: -378.543 Base-Backbone interact. energy: 2.539 local terms energy: -489.364088 where: bonds (distance) C4'-P energy: -110.993 bonds (distance) P-C4' energy: -135.883 flat angles C4'-P-C4' energy: -115.082 flat angles P-C4'-P energy: -84.706 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -3302.078437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.078437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.878437 (E_RNA) where: Base-Base interactions energy: -2191.024 where: short stacking energy: -948.291 Base-Backbone interact. energy: -5.303 local terms energy: -918.551199 where: bonds (distance) C4'-P energy: -154.104 bonds (distance) P-C4' energy: -181.016 flat angles C4'-P-C4' energy: -193.766 flat angles P-C4'-P energy: -117.461 tors. eta vs tors. theta energy: -272.206 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3116.591555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.591555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2936.591555 (E_RNA) where: Base-Base interactions energy: -2082.212 where: short stacking energy: -855.497 Base-Backbone interact. energy: 0.024 local terms energy: -854.403731 where: bonds (distance) C4'-P energy: -143.163 bonds (distance) P-C4' energy: -170.831 flat angles C4'-P-C4' energy: -188.224 flat angles P-C4'-P energy: -120.964 tors. eta vs tors. theta energy: -231.222 Dist. restrs. and SS energy: -180.000 (S_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: 217 Temperature: 1.000000 Total energy: -3079.655412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.655412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.655412 (E_RNA) where: Base-Base interactions energy: -2046.802 where: short stacking energy: -850.838 Base-Backbone interact. energy: -3.878 local terms energy: -857.975998 where: bonds (distance) C4'-P energy: -160.388 bonds (distance) P-C4' energy: -163.435 flat angles C4'-P-C4' energy: -188.444 flat angles P-C4'-P energy: -109.903 tors. eta vs tors. theta energy: -235.806 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2996.812970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.812970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.612970 (E_RNA) where: Base-Base interactions energy: -2003.740 where: short stacking energy: -807.277 Base-Backbone interact. energy: -2.511 local terms energy: -812.362122 where: bonds (distance) C4'-P energy: -150.295 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -185.631 flat angles P-C4'-P energy: -103.045 tors. eta vs tors. theta energy: -225.741 Dist. restrs. and SS energy: -178.200 (S_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: -2722.456674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.456674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.256674 (E_RNA) where: Base-Base interactions energy: -1775.624 where: short stacking energy: -742.194 Base-Backbone interact. energy: -2.665 local terms energy: -783.966981 where: bonds (distance) C4'-P energy: -158.676 bonds (distance) P-C4' energy: -130.606 flat angles C4'-P-C4' energy: -164.797 flat angles P-C4'-P energy: -112.792 tors. eta vs tors. theta energy: -217.096 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2613.945646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.945646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.545646 (E_RNA) where: Base-Base interactions energy: -1696.158 where: short stacking energy: -704.730 Base-Backbone interact. energy: -1.115 local terms energy: -758.272473 where: bonds (distance) C4'-P energy: -170.963 bonds (distance) P-C4' energy: -144.372 flat angles C4'-P-C4' energy: -165.687 flat angles P-C4'-P energy: -91.731 tors. eta vs tors. theta energy: -185.519 Dist. restrs. and SS energy: -158.400 (S_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: 217 Temperature: 1.200000 Total energy: -2308.930401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.930401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.130401 (E_RNA) where: Base-Base interactions energy: -1470.905 where: short stacking energy: -620.774 Base-Backbone interact. energy: -2.506 local terms energy: -653.719204 where: bonds (distance) C4'-P energy: -135.473 bonds (distance) P-C4' energy: -133.993 flat angles C4'-P-C4' energy: -141.587 flat angles P-C4'-P energy: -93.420 tors. eta vs tors. theta energy: -149.246 Dist. restrs. and SS energy: -181.800 (S_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: 217 Temperature: 1.250000 Total energy: -2127.735231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.735231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.335231 (E_RNA) where: Base-Base interactions energy: -1303.701 where: short stacking energy: -569.724 Base-Backbone interact. energy: -2.059 local terms energy: -645.575468 where: bonds (distance) C4'-P energy: -133.344 bonds (distance) P-C4' energy: -157.425 flat angles C4'-P-C4' energy: -150.798 flat angles P-C4'-P energy: -79.299 tors. eta vs tors. theta energy: -124.708 Dist. restrs. and SS energy: -176.400 (S_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: 217 Temperature: 1.300000 Total energy: -1612.623832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.623832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.823832 (E_RNA) where: Base-Base interactions energy: -866.996 where: short stacking energy: -405.303 Base-Backbone interact. energy: 0.302 local terms energy: -564.129831 where: bonds (distance) C4'-P energy: -132.011 bonds (distance) P-C4' energy: -152.513 flat angles C4'-P-C4' energy: -142.443 flat angles P-C4'-P energy: -76.908 tors. eta vs tors. theta energy: -60.255 Dist. restrs. and SS energy: -181.800 (S_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: 217 Temperature: 1.350000 Total energy: -1533.363403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.363403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.563403 (E_RNA) where: Base-Base interactions energy: -855.079 where: short stacking energy: -383.826 Base-Backbone interact. energy: 1.208 local terms energy: -497.692448 where: bonds (distance) C4'-P energy: -135.606 bonds (distance) P-C4' energy: -113.707 flat angles C4'-P-C4' energy: -136.412 flat angles P-C4'-P energy: -67.225 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -3318.320889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.320889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.920889 (E_RNA) where: Base-Base interactions energy: -2185.179 where: short stacking energy: -931.028 Base-Backbone interact. energy: -4.999 local terms energy: -942.742177 where: bonds (distance) C4'-P energy: -164.041 bonds (distance) P-C4' energy: -162.929 flat angles C4'-P-C4' energy: -200.601 flat angles P-C4'-P energy: -138.509 tors. eta vs tors. theta energy: -276.661 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -3123.802629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.602629 (E_RNA) where: Base-Base interactions energy: -2094.634 where: short stacking energy: -862.665 Base-Backbone interact. energy: -3.783 local terms energy: -847.185791 where: bonds (distance) C4'-P energy: -155.229 bonds (distance) P-C4' energy: -148.821 flat angles C4'-P-C4' energy: -192.611 flat angles P-C4'-P energy: -108.650 tors. eta vs tors. theta energy: -241.875 Dist. restrs. and SS energy: -178.200 (S_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: -3058.528215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.528215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.528215 (E_RNA) where: Base-Base interactions energy: -2026.301 where: short stacking energy: -835.053 Base-Backbone interact. energy: -4.135 local terms energy: -857.091505 where: bonds (distance) C4'-P energy: -166.658 bonds (distance) P-C4' energy: -152.240 flat angles C4'-P-C4' energy: -185.165 flat angles P-C4'-P energy: -115.986 tors. eta vs tors. theta energy: -237.043 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2961.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.475699 (E_RNA) where: Base-Base interactions energy: -1936.669 where: short stacking energy: -809.000 Base-Backbone interact. energy: -2.182 local terms energy: -846.624114 where: bonds (distance) C4'-P energy: -142.716 bonds (distance) P-C4' energy: -153.605 flat angles C4'-P-C4' energy: -189.287 flat angles P-C4'-P energy: -130.951 tors. eta vs tors. theta energy: -230.065 Dist. restrs. and SS energy: -176.400 (S_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: 218 Temperature: 1.100000 Total energy: -2732.636969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.636969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.036969 (E_RNA) where: Base-Base interactions energy: -1792.244 where: short stacking energy: -737.443 Base-Backbone interact. energy: -4.249 local terms energy: -770.544307 where: bonds (distance) C4'-P energy: -141.098 bonds (distance) P-C4' energy: -139.754 flat angles C4'-P-C4' energy: -164.422 flat angles P-C4'-P energy: -115.891 tors. eta vs tors. theta energy: -209.378 Dist. restrs. and SS energy: -165.600 (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: 218 Temperature: 1.150000 Total energy: -2563.941755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.941755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.341755 (E_RNA) where: Base-Base interactions energy: -1674.080 where: short stacking energy: -718.446 Base-Backbone interact. energy: 1.185 local terms energy: -734.446439 where: bonds (distance) C4'-P energy: -132.923 bonds (distance) P-C4' energy: -145.820 flat angles C4'-P-C4' energy: -168.007 flat angles P-C4'-P energy: -101.913 tors. eta vs tors. theta energy: -185.783 Dist. restrs. and SS energy: -156.600 (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: 218 Temperature: 1.200000 Total energy: -2292.421543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.421543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.821543 (E_RNA) where: Base-Base interactions energy: -1434.155 where: short stacking energy: -601.683 Base-Backbone interact. energy: -5.015 local terms energy: -669.652177 where: bonds (distance) C4'-P energy: -134.922 bonds (distance) P-C4' energy: -136.601 flat angles C4'-P-C4' energy: -139.141 flat angles P-C4'-P energy: -113.779 tors. eta vs tors. theta energy: -145.209 Dist. restrs. and SS energy: -183.600 (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: 218 Temperature: 1.250000 Total energy: -2058.001824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.001824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.801824 (E_RNA) where: Base-Base interactions energy: -1265.171 where: short stacking energy: -549.389 Base-Backbone interact. energy: 1.311 local terms energy: -606.941377 where: bonds (distance) C4'-P energy: -129.303 bonds (distance) P-C4' energy: -113.933 flat angles C4'-P-C4' energy: -156.775 flat angles P-C4'-P energy: -98.877 tors. eta vs tors. theta energy: -108.054 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1715.803320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.803320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.803320 (E_RNA) where: Base-Base interactions energy: -998.806 where: short stacking energy: -422.577 Base-Backbone interact. energy: 2.416 local terms energy: -539.413126 where: bonds (distance) C4'-P energy: -123.698 bonds (distance) P-C4' energy: -127.815 flat angles C4'-P-C4' energy: -137.332 flat angles P-C4'-P energy: -84.489 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: -180.000 (S_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: 218 Temperature: 1.350000 Total energy: -1618.825219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.825219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.025219 (E_RNA) where: Base-Base interactions energy: -886.984 where: short stacking energy: -426.468 Base-Backbone interact. energy: -1.623 local terms energy: -548.418308 where: bonds (distance) C4'-P energy: -121.842 bonds (distance) P-C4' energy: -140.039 flat angles C4'-P-C4' energy: -122.057 flat angles P-C4'-P energy: -94.896 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -3316.606068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.606068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.406068 (E_RNA) where: Base-Base interactions energy: -2215.239 where: short stacking energy: -955.793 Base-Backbone interact. energy: -4.285 local terms energy: -909.882730 where: bonds (distance) C4'-P energy: -159.274 bonds (distance) P-C4' energy: -163.769 flat angles C4'-P-C4' energy: -175.455 flat angles P-C4'-P energy: -131.925 tors. eta vs tors. theta energy: -279.460 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -3126.921161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.921161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.721161 (E_RNA) where: Base-Base interactions energy: -2071.376 where: short stacking energy: -870.858 Base-Backbone interact. energy: -6.190 local terms energy: -871.155102 where: bonds (distance) C4'-P energy: -149.062 bonds (distance) P-C4' energy: -162.424 flat angles C4'-P-C4' energy: -186.844 flat angles P-C4'-P energy: -127.896 tors. eta vs tors. theta energy: -244.929 Dist. restrs. and SS energy: -178.200 (S_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: -3081.086909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.086909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.086909 (E_RNA) where: Base-Base interactions energy: -2104.505 where: short stacking energy: -883.853 Base-Backbone interact. energy: -2.312 local terms energy: -803.270056 where: bonds (distance) C4'-P energy: -132.679 bonds (distance) P-C4' energy: -144.936 flat angles C4'-P-C4' energy: -174.771 flat angles P-C4'-P energy: -99.658 tors. eta vs tors. theta energy: -251.226 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2977.299818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2977.299818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.899818 (E_RNA) where: Base-Base interactions energy: -2003.132 where: short stacking energy: -837.637 Base-Backbone interact. energy: -1.505 local terms energy: -796.262873 where: bonds (distance) C4'-P energy: -149.519 bonds (distance) P-C4' energy: -133.301 flat angles C4'-P-C4' energy: -171.303 flat angles P-C4'-P energy: -102.984 tors. eta vs tors. theta energy: -239.156 Dist. restrs. and SS energy: -176.400 (S_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: 219 Temperature: 1.100000 Total energy: -2700.830951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.830951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.430951 (E_RNA) where: Base-Base interactions energy: -1732.076 where: short stacking energy: -735.676 Base-Backbone interact. energy: -1.624 local terms energy: -799.731103 where: bonds (distance) C4'-P energy: -133.053 bonds (distance) P-C4' energy: -169.311 flat angles C4'-P-C4' energy: -181.338 flat angles P-C4'-P energy: -103.569 tors. eta vs tors. theta energy: -212.460 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2575.832639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.832639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.432639 (E_RNA) where: Base-Base interactions energy: -1691.944 where: short stacking energy: -718.265 Base-Backbone interact. energy: 0.068 local terms energy: -725.556368 where: bonds (distance) C4'-P energy: -144.782 bonds (distance) P-C4' energy: -142.914 flat angles C4'-P-C4' energy: -171.972 flat angles P-C4'-P energy: -86.679 tors. eta vs tors. theta energy: -179.209 Dist. restrs. and SS energy: -158.400 (S_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: 219 Temperature: 1.200000 Total energy: -2309.071810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.071810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.871810 (E_RNA) where: Base-Base interactions energy: -1450.015 where: short stacking energy: -652.974 Base-Backbone interact. energy: -4.515 local terms energy: -667.341497 where: bonds (distance) C4'-P energy: -147.324 bonds (distance) P-C4' energy: -138.031 flat angles C4'-P-C4' energy: -152.314 flat angles P-C4'-P energy: -71.156 tors. eta vs tors. theta energy: -158.516 Dist. restrs. and SS energy: -187.200 (S_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: 219 Temperature: 1.250000 Total energy: -2074.439001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.439001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.839001 (E_RNA) where: Base-Base interactions energy: -1263.012 where: short stacking energy: -543.257 Base-Backbone interact. energy: 0.363 local terms energy: -628.189454 where: bonds (distance) C4'-P energy: -131.657 bonds (distance) P-C4' energy: -127.462 flat angles C4'-P-C4' energy: -159.779 flat angles P-C4'-P energy: -87.988 tors. eta vs tors. theta energy: -121.304 Dist. restrs. and SS energy: -183.600 (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: 219 Temperature: 1.300000 Total energy: -1760.833989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.833989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.433989 (E_RNA) where: Base-Base interactions energy: -1051.963 where: short stacking energy: -446.315 Base-Backbone interact. energy: 4.832 local terms energy: -528.303000 where: bonds (distance) C4'-P energy: -136.667 bonds (distance) P-C4' energy: -126.022 flat angles C4'-P-C4' energy: -111.521 flat angles P-C4'-P energy: -88.629 tors. eta vs tors. theta energy: -65.464 Dist. restrs. and SS energy: -185.400 (S_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: 219 Temperature: 1.350000 Total energy: -1607.278287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.278287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1439.878287 (E_RNA) where: Base-Base interactions energy: -917.317 where: short stacking energy: -420.320 Base-Backbone interact. energy: -5.312 local terms energy: -517.248717 where: bonds (distance) C4'-P energy: -131.761 bonds (distance) P-C4' energy: -150.277 flat angles C4'-P-C4' energy: -123.031 flat angles P-C4'-P energy: -57.303 tors. eta vs tors. theta energy: -54.876 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -3288.928274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.928274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3103.528274 (E_RNA) where: Base-Base interactions energy: -2169.272 where: short stacking energy: -920.557 Base-Backbone interact. energy: -4.072 local terms energy: -930.184315 where: bonds (distance) C4'-P energy: -171.482 bonds (distance) P-C4' energy: -175.461 flat angles C4'-P-C4' energy: -189.982 flat angles P-C4'-P energy: -134.777 tors. eta vs tors. theta energy: -258.482 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -3100.766230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.766230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.366230 (E_RNA) where: Base-Base interactions energy: -2065.775 where: short stacking energy: -867.922 Base-Backbone interact. energy: -4.231 local terms energy: -854.360364 where: bonds (distance) C4'-P energy: -125.618 bonds (distance) P-C4' energy: -167.939 flat angles C4'-P-C4' energy: -200.680 flat angles P-C4'-P energy: -130.838 tors. eta vs tors. theta energy: -229.285 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -3086.204971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.204971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.404971 (E_RNA) where: Base-Base interactions energy: -2051.681 where: short stacking energy: -886.679 Base-Backbone interact. energy: -3.943 local terms energy: -857.781326 where: bonds (distance) C4'-P energy: -147.449 bonds (distance) P-C4' energy: -155.072 flat angles C4'-P-C4' energy: -191.525 flat angles P-C4'-P energy: -118.925 tors. eta vs tors. theta energy: -244.810 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2955.004193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.004193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.404193 (E_RNA) where: Base-Base interactions energy: -1990.562 where: short stacking energy: -834.972 Base-Backbone interact. energy: 2.107 local terms energy: -791.949130 where: bonds (distance) C4'-P energy: -147.559 bonds (distance) P-C4' energy: -136.920 flat angles C4'-P-C4' energy: -175.808 flat angles P-C4'-P energy: -111.601 tors. eta vs tors. theta energy: -220.061 Dist. restrs. and SS energy: -174.600 (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: 220 Temperature: 1.100000 Total energy: -2666.732577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.732577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.732577 (E_RNA) where: Base-Base interactions energy: -1731.441 where: short stacking energy: -779.947 Base-Backbone interact. energy: -3.677 local terms energy: -760.614173 where: bonds (distance) C4'-P energy: -136.166 bonds (distance) P-C4' energy: -139.431 flat angles C4'-P-C4' energy: -171.328 flat angles P-C4'-P energy: -113.254 tors. eta vs tors. theta energy: -200.436 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2563.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.094069 (E_RNA) where: Base-Base interactions energy: -1681.341 where: short stacking energy: -742.533 Base-Backbone interact. energy: -2.131 local terms energy: -725.622085 where: bonds (distance) C4'-P energy: -135.281 bonds (distance) P-C4' energy: -130.739 flat angles C4'-P-C4' energy: -165.891 flat angles P-C4'-P energy: -107.157 tors. eta vs tors. theta energy: -186.554 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2339.536096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.536096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.736096 (E_RNA) where: Base-Base interactions energy: -1478.545 where: short stacking energy: -669.675 Base-Backbone interact. energy: -4.721 local terms energy: -674.469969 where: bonds (distance) C4'-P energy: -132.349 bonds (distance) P-C4' energy: -120.156 flat angles C4'-P-C4' energy: -154.385 flat angles P-C4'-P energy: -97.268 tors. eta vs tors. theta energy: -170.312 Dist. restrs. and SS energy: -181.800 (S_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: 220 Temperature: 1.250000 Total energy: -2107.787016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.787016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.987016 (E_RNA) where: Base-Base interactions energy: -1268.049 where: short stacking energy: -547.071 Base-Backbone interact. energy: -1.292 local terms energy: -656.645763 where: bonds (distance) C4'-P energy: -148.932 bonds (distance) P-C4' energy: -130.121 flat angles C4'-P-C4' energy: -147.025 flat angles P-C4'-P energy: -93.922 tors. eta vs tors. theta energy: -136.645 Dist. restrs. and SS energy: -181.800 (S_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: 220 Temperature: 1.300000 Total energy: -1720.007863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.007863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1538.207863 (E_RNA) where: Base-Base interactions energy: -971.044 where: short stacking energy: -415.204 Base-Backbone interact. energy: -4.006 local terms energy: -563.158383 where: bonds (distance) C4'-P energy: -133.271 bonds (distance) P-C4' energy: -150.047 flat angles C4'-P-C4' energy: -138.933 flat angles P-C4'-P energy: -75.565 tors. eta vs tors. theta energy: -65.342 Dist. restrs. and SS energy: -181.800 (S_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: 220 Temperature: 1.350000 Total energy: -1560.123544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.123544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.323544 (E_RNA) where: Base-Base interactions energy: -853.525 where: short stacking energy: -390.818 Base-Backbone interact. energy: 1.450 local terms energy: -526.248391 where: bonds (distance) C4'-P energy: -141.160 bonds (distance) P-C4' energy: -129.933 flat angles C4'-P-C4' energy: -133.294 flat angles P-C4'-P energy: -78.901 tors. eta vs tors. theta energy: -42.960 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -3324.035940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.035940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.435940 (E_RNA) where: Base-Base interactions energy: -2230.217 where: short stacking energy: -945.272 Base-Backbone interact. energy: -4.767 local terms energy: -905.452125 where: bonds (distance) C4'-P energy: -151.293 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -197.410 flat angles P-C4'-P energy: -125.640 tors. eta vs tors. theta energy: -276.927 Dist. restrs. and SS energy: -183.600 (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: 221 Temperature: 0.950000 Total energy: -3154.435007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.435007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.635007 (E_RNA) where: Base-Base interactions energy: -2061.652 where: short stacking energy: -871.666 Base-Backbone interact. energy: -2.006 local terms energy: -917.977053 where: bonds (distance) C4'-P energy: -157.164 bonds (distance) P-C4' energy: -178.729 flat angles C4'-P-C4' energy: -193.822 flat angles P-C4'-P energy: -128.517 tors. eta vs tors. theta energy: -259.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -3029.183908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.183908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.183908 (E_RNA) where: Base-Base interactions energy: -2019.040 where: short stacking energy: -830.382 Base-Backbone interact. energy: -5.879 local terms energy: -824.265068 where: bonds (distance) C4'-P energy: -166.233 bonds (distance) P-C4' energy: -147.808 flat angles C4'-P-C4' energy: -173.255 flat angles P-C4'-P energy: -114.006 tors. eta vs tors. theta energy: -222.963 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -3009.199797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.199797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2830.999797 (E_RNA) where: Base-Base interactions energy: -2032.827 where: short stacking energy: -801.176 Base-Backbone interact. energy: -3.790 local terms energy: -794.382656 where: bonds (distance) C4'-P energy: -130.730 bonds (distance) P-C4' energy: -157.791 flat angles C4'-P-C4' energy: -166.705 flat angles P-C4'-P energy: -123.833 tors. eta vs tors. theta energy: -215.325 Dist. restrs. and SS energy: -178.200 (S_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: 221 Temperature: 1.100000 Total energy: -2666.271149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.271149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.071149 (E_RNA) where: Base-Base interactions energy: -1727.416 where: short stacking energy: -738.569 Base-Backbone interact. energy: -6.723 local terms energy: -762.932917 where: bonds (distance) C4'-P energy: -142.742 bonds (distance) P-C4' energy: -140.833 flat angles C4'-P-C4' energy: -173.340 flat angles P-C4'-P energy: -105.000 tors. eta vs tors. theta energy: -201.018 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2552.919201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.919201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.119201 (E_RNA) where: Base-Base interactions energy: -1653.217 where: short stacking energy: -713.880 Base-Backbone interact. energy: -0.904 local terms energy: -743.997839 where: bonds (distance) C4'-P energy: -116.779 bonds (distance) P-C4' energy: -138.942 flat angles C4'-P-C4' energy: -180.285 flat angles P-C4'-P energy: -125.107 tors. eta vs tors. theta energy: -182.884 Dist. restrs. and SS energy: -154.800 (S_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: 221 Temperature: 1.200000 Total energy: -2332.760547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.760547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.160547 (E_RNA) where: Base-Base interactions energy: -1489.668 where: short stacking energy: -630.348 Base-Backbone interact. energy: -2.953 local terms energy: -656.539578 where: bonds (distance) C4'-P energy: -127.949 bonds (distance) P-C4' energy: -117.171 flat angles C4'-P-C4' energy: -172.237 flat angles P-C4'-P energy: -76.764 tors. eta vs tors. theta energy: -162.419 Dist. restrs. and SS energy: -183.600 (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: 221 Temperature: 1.250000 Total energy: -2080.908627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.908627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.708627 (E_RNA) where: Base-Base interactions energy: -1252.153 where: short stacking energy: -552.096 Base-Backbone interact. energy: -1.299 local terms energy: -640.257175 where: bonds (distance) C4'-P energy: -132.030 bonds (distance) P-C4' energy: -140.668 flat angles C4'-P-C4' energy: -150.683 flat angles P-C4'-P energy: -94.437 tors. eta vs tors. theta energy: -122.438 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1721.552317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.552317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.152317 (E_RNA) where: Base-Base interactions energy: -996.482 where: short stacking energy: -445.818 Base-Backbone interact. energy: -3.849 local terms energy: -535.820742 where: bonds (distance) C4'-P energy: -117.272 bonds (distance) P-C4' energy: -128.010 flat angles C4'-P-C4' energy: -125.144 flat angles P-C4'-P energy: -96.913 tors. eta vs tors. theta energy: -68.483 Dist. restrs. and SS energy: -185.400 (S_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: 221 Temperature: 1.350000 Total energy: -1537.379136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.379136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.779136 (E_RNA) where: Base-Base interactions energy: -865.869 where: short stacking energy: -372.450 Base-Backbone interact. energy: 0.078 local terms energy: -496.987772 where: bonds (distance) C4'-P energy: -117.521 bonds (distance) P-C4' energy: -114.959 flat angles C4'-P-C4' energy: -146.883 flat angles P-C4'-P energy: -58.825 tors. eta vs tors. theta energy: -58.798 Dist. restrs. and SS energy: -174.600 (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: 222 Temperature: 0.900000 Total energy: -3307.614001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.614001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.014001 (E_RNA) where: Base-Base interactions energy: -2195.670 where: short stacking energy: -921.535 Base-Backbone interact. energy: -4.685 local terms energy: -923.658957 where: bonds (distance) C4'-P energy: -166.784 bonds (distance) P-C4' energy: -172.139 flat angles C4'-P-C4' energy: -197.269 flat angles P-C4'-P energy: -124.648 tors. eta vs tors. theta energy: -262.818 Dist. restrs. and SS energy: -183.600 (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: 222 Temperature: 0.950000 Total energy: -3154.909510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.909510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.709510 (E_RNA) where: Base-Base interactions energy: -2103.915 where: short stacking energy: -869.532 Base-Backbone interact. energy: -0.035 local terms energy: -881.759319 where: bonds (distance) C4'-P energy: -157.234 bonds (distance) P-C4' energy: -156.277 flat angles C4'-P-C4' energy: -194.744 flat angles P-C4'-P energy: -129.372 tors. eta vs tors. theta energy: -244.132 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -3062.785802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.785802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.385802 (E_RNA) where: Base-Base interactions energy: -2027.456 where: short stacking energy: -842.556 Base-Backbone interact. energy: -1.610 local terms energy: -857.319837 where: bonds (distance) C4'-P energy: -154.841 bonds (distance) P-C4' energy: -156.699 flat angles C4'-P-C4' energy: -184.644 flat angles P-C4'-P energy: -128.799 tors. eta vs tors. theta energy: -232.337 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2973.700719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.700719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.500719 (E_RNA) where: Base-Base interactions energy: -1972.271 where: short stacking energy: -849.520 Base-Backbone interact. energy: -4.152 local terms energy: -819.077231 where: bonds (distance) C4'-P energy: -141.526 bonds (distance) P-C4' energy: -155.980 flat angles C4'-P-C4' energy: -180.522 flat angles P-C4'-P energy: -115.773 tors. eta vs tors. theta energy: -225.276 Dist. restrs. and SS energy: -178.200 (S_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: -2680.081849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.081849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.281849 (E_RNA) where: Base-Base interactions energy: -1743.197 where: short stacking energy: -754.772 Base-Backbone interact. energy: -7.482 local terms energy: -756.603086 where: bonds (distance) C4'-P energy: -133.583 bonds (distance) P-C4' energy: -128.606 flat angles C4'-P-C4' energy: -184.162 flat angles P-C4'-P energy: -99.801 tors. eta vs tors. theta energy: -210.451 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2587.836321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.836321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.236321 (E_RNA) where: Base-Base interactions energy: -1668.233 where: short stacking energy: -716.277 Base-Backbone interact. energy: 0.126 local terms energy: -763.128927 where: bonds (distance) C4'-P energy: -148.938 bonds (distance) P-C4' energy: -145.118 flat angles C4'-P-C4' energy: -161.275 flat angles P-C4'-P energy: -108.352 tors. eta vs tors. theta energy: -199.445 Dist. restrs. and SS energy: -156.600 (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: 222 Temperature: 1.200000 Total energy: -2347.413980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.413980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.213980 (E_RNA) where: Base-Base interactions energy: -1457.567 where: short stacking energy: -619.194 Base-Backbone interact. energy: -2.041 local terms energy: -709.605693 where: bonds (distance) C4'-P energy: -132.868 bonds (distance) P-C4' energy: -158.731 flat angles C4'-P-C4' energy: -144.560 flat angles P-C4'-P energy: -92.906 tors. eta vs tors. theta energy: -180.540 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2030.339287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.339287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.939287 (E_RNA) where: Base-Base interactions energy: -1224.048 where: short stacking energy: -531.338 Base-Backbone interact. energy: -4.207 local terms energy: -616.685094 where: bonds (distance) C4'-P energy: -120.744 bonds (distance) P-C4' energy: -135.789 flat angles C4'-P-C4' energy: -140.408 flat angles P-C4'-P energy: -94.232 tors. eta vs tors. theta energy: -125.512 Dist. restrs. and SS energy: -185.400 (S_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: 222 Temperature: 1.300000 Total energy: -1713.105689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.105689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.505689 (E_RNA) where: Base-Base interactions energy: -965.770 where: short stacking energy: -403.169 Base-Backbone interact. energy: 0.829 local terms energy: -564.565010 where: bonds (distance) C4'-P energy: -132.115 bonds (distance) P-C4' energy: -155.391 flat angles C4'-P-C4' energy: -134.098 flat angles P-C4'-P energy: -92.166 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: -183.600 (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: 222 Temperature: 1.350000 Total energy: -1511.383750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.383750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1333.183750 (E_RNA) where: Base-Base interactions energy: -838.592 where: short stacking energy: -418.205 Base-Backbone interact. energy: -0.018 local terms energy: -494.573969 where: bonds (distance) C4'-P energy: -129.574 bonds (distance) P-C4' energy: -127.509 flat angles C4'-P-C4' energy: -110.612 flat angles P-C4'-P energy: -70.452 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -3317.704371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.704371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.304371 (E_RNA) where: Base-Base interactions energy: -2205.803 where: short stacking energy: -957.304 Base-Backbone interact. energy: -4.436 local terms energy: -922.065452 where: bonds (distance) C4'-P energy: -172.409 bonds (distance) P-C4' energy: -160.129 flat angles C4'-P-C4' energy: -197.292 flat angles P-C4'-P energy: -122.186 tors. eta vs tors. theta energy: -270.050 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -3161.603292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.603292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.403292 (E_RNA) where: Base-Base interactions energy: -2088.752 where: short stacking energy: -876.989 Base-Backbone interact. energy: -3.331 local terms energy: -900.320169 where: bonds (distance) C4'-P energy: -172.237 bonds (distance) P-C4' energy: -174.476 flat angles C4'-P-C4' energy: -174.048 flat angles P-C4'-P energy: -118.196 tors. eta vs tors. theta energy: -261.362 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -3023.818628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.818628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.618628 (E_RNA) where: Base-Base interactions energy: -2019.322 where: short stacking energy: -869.241 Base-Backbone interact. energy: -4.419 local terms energy: -821.877592 where: bonds (distance) C4'-P energy: -138.527 bonds (distance) P-C4' energy: -146.904 flat angles C4'-P-C4' energy: -180.817 flat angles P-C4'-P energy: -117.436 tors. eta vs tors. theta energy: -238.194 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2979.715234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2979.715234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.515234 (E_RNA) where: Base-Base interactions energy: -1956.558 where: short stacking energy: -803.972 Base-Backbone interact. energy: 2.020 local terms energy: -846.977444 where: bonds (distance) C4'-P energy: -157.166 bonds (distance) P-C4' energy: -147.028 flat angles C4'-P-C4' energy: -174.985 flat angles P-C4'-P energy: -138.874 tors. eta vs tors. theta energy: -228.925 Dist. restrs. and SS energy: -178.200 (S_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: 223 Temperature: 1.100000 Total energy: -2692.882995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.882995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.082995 (E_RNA) where: Base-Base interactions energy: -1777.214 where: short stacking energy: -776.338 Base-Backbone interact. energy: -3.868 local terms energy: -739.001206 where: bonds (distance) C4'-P energy: -131.716 bonds (distance) P-C4' energy: -148.504 flat angles C4'-P-C4' energy: -176.046 flat angles P-C4'-P energy: -70.731 tors. eta vs tors. theta energy: -212.004 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2568.506246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.506246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.706246 (E_RNA) where: Base-Base interactions energy: -1673.300 where: short stacking energy: -730.018 Base-Backbone interact. energy: -1.170 local terms energy: -739.236381 where: bonds (distance) C4'-P energy: -140.802 bonds (distance) P-C4' energy: -154.039 flat angles C4'-P-C4' energy: -164.228 flat angles P-C4'-P energy: -87.365 tors. eta vs tors. theta energy: -192.803 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2375.674095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.674095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.874095 (E_RNA) where: Base-Base interactions energy: -1530.234 where: short stacking energy: -637.099 Base-Backbone interact. energy: -1.114 local terms energy: -662.525345 where: bonds (distance) C4'-P energy: -128.418 bonds (distance) P-C4' energy: -147.495 flat angles C4'-P-C4' energy: -155.444 flat angles P-C4'-P energy: -92.795 tors. eta vs tors. theta energy: -138.373 Dist. restrs. and SS energy: -181.800 (S_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: 223 Temperature: 1.250000 Total energy: -2013.001855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.001855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.601855 (E_RNA) where: Base-Base interactions energy: -1155.518 where: short stacking energy: -509.731 Base-Backbone interact. energy: -0.996 local terms energy: -671.087660 where: bonds (distance) C4'-P energy: -128.555 bonds (distance) P-C4' energy: -164.715 flat angles C4'-P-C4' energy: -165.857 flat angles P-C4'-P energy: -92.488 tors. eta vs tors. theta energy: -119.473 Dist. restrs. and SS energy: -185.400 (S_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: 223 Temperature: 1.300000 Total energy: -1746.660750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.660750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.860750 (E_RNA) where: Base-Base interactions energy: -1045.746 where: short stacking energy: -448.591 Base-Backbone interact. energy: -4.043 local terms energy: -515.072512 where: bonds (distance) C4'-P energy: -122.056 bonds (distance) P-C4' energy: -100.209 flat angles C4'-P-C4' energy: -143.870 flat angles P-C4'-P energy: -96.005 tors. eta vs tors. theta energy: -52.932 Dist. restrs. and SS energy: -181.800 (S_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: 223 Temperature: 1.350000 Total energy: -1493.241881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.241881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.441881 (E_RNA) where: Base-Base interactions energy: -813.320 where: short stacking energy: -397.526 Base-Backbone interact. energy: 1.824 local terms energy: -499.946223 where: bonds (distance) C4'-P energy: -129.872 bonds (distance) P-C4' energy: -133.903 flat angles C4'-P-C4' energy: -134.080 flat angles P-C4'-P energy: -54.294 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -3320.693996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.693996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.093996 (E_RNA) where: Base-Base interactions energy: -2178.636 where: short stacking energy: -931.452 Base-Backbone interact. energy: -8.246 local terms energy: -950.212285 where: bonds (distance) C4'-P energy: -150.351 bonds (distance) P-C4' energy: -177.980 flat angles C4'-P-C4' energy: -196.543 flat angles P-C4'-P energy: -145.980 tors. eta vs tors. theta energy: -279.358 Dist. restrs. and SS energy: -183.600 (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: 224 Temperature: 0.950000 Total energy: -3144.397519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.397519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.397519 (E_RNA) where: Base-Base interactions energy: -2100.318 where: short stacking energy: -850.418 Base-Backbone interact. energy: -4.224 local terms energy: -868.855454 where: bonds (distance) C4'-P energy: -171.553 bonds (distance) P-C4' energy: -155.349 flat angles C4'-P-C4' energy: -191.402 flat angles P-C4'-P energy: -112.306 tors. eta vs tors. theta energy: -238.246 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -3029.102317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.102317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.702317 (E_RNA) where: Base-Base interactions energy: -2016.244 where: short stacking energy: -843.023 Base-Backbone interact. energy: -5.336 local terms energy: -831.122170 where: bonds (distance) C4'-P energy: -151.738 bonds (distance) P-C4' energy: -155.086 flat angles C4'-P-C4' energy: -181.428 flat angles P-C4'-P energy: -116.199 tors. eta vs tors. theta energy: -226.671 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -3020.100379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3020.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.700379 (E_RNA) where: Base-Base interactions energy: -1998.622 where: short stacking energy: -798.379 Base-Backbone interact. energy: 0.762 local terms energy: -845.840181 where: bonds (distance) C4'-P energy: -150.267 bonds (distance) P-C4' energy: -144.592 flat angles C4'-P-C4' energy: -191.375 flat angles P-C4'-P energy: -128.025 tors. eta vs tors. theta energy: -231.582 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2702.316004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.316004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.516004 (E_RNA) where: Base-Base interactions energy: -1755.139 where: short stacking energy: -733.048 Base-Backbone interact. energy: -6.024 local terms energy: -768.352349 where: bonds (distance) C4'-P energy: -151.008 bonds (distance) P-C4' energy: -152.198 flat angles C4'-P-C4' energy: -161.348 flat angles P-C4'-P energy: -106.474 tors. eta vs tors. theta energy: -197.324 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2550.322458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.322458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.722458 (E_RNA) where: Base-Base interactions energy: -1644.473 where: short stacking energy: -672.847 Base-Backbone interact. energy: -5.289 local terms energy: -743.961066 where: bonds (distance) C4'-P energy: -138.003 bonds (distance) P-C4' energy: -164.274 flat angles C4'-P-C4' energy: -157.532 flat angles P-C4'-P energy: -103.580 tors. eta vs tors. theta energy: -180.571 Dist. restrs. and SS energy: -156.600 (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: 224 Temperature: 1.200000 Total energy: -2380.215936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.215936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.815936 (E_RNA) where: Base-Base interactions energy: -1508.178 where: short stacking energy: -634.225 Base-Backbone interact. energy: -3.558 local terms energy: -683.080023 where: bonds (distance) C4'-P energy: -143.380 bonds (distance) P-C4' energy: -137.161 flat angles C4'-P-C4' energy: -156.390 flat angles P-C4'-P energy: -101.695 tors. eta vs tors. theta energy: -144.454 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1977.567741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.567741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.967741 (E_RNA) where: Base-Base interactions energy: -1154.692 where: short stacking energy: -521.474 Base-Backbone interact. energy: 0.576 local terms energy: -639.851897 where: bonds (distance) C4'-P energy: -138.481 bonds (distance) P-C4' energy: -143.085 flat angles C4'-P-C4' energy: -163.651 flat angles P-C4'-P energy: -81.092 tors. eta vs tors. theta energy: -113.543 Dist. restrs. and SS energy: -183.600 (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: 224 Temperature: 1.300000 Total energy: -1731.941149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.941149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.141149 (E_RNA) where: Base-Base interactions energy: -1031.194 where: short stacking energy: -468.914 Base-Backbone interact. energy: 0.828 local terms energy: -519.774968 where: bonds (distance) C4'-P energy: -127.380 bonds (distance) P-C4' energy: -121.871 flat angles C4'-P-C4' energy: -135.647 flat angles P-C4'-P energy: -78.804 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: -181.800 (S_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: -1558.405983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.405983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.205983 (E_RNA) where: Base-Base interactions energy: -873.133 where: short stacking energy: -430.043 Base-Backbone interact. energy: 4.479 local terms energy: -511.552770 where: bonds (distance) C4'-P energy: -103.850 bonds (distance) P-C4' energy: -136.441 flat angles C4'-P-C4' energy: -128.290 flat angles P-C4'-P energy: -95.639 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -3322.315505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.115505 (E_RNA) where: Base-Base interactions energy: -2180.031 where: short stacking energy: -944.284 Base-Backbone interact. energy: -4.031 local terms energy: -951.053109 where: bonds (distance) C4'-P energy: -161.856 bonds (distance) P-C4' energy: -176.477 flat angles C4'-P-C4' energy: -200.948 flat angles P-C4'-P energy: -128.553 tors. eta vs tors. theta energy: -283.220 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -3135.363954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.363954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.563954 (E_RNA) where: Base-Base interactions energy: -2082.015 where: short stacking energy: -876.605 Base-Backbone interact. energy: -3.301 local terms energy: -877.248045 where: bonds (distance) C4'-P energy: -162.630 bonds (distance) P-C4' energy: -152.929 flat angles C4'-P-C4' energy: -184.658 flat angles P-C4'-P energy: -131.349 tors. eta vs tors. theta energy: -245.682 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3070.152156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3070.152156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.952156 (E_RNA) where: Base-Base interactions energy: -2024.721 where: short stacking energy: -843.775 Base-Backbone interact. energy: -3.135 local terms energy: -864.096566 where: bonds (distance) C4'-P energy: -166.858 bonds (distance) P-C4' energy: -147.994 flat angles C4'-P-C4' energy: -190.644 flat angles P-C4'-P energy: -122.707 tors. eta vs tors. theta energy: -235.894 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -3017.511965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.511965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2839.311965 (E_RNA) where: Base-Base interactions energy: -1992.404 where: short stacking energy: -804.929 Base-Backbone interact. energy: -4.277 local terms energy: -842.630273 where: bonds (distance) C4'-P energy: -153.530 bonds (distance) P-C4' energy: -159.319 flat angles C4'-P-C4' energy: -173.643 flat angles P-C4'-P energy: -121.878 tors. eta vs tors. theta energy: -234.260 Dist. restrs. and SS energy: -178.200 (S_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: -2757.566091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.566091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.966091 (E_RNA) where: Base-Base interactions energy: -1781.402 where: short stacking energy: -743.703 Base-Backbone interact. energy: -3.068 local terms energy: -807.496735 where: bonds (distance) C4'-P energy: -145.126 bonds (distance) P-C4' energy: -142.517 flat angles C4'-P-C4' energy: -175.956 flat angles P-C4'-P energy: -124.958 tors. eta vs tors. theta energy: -218.939 Dist. restrs. and SS energy: -165.600 (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: 225 Temperature: 1.150000 Total energy: -2544.761192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.761192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.561192 (E_RNA) where: Base-Base interactions energy: -1661.803 where: short stacking energy: -718.217 Base-Backbone interact. energy: 10.037 local terms energy: -732.795303 where: bonds (distance) C4'-P energy: -139.524 bonds (distance) P-C4' energy: -143.306 flat angles C4'-P-C4' energy: -168.329 flat angles P-C4'-P energy: -98.225 tors. eta vs tors. theta energy: -183.412 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2328.888555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.888555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.088555 (E_RNA) where: Base-Base interactions energy: -1464.418 where: short stacking energy: -610.043 Base-Backbone interact. energy: -3.622 local terms energy: -679.048326 where: bonds (distance) C4'-P energy: -141.711 bonds (distance) P-C4' energy: -152.396 flat angles C4'-P-C4' energy: -155.566 flat angles P-C4'-P energy: -104.326 tors. eta vs tors. theta energy: -125.050 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2017.761386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.761386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.561386 (E_RNA) where: Base-Base interactions energy: -1198.266 where: short stacking energy: -551.931 Base-Backbone interact. energy: -4.128 local terms energy: -628.167948 where: bonds (distance) C4'-P energy: -134.091 bonds (distance) P-C4' energy: -157.467 flat angles C4'-P-C4' energy: -153.631 flat angles P-C4'-P energy: -79.603 tors. eta vs tors. theta energy: -103.376 Dist. restrs. and SS energy: -187.200 (S_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: 225 Temperature: 1.300000 Total energy: -1864.590443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.590443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.190443 (E_RNA) where: Base-Base interactions energy: -1114.039 where: short stacking energy: -477.648 Base-Backbone interact. energy: -1.366 local terms energy: -563.785269 where: bonds (distance) C4'-P energy: -126.570 bonds (distance) P-C4' energy: -127.974 flat angles C4'-P-C4' energy: -134.671 flat angles P-C4'-P energy: -70.401 tors. eta vs tors. theta energy: -104.169 Dist. restrs. and SS energy: -185.400 (S_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: -1595.132002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.132002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.332002 (E_RNA) where: Base-Base interactions energy: -906.601 where: short stacking energy: -391.776 Base-Backbone interact. energy: -3.888 local terms energy: -502.843703 where: bonds (distance) C4'-P energy: -103.513 bonds (distance) P-C4' energy: -147.350 flat angles C4'-P-C4' energy: -121.263 flat angles P-C4'-P energy: -68.825 tors. eta vs tors. theta energy: -61.893 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -3352.477453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3352.477453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.277453 (E_RNA) where: Base-Base interactions energy: -2191.904 where: short stacking energy: -929.264 Base-Backbone interact. energy: -4.870 local terms energy: -968.502744 where: bonds (distance) C4'-P energy: -177.930 bonds (distance) P-C4' energy: -177.484 flat angles C4'-P-C4' energy: -204.907 flat angles P-C4'-P energy: -132.004 tors. eta vs tors. theta energy: -276.177 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -3158.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.272235 (E_RNA) where: Base-Base interactions energy: -2097.487 where: short stacking energy: -897.767 Base-Backbone interact. energy: -3.632 local terms energy: -884.153159 where: bonds (distance) C4'-P energy: -157.863 bonds (distance) P-C4' energy: -176.613 flat angles C4'-P-C4' energy: -194.768 flat angles P-C4'-P energy: -114.299 tors. eta vs tors. theta energy: -240.609 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -3063.856460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.856460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.656460 (E_RNA) where: Base-Base interactions energy: -2017.855 where: short stacking energy: -840.344 Base-Backbone interact. energy: 5.976 local terms energy: -873.777741 where: bonds (distance) C4'-P energy: -156.835 bonds (distance) P-C4' energy: -166.092 flat angles C4'-P-C4' energy: -196.120 flat angles P-C4'-P energy: -121.849 tors. eta vs tors. theta energy: -232.882 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2958.371579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.371579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.371579 (E_RNA) where: Base-Base interactions energy: -1969.900 where: short stacking energy: -820.685 Base-Backbone interact. energy: -3.498 local terms energy: -804.973722 where: bonds (distance) C4'-P energy: -141.978 bonds (distance) P-C4' energy: -147.832 flat angles C4'-P-C4' energy: -178.597 flat angles P-C4'-P energy: -106.694 tors. eta vs tors. theta energy: -229.872 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2713.241548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.241548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.841548 (E_RNA) where: Base-Base interactions energy: -1754.820 where: short stacking energy: -731.369 Base-Backbone interact. energy: -5.170 local terms energy: -785.851318 where: bonds (distance) C4'-P energy: -139.598 bonds (distance) P-C4' energy: -154.173 flat angles C4'-P-C4' energy: -159.445 flat angles P-C4'-P energy: -121.888 tors. eta vs tors. theta energy: -210.747 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2568.778531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.778531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.978531 (E_RNA) where: Base-Base interactions energy: -1670.662 where: short stacking energy: -697.878 Base-Backbone interact. energy: -4.258 local terms energy: -730.058614 where: bonds (distance) C4'-P energy: -130.439 bonds (distance) P-C4' energy: -154.485 flat angles C4'-P-C4' energy: -164.308 flat angles P-C4'-P energy: -96.056 tors. eta vs tors. theta energy: -184.770 Dist. restrs. and SS energy: -163.800 (S_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: -2387.051612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.051612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.451612 (E_RNA) where: Base-Base interactions energy: -1519.374 where: short stacking energy: -640.473 Base-Backbone interact. energy: -0.529 local terms energy: -692.548690 where: bonds (distance) C4'-P energy: -133.468 bonds (distance) P-C4' energy: -134.115 flat angles C4'-P-C4' energy: -173.213 flat angles P-C4'-P energy: -96.211 tors. eta vs tors. theta energy: -155.541 Dist. restrs. and SS energy: -174.600 (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: 226 Temperature: 1.250000 Total energy: -2013.016001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.016001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.216001 (E_RNA) where: Base-Base interactions energy: -1231.912 where: short stacking energy: -532.249 Base-Backbone interact. energy: 0.753 local terms energy: -600.057062 where: bonds (distance) C4'-P energy: -103.919 bonds (distance) P-C4' energy: -148.519 flat angles C4'-P-C4' energy: -138.986 flat angles P-C4'-P energy: -85.428 tors. eta vs tors. theta energy: -123.205 Dist. restrs. and SS energy: -181.800 (S_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: 226 Temperature: 1.300000 Total energy: -1872.387518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.387518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.387518 (E_RNA) where: Base-Base interactions energy: -1131.791 where: short stacking energy: -472.750 Base-Backbone interact. energy: -0.979 local terms energy: -559.617227 where: bonds (distance) C4'-P energy: -117.974 bonds (distance) P-C4' energy: -142.925 flat angles C4'-P-C4' energy: -126.713 flat angles P-C4'-P energy: -96.029 tors. eta vs tors. theta energy: -75.977 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1573.261002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.261002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1389.661002 (E_RNA) where: Base-Base interactions energy: -854.342 where: short stacking energy: -404.403 Base-Backbone interact. energy: -3.637 local terms energy: -531.682290 where: bonds (distance) C4'-P energy: -115.480 bonds (distance) P-C4' energy: -139.628 flat angles C4'-P-C4' energy: -129.568 flat angles P-C4'-P energy: -89.389 tors. eta vs tors. theta energy: -57.617 Dist. restrs. and SS energy: -183.600 (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: 227 Temperature: 0.900000 Total energy: -3341.644395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3341.644395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.044395 (E_RNA) where: Base-Base interactions energy: -2195.923 where: short stacking energy: -926.635 Base-Backbone interact. energy: -3.732 local terms energy: -958.390033 where: bonds (distance) C4'-P energy: -164.255 bonds (distance) P-C4' energy: -172.754 flat angles C4'-P-C4' energy: -198.568 flat angles P-C4'-P energy: -137.668 tors. eta vs tors. theta energy: -285.145 Dist. restrs. and SS energy: -183.600 (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: 227 Temperature: 0.950000 Total energy: -3142.066212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.066212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.066212 (E_RNA) where: Base-Base interactions energy: -2052.558 where: short stacking energy: -875.581 Base-Backbone interact. energy: 1.842 local terms energy: -920.349871 where: bonds (distance) C4'-P energy: -170.925 bonds (distance) P-C4' energy: -173.031 flat angles C4'-P-C4' energy: -198.718 flat angles P-C4'-P energy: -134.414 tors. eta vs tors. theta energy: -243.261 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -3064.616615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.616615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.616615 (E_RNA) where: Base-Base interactions energy: -2032.388 where: short stacking energy: -818.127 Base-Backbone interact. energy: -4.861 local terms energy: -847.367461 where: bonds (distance) C4'-P energy: -153.384 bonds (distance) P-C4' energy: -161.929 flat angles C4'-P-C4' energy: -176.901 flat angles P-C4'-P energy: -123.952 tors. eta vs tors. theta energy: -231.203 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2955.664889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.664889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.664889 (E_RNA) where: Base-Base interactions energy: -1924.258 where: short stacking energy: -795.565 Base-Backbone interact. energy: -4.650 local terms energy: -846.756180 where: bonds (distance) C4'-P energy: -159.515 bonds (distance) P-C4' energy: -141.483 flat angles C4'-P-C4' energy: -194.191 flat angles P-C4'-P energy: -121.059 tors. eta vs tors. theta energy: -230.508 Dist. restrs. and SS energy: -180.000 (S_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: 227 Temperature: 1.100000 Total energy: -2741.826030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.826030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.826030 (E_RNA) where: Base-Base interactions energy: -1783.048 where: short stacking energy: -764.059 Base-Backbone interact. energy: -5.932 local terms energy: -781.845421 where: bonds (distance) C4'-P energy: -146.421 bonds (distance) P-C4' energy: -143.435 flat angles C4'-P-C4' energy: -176.947 flat angles P-C4'-P energy: -111.223 tors. eta vs tors. theta energy: -203.819 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2458.608495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.608495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.208495 (E_RNA) where: Base-Base interactions energy: -1560.163 where: short stacking energy: -669.537 Base-Backbone interact. energy: -5.760 local terms energy: -707.286112 where: bonds (distance) C4'-P energy: -136.779 bonds (distance) P-C4' energy: -138.949 flat angles C4'-P-C4' energy: -154.654 flat angles P-C4'-P energy: -113.954 tors. eta vs tors. theta energy: -162.949 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2469.505793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.505793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.905793 (E_RNA) where: Base-Base interactions energy: -1611.964 where: short stacking energy: -651.882 Base-Backbone interact. energy: -2.174 local terms energy: -689.768078 where: bonds (distance) C4'-P energy: -144.883 bonds (distance) P-C4' energy: -141.621 flat angles C4'-P-C4' energy: -150.680 flat angles P-C4'-P energy: -95.150 tors. eta vs tors. theta energy: -157.434 Dist. restrs. and SS energy: -165.600 (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: 227 Temperature: 1.250000 Total energy: -1986.857342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.857342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.257342 (E_RNA) where: Base-Base interactions energy: -1219.403 where: short stacking energy: -539.790 Base-Backbone interact. energy: 5.345 local terms energy: -589.199032 where: bonds (distance) C4'-P energy: -138.059 bonds (distance) P-C4' energy: -140.340 flat angles C4'-P-C4' energy: -133.236 flat angles P-C4'-P energy: -92.624 tors. eta vs tors. theta energy: -84.940 Dist. restrs. and SS energy: -183.600 (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: 227 Temperature: 1.300000 Total energy: -1945.963270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.963270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.163270 (E_RNA) where: Base-Base interactions energy: -1154.787 where: short stacking energy: -532.907 Base-Backbone interact. energy: -1.117 local terms energy: -608.259217 where: bonds (distance) C4'-P energy: -150.004 bonds (distance) P-C4' energy: -148.336 flat angles C4'-P-C4' energy: -131.156 flat angles P-C4'-P energy: -70.764 tors. eta vs tors. theta energy: -107.999 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1446.108458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1446.108458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1262.508458 (E_RNA) where: Base-Base interactions energy: -800.056 where: short stacking energy: -386.636 Base-Backbone interact. energy: -0.203 local terms energy: -462.249422 where: bonds (distance) C4'-P energy: -105.961 bonds (distance) P-C4' energy: -147.932 flat angles C4'-P-C4' energy: -131.997 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -3324.316509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.316509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.516509 (E_RNA) where: Base-Base interactions energy: -2206.579 where: short stacking energy: -924.885 Base-Backbone interact. energy: -4.964 local terms energy: -930.974108 where: bonds (distance) C4'-P energy: -164.077 bonds (distance) P-C4' energy: -156.002 flat angles C4'-P-C4' energy: -196.086 flat angles P-C4'-P energy: -141.883 tors. eta vs tors. theta energy: -272.926 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -3096.564186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.564186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.564186 (E_RNA) where: Base-Base interactions energy: -2053.294 where: short stacking energy: -876.335 Base-Backbone interact. energy: -3.800 local terms energy: -868.470080 where: bonds (distance) C4'-P energy: -147.306 bonds (distance) P-C4' energy: -168.911 flat angles C4'-P-C4' energy: -188.870 flat angles P-C4'-P energy: -123.496 tors. eta vs tors. theta energy: -239.888 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -3034.603235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.603235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.403235 (E_RNA) where: Base-Base interactions energy: -2000.820 where: short stacking energy: -848.616 Base-Backbone interact. energy: -5.092 local terms energy: -850.490475 where: bonds (distance) C4'-P energy: -141.996 bonds (distance) P-C4' energy: -166.184 flat angles C4'-P-C4' energy: -182.357 flat angles P-C4'-P energy: -127.928 tors. eta vs tors. theta energy: -232.025 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2976.042187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.042187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.042187 (E_RNA) where: Base-Base interactions energy: -1947.466 where: short stacking energy: -805.141 Base-Backbone interact. energy: -3.438 local terms energy: -845.138170 where: bonds (distance) C4'-P energy: -147.658 bonds (distance) P-C4' energy: -168.634 flat angles C4'-P-C4' energy: -176.153 flat angles P-C4'-P energy: -122.266 tors. eta vs tors. theta energy: -230.428 Dist. restrs. and SS energy: -180.000 (S_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: 228 Temperature: 1.100000 Total energy: -2693.196389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.196389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.196389 (E_RNA) where: Base-Base interactions energy: -1764.411 where: short stacking energy: -733.714 Base-Backbone interact. energy: -2.561 local terms energy: -755.224180 where: bonds (distance) C4'-P energy: -133.799 bonds (distance) P-C4' energy: -127.302 flat angles C4'-P-C4' energy: -170.423 flat angles P-C4'-P energy: -110.457 tors. eta vs tors. theta energy: -213.243 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2489.532972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.532972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.132972 (E_RNA) where: Base-Base interactions energy: -1574.926 where: short stacking energy: -662.365 Base-Backbone interact. energy: -2.720 local terms energy: -726.487170 where: bonds (distance) C4'-P energy: -141.115 bonds (distance) P-C4' energy: -141.668 flat angles C4'-P-C4' energy: -147.272 flat angles P-C4'-P energy: -122.407 tors. eta vs tors. theta energy: -174.025 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2409.036945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.036945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.036945 (E_RNA) where: Base-Base interactions energy: -1546.968 where: short stacking energy: -683.859 Base-Backbone interact. energy: 0.370 local terms energy: -700.438843 where: bonds (distance) C4'-P energy: -126.569 bonds (distance) P-C4' energy: -125.099 flat angles C4'-P-C4' energy: -163.512 flat angles P-C4'-P energy: -112.012 tors. eta vs tors. theta energy: -173.247 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2035.097875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.097875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.097875 (E_RNA) where: Base-Base interactions energy: -1285.405 where: short stacking energy: -568.607 Base-Backbone interact. energy: 1.515 local terms energy: -571.207772 where: bonds (distance) C4'-P energy: -134.234 bonds (distance) P-C4' energy: -131.608 flat angles C4'-P-C4' energy: -135.640 flat angles P-C4'-P energy: -61.466 tors. eta vs tors. theta energy: -108.259 Dist. restrs. and SS energy: -180.000 (S_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: 228 Temperature: 1.300000 Total energy: -1935.582249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.582249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.982249 (E_RNA) where: Base-Base interactions energy: -1171.057 where: short stacking energy: -555.170 Base-Backbone interact. energy: -3.017 local terms energy: -577.908029 where: bonds (distance) C4'-P energy: -107.498 bonds (distance) P-C4' energy: -135.247 flat angles C4'-P-C4' energy: -139.352 flat angles P-C4'-P energy: -76.778 tors. eta vs tors. theta energy: -119.033 Dist. restrs. and SS energy: -183.600 (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: 228 Temperature: 1.350000 Total energy: -1388.638021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1388.638021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1223.038021 (E_RNA) where: Base-Base interactions energy: -720.314 where: short stacking energy: -336.419 Base-Backbone interact. energy: 3.185 local terms energy: -505.908212 where: bonds (distance) C4'-P energy: -128.792 bonds (distance) P-C4' energy: -134.058 flat angles C4'-P-C4' energy: -128.307 flat angles P-C4'-P energy: -74.111 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: -165.600 (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: 229 Temperature: 0.900000 Total energy: -3343.423846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3343.423846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.823846 (E_RNA) where: Base-Base interactions energy: -2244.112 where: short stacking energy: -920.221 Base-Backbone interact. energy: -2.963 local terms energy: -912.748372 where: bonds (distance) C4'-P energy: -163.960 bonds (distance) P-C4' energy: -165.881 flat angles C4'-P-C4' energy: -195.584 flat angles P-C4'-P energy: -125.329 tors. eta vs tors. theta energy: -261.995 Dist. restrs. and SS energy: -183.600 (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: 229 Temperature: 0.950000 Total energy: -3146.030057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.030057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2973.230057 (E_RNA) where: Base-Base interactions energy: -2068.642 where: short stacking energy: -888.026 Base-Backbone interact. energy: -2.286 local terms energy: -902.301401 where: bonds (distance) C4'-P energy: -161.846 bonds (distance) P-C4' energy: -162.649 flat angles C4'-P-C4' energy: -186.305 flat angles P-C4'-P energy: -145.467 tors. eta vs tors. theta energy: -246.035 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -3022.366863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.366863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.166863 (E_RNA) where: Base-Base interactions energy: -1986.250 where: short stacking energy: -850.541 Base-Backbone interact. energy: -1.178 local terms energy: -856.738845 where: bonds (distance) C4'-P energy: -165.039 bonds (distance) P-C4' energy: -167.687 flat angles C4'-P-C4' energy: -172.948 flat angles P-C4'-P energy: -114.163 tors. eta vs tors. theta energy: -236.902 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -3034.414475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.414475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.414475 (E_RNA) where: Base-Base interactions energy: -1981.641 where: short stacking energy: -820.541 Base-Backbone interact. energy: 4.201 local terms energy: -876.973911 where: bonds (distance) C4'-P energy: -162.627 bonds (distance) P-C4' energy: -179.661 flat angles C4'-P-C4' energy: -184.580 flat angles P-C4'-P energy: -120.499 tors. eta vs tors. theta energy: -229.607 Dist. restrs. and SS energy: -180.000 (S_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: 229 Temperature: 1.100000 Total energy: -2681.528222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.528222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.328222 (E_RNA) where: Base-Base interactions energy: -1718.863 where: short stacking energy: -731.636 Base-Backbone interact. energy: -0.226 local terms energy: -793.239218 where: bonds (distance) C4'-P energy: -133.392 bonds (distance) P-C4' energy: -165.099 flat angles C4'-P-C4' energy: -168.035 flat angles P-C4'-P energy: -113.375 tors. eta vs tors. theta energy: -213.338 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2449.389607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.389607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.589607 (E_RNA) where: Base-Base interactions energy: -1563.859 where: short stacking energy: -660.076 Base-Backbone interact. energy: -2.770 local terms energy: -700.961219 where: bonds (distance) C4'-P energy: -144.301 bonds (distance) P-C4' energy: -148.405 flat angles C4'-P-C4' energy: -161.798 flat angles P-C4'-P energy: -94.785 tors. eta vs tors. theta energy: -151.672 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2434.489121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.489121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.689121 (E_RNA) where: Base-Base interactions energy: -1566.540 where: short stacking energy: -632.268 Base-Backbone interact. energy: 1.621 local terms energy: -705.769651 where: bonds (distance) C4'-P energy: -141.678 bonds (distance) P-C4' energy: -148.450 flat angles C4'-P-C4' energy: -151.421 flat angles P-C4'-P energy: -101.425 tors. eta vs tors. theta energy: -162.796 Dist. restrs. and SS energy: -163.800 (S_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: 229 Temperature: 1.250000 Total energy: -1981.155092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.155092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.355092 (E_RNA) where: Base-Base interactions energy: -1211.684 where: short stacking energy: -538.827 Base-Backbone interact. energy: -0.967 local terms energy: -586.704735 where: bonds (distance) C4'-P energy: -119.163 bonds (distance) P-C4' energy: -125.119 flat angles C4'-P-C4' energy: -147.717 flat angles P-C4'-P energy: -95.496 tors. eta vs tors. theta energy: -99.210 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1827.222370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.222370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.822370 (E_RNA) where: Base-Base interactions energy: -1091.238 where: short stacking energy: -478.077 Base-Backbone interact. energy: -4.484 local terms energy: -546.100425 where: bonds (distance) C4'-P energy: -100.178 bonds (distance) P-C4' energy: -146.094 flat angles C4'-P-C4' energy: -154.306 flat angles P-C4'-P energy: -70.048 tors. eta vs tors. theta energy: -75.475 Dist. restrs. and SS energy: -185.400 (S_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: 229 Temperature: 1.350000 Total energy: -1428.915427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.915427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1245.315427 (E_RNA) where: Base-Base interactions energy: -741.739 where: short stacking energy: -329.095 Base-Backbone interact. energy: -0.434 local terms energy: -503.143312 where: bonds (distance) C4'-P energy: -131.543 bonds (distance) P-C4' energy: -134.577 flat angles C4'-P-C4' energy: -125.409 flat angles P-C4'-P energy: -77.397 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -3320.152110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.152110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.552110 (E_RNA) where: Base-Base interactions energy: -2194.759 where: short stacking energy: -916.023 Base-Backbone interact. energy: -2.724 local terms energy: -939.068785 where: bonds (distance) C4'-P energy: -171.350 bonds (distance) P-C4' energy: -167.688 flat angles C4'-P-C4' energy: -188.798 flat angles P-C4'-P energy: -140.668 tors. eta vs tors. theta energy: -270.564 Dist. restrs. and SS energy: -183.600 (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: 230 Temperature: 0.950000 Total energy: -3168.284394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.284394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.484394 (E_RNA) where: Base-Base interactions energy: -2105.992 where: short stacking energy: -895.842 Base-Backbone interact. energy: -3.468 local terms energy: -886.024498 where: bonds (distance) C4'-P energy: -164.309 bonds (distance) P-C4' energy: -156.605 flat angles C4'-P-C4' energy: -190.246 flat angles P-C4'-P energy: -128.504 tors. eta vs tors. theta energy: -246.360 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -3069.364074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.364074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.964074 (E_RNA) where: Base-Base interactions energy: -2015.886 where: short stacking energy: -841.552 Base-Backbone interact. energy: -5.738 local terms energy: -871.339494 where: bonds (distance) C4'-P energy: -170.207 bonds (distance) P-C4' energy: -162.071 flat angles C4'-P-C4' energy: -189.859 flat angles P-C4'-P energy: -114.435 tors. eta vs tors. theta energy: -234.768 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2940.463326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.463326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.263326 (E_RNA) where: Base-Base interactions energy: -1956.197 where: short stacking energy: -832.193 Base-Backbone interact. energy: -4.602 local terms energy: -801.464387 where: bonds (distance) C4'-P energy: -133.874 bonds (distance) P-C4' energy: -145.353 flat angles C4'-P-C4' energy: -165.842 flat angles P-C4'-P energy: -122.357 tors. eta vs tors. theta energy: -234.039 Dist. restrs. and SS energy: -178.200 (S_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: 230 Temperature: 1.100000 Total energy: -2623.347209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.347209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.147209 (E_RNA) where: Base-Base interactions energy: -1671.578 where: short stacking energy: -713.148 Base-Backbone interact. energy: -3.913 local terms energy: -778.655635 where: bonds (distance) C4'-P energy: -161.760 bonds (distance) P-C4' energy: -151.343 flat angles C4'-P-C4' energy: -158.207 flat angles P-C4'-P energy: -119.998 tors. eta vs tors. theta energy: -187.348 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -2497.375031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.375031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.175031 (E_RNA) where: Base-Base interactions energy: -1597.995 where: short stacking energy: -676.766 Base-Backbone interact. energy: -4.101 local terms energy: -717.078797 where: bonds (distance) C4'-P energy: -144.383 bonds (distance) P-C4' energy: -131.662 flat angles C4'-P-C4' energy: -162.558 flat angles P-C4'-P energy: -106.436 tors. eta vs tors. theta energy: -172.039 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2429.695106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.695106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.695106 (E_RNA) where: Base-Base interactions energy: -1576.456 where: short stacking energy: -657.491 Base-Backbone interact. energy: -0.336 local terms energy: -690.902794 where: bonds (distance) C4'-P energy: -134.671 bonds (distance) P-C4' energy: -140.207 flat angles C4'-P-C4' energy: -157.912 flat angles P-C4'-P energy: -96.703 tors. eta vs tors. theta energy: -161.410 Dist. restrs. and SS energy: -162.000 (S_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: 230 Temperature: 1.250000 Total energy: -2087.113856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.113856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.313856 (E_RNA) where: Base-Base interactions energy: -1272.449 where: short stacking energy: -548.748 Base-Backbone interact. energy: 4.698 local terms energy: -637.562159 where: bonds (distance) C4'-P energy: -135.377 bonds (distance) P-C4' energy: -142.603 flat angles C4'-P-C4' energy: -139.223 flat angles P-C4'-P energy: -101.180 tors. eta vs tors. theta energy: -119.179 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1871.954736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.954736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.554736 (E_RNA) where: Base-Base interactions energy: -1117.162 where: short stacking energy: -468.843 Base-Backbone interact. energy: 2.998 local terms energy: -572.389896 where: bonds (distance) C4'-P energy: -147.152 bonds (distance) P-C4' energy: -132.245 flat angles C4'-P-C4' energy: -133.223 flat angles P-C4'-P energy: -81.535 tors. eta vs tors. theta energy: -78.234 Dist. restrs. and SS energy: -185.400 (S_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: 230 Temperature: 1.350000 Total energy: -1458.492255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1458.492255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1278.492255 (E_RNA) where: Base-Base interactions energy: -786.974 where: short stacking energy: -368.303 Base-Backbone interact. energy: 5.165 local terms energy: -496.684072 where: bonds (distance) C4'-P energy: -124.554 bonds (distance) P-C4' energy: -124.828 flat angles C4'-P-C4' energy: -146.318 flat angles P-C4'-P energy: -67.314 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -3334.971226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3334.971226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.371226 (E_RNA) where: Base-Base interactions energy: -2235.122 where: short stacking energy: -944.298 Base-Backbone interact. energy: -2.746 local terms energy: -913.502702 where: bonds (distance) C4'-P energy: -160.284 bonds (distance) P-C4' energy: -162.647 flat angles C4'-P-C4' energy: -191.855 flat angles P-C4'-P energy: -119.826 tors. eta vs tors. theta energy: -278.891 Dist. restrs. and SS energy: -183.600 (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: 231 Temperature: 0.950000 Total energy: -3101.548137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.748137 (E_RNA) where: Base-Base interactions energy: -2054.660 where: short stacking energy: -861.485 Base-Backbone interact. energy: -3.106 local terms energy: -861.982162 where: bonds (distance) C4'-P energy: -148.290 bonds (distance) P-C4' energy: -161.662 flat angles C4'-P-C4' energy: -183.581 flat angles P-C4'-P energy: -126.606 tors. eta vs tors. theta energy: -241.844 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -3046.498540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.498540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.698540 (E_RNA) where: Base-Base interactions energy: -2026.166 where: short stacking energy: -866.968 Base-Backbone interact. energy: -4.021 local terms energy: -843.511250 where: bonds (distance) C4'-P energy: -165.889 bonds (distance) P-C4' energy: -143.915 flat angles C4'-P-C4' energy: -183.824 flat angles P-C4'-P energy: -114.272 tors. eta vs tors. theta energy: -235.612 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2935.221433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.221433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.821433 (E_RNA) where: Base-Base interactions energy: -1951.120 where: short stacking energy: -814.426 Base-Backbone interact. energy: 0.053 local terms energy: -807.754399 where: bonds (distance) C4'-P energy: -149.799 bonds (distance) P-C4' energy: -142.432 flat angles C4'-P-C4' energy: -170.845 flat angles P-C4'-P energy: -115.601 tors. eta vs tors. theta energy: -229.078 Dist. restrs. and SS energy: -176.400 (S_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: 231 Temperature: 1.100000 Total energy: -2646.357206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.357206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.757206 (E_RNA) where: Base-Base interactions energy: -1705.122 where: short stacking energy: -714.071 Base-Backbone interact. energy: 0.571 local terms energy: -767.206212 where: bonds (distance) C4'-P energy: -135.142 bonds (distance) P-C4' energy: -153.173 flat angles C4'-P-C4' energy: -145.662 flat angles P-C4'-P energy: -134.763 tors. eta vs tors. theta energy: -198.466 Dist. restrs. and SS energy: -174.600 (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: 231 Temperature: 1.150000 Total energy: -2494.100882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.700882 (E_RNA) where: Base-Base interactions energy: -1589.032 where: short stacking energy: -655.660 Base-Backbone interact. energy: -3.629 local terms energy: -716.040068 where: bonds (distance) C4'-P energy: -158.139 bonds (distance) P-C4' energy: -142.852 flat angles C4'-P-C4' energy: -156.777 flat angles P-C4'-P energy: -98.422 tors. eta vs tors. theta energy: -159.849 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2466.158594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.158594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.358594 (E_RNA) where: Base-Base interactions energy: -1579.912 where: short stacking energy: -665.234 Base-Backbone interact. energy: -0.949 local terms energy: -721.497287 where: bonds (distance) C4'-P energy: -138.020 bonds (distance) P-C4' energy: -143.723 flat angles C4'-P-C4' energy: -158.067 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -184.667 Dist. restrs. and SS energy: -163.800 (S_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: 231 Temperature: 1.250000 Total energy: -2051.445621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.445621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.045621 (E_RNA) where: Base-Base interactions energy: -1260.740 where: short stacking energy: -560.400 Base-Backbone interact. energy: -4.212 local terms energy: -601.093748 where: bonds (distance) C4'-P energy: -132.521 bonds (distance) P-C4' energy: -138.790 flat angles C4'-P-C4' energy: -132.147 flat angles P-C4'-P energy: -74.057 tors. eta vs tors. theta energy: -123.579 Dist. restrs. and SS energy: -185.400 (S_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: 231 Temperature: 1.300000 Total energy: -1885.879602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.479602 (E_RNA) where: Base-Base interactions energy: -1121.903 where: short stacking energy: -493.527 Base-Backbone interact. energy: -5.642 local terms energy: -581.934815 where: bonds (distance) C4'-P energy: -126.516 bonds (distance) P-C4' energy: -125.911 flat angles C4'-P-C4' energy: -155.578 flat angles P-C4'-P energy: -87.229 tors. eta vs tors. theta energy: -86.700 Dist. restrs. and SS energy: -176.400 (S_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: 231 Temperature: 1.350000 Total energy: -1513.207862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.207862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.607862 (E_RNA) where: Base-Base interactions energy: -829.188 where: short stacking energy: -370.428 Base-Backbone interact. energy: -1.333 local terms energy: -499.087474 where: bonds (distance) C4'-P energy: -109.520 bonds (distance) P-C4' energy: -143.860 flat angles C4'-P-C4' energy: -129.962 flat angles P-C4'-P energy: -68.028 tors. eta vs tors. theta energy: -47.718 Dist. restrs. and SS energy: -183.600 (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: 232 Temperature: 0.900000 Total energy: -3310.244104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.244104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.844104 (E_RNA) where: Base-Base interactions energy: -2185.468 where: short stacking energy: -911.178 Base-Backbone interact. energy: -5.613 local terms energy: -933.763659 where: bonds (distance) C4'-P energy: -158.758 bonds (distance) P-C4' energy: -182.415 flat angles C4'-P-C4' energy: -197.609 flat angles P-C4'-P energy: -123.476 tors. eta vs tors. theta energy: -271.506 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -3107.265208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3107.265208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.265208 (E_RNA) where: Base-Base interactions energy: -2029.303 where: short stacking energy: -850.715 Base-Backbone interact. energy: -3.160 local terms energy: -894.802208 where: bonds (distance) C4'-P energy: -158.472 bonds (distance) P-C4' energy: -167.777 flat angles C4'-P-C4' energy: -180.474 flat angles P-C4'-P energy: -142.026 tors. eta vs tors. theta energy: -246.052 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -3085.086277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.086277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.686277 (E_RNA) where: Base-Base interactions energy: -2059.037 where: short stacking energy: -884.198 Base-Backbone interact. energy: 0.027 local terms energy: -858.676674 where: bonds (distance) C4'-P energy: -155.145 bonds (distance) P-C4' energy: -153.612 flat angles C4'-P-C4' energy: -178.163 flat angles P-C4'-P energy: -146.942 tors. eta vs tors. theta energy: -224.814 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. 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: -2971.581057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.581057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.181057 (E_RNA) where: Base-Base interactions energy: -1986.424 where: short stacking energy: -835.283 Base-Backbone interact. energy: -4.751 local terms energy: -804.005372 where: bonds (distance) C4'-P energy: -160.506 bonds (distance) P-C4' energy: -132.411 flat angles C4'-P-C4' energy: -180.264 flat angles P-C4'-P energy: -102.899 tors. eta vs tors. theta energy: -227.925 Dist. restrs. and SS energy: -176.400 (S_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: 232 Temperature: 1.100000 Total energy: -2724.634082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.634082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.234082 (E_RNA) where: Base-Base interactions energy: -1773.323 where: short stacking energy: -737.338 Base-Backbone interact. energy: 0.306 local terms energy: -775.216824 where: bonds (distance) C4'-P energy: -130.947 bonds (distance) P-C4' energy: -156.997 flat angles C4'-P-C4' energy: -159.562 flat angles P-C4'-P energy: -121.980 tors. eta vs tors. theta energy: -205.731 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2456.286384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.286384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.486384 (E_RNA) where: Base-Base interactions energy: -1564.050 where: short stacking energy: -650.820 Base-Backbone interact. energy: -2.567 local terms energy: -707.869573 where: bonds (distance) C4'-P energy: -131.411 bonds (distance) P-C4' energy: -158.359 flat angles C4'-P-C4' energy: -157.321 flat angles P-C4'-P energy: -111.017 tors. eta vs tors. theta energy: -149.762 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2475.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.033627 (E_RNA) where: Base-Base interactions energy: -1626.625 where: short stacking energy: -681.250 Base-Backbone interact. energy: -4.671 local terms energy: -678.738050 where: bonds (distance) C4'-P energy: -119.317 bonds (distance) P-C4' energy: -152.826 flat angles C4'-P-C4' energy: -141.899 flat angles P-C4'-P energy: -88.492 tors. eta vs tors. theta energy: -176.204 Dist. restrs. and SS energy: -165.600 (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: 232 Temperature: 1.250000 Total energy: -2029.850650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.850650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.250650 (E_RNA) where: Base-Base interactions energy: -1228.141 where: short stacking energy: -547.467 Base-Backbone interact. energy: 0.198 local terms energy: -618.307606 where: bonds (distance) C4'-P energy: -121.198 bonds (distance) P-C4' energy: -147.843 flat angles C4'-P-C4' energy: -138.891 flat angles P-C4'-P energy: -92.970 tors. eta vs tors. theta energy: -117.406 Dist. restrs. and SS energy: -183.600 (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: 232 Temperature: 1.300000 Total energy: -1867.748114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.748114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.348114 (E_RNA) where: Base-Base interactions energy: -1131.282 where: short stacking energy: -492.597 Base-Backbone interact. energy: -1.074 local terms energy: -558.991374 where: bonds (distance) C4'-P energy: -118.416 bonds (distance) P-C4' energy: -133.194 flat angles C4'-P-C4' energy: -134.043 flat angles P-C4'-P energy: -91.276 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: -176.400 (S_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: 232 Temperature: 1.350000 Total energy: -1518.829289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.829289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1337.029289 (E_RNA) where: Base-Base interactions energy: -812.924 where: short stacking energy: -398.750 Base-Backbone interact. energy: 1.143 local terms energy: -525.248316 where: bonds (distance) C4'-P energy: -123.130 bonds (distance) P-C4' energy: -125.656 flat angles C4'-P-C4' energy: -134.132 flat angles P-C4'-P energy: -72.243 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -3329.617756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3329.617756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.217756 (E_RNA) where: Base-Base interactions energy: -2209.377 where: short stacking energy: -940.610 Base-Backbone interact. energy: -3.735 local terms energy: -931.106159 where: bonds (distance) C4'-P energy: -161.960 bonds (distance) P-C4' energy: -167.505 flat angles C4'-P-C4' energy: -191.865 flat angles P-C4'-P energy: -138.037 tors. eta vs tors. theta energy: -271.738 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -3151.368988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.368988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.368988 (E_RNA) where: Base-Base interactions energy: -2090.870 where: short stacking energy: -885.457 Base-Backbone interact. energy: -1.141 local terms energy: -879.358841 where: bonds (distance) C4'-P energy: -163.159 bonds (distance) P-C4' energy: -154.898 flat angles C4'-P-C4' energy: -185.967 flat angles P-C4'-P energy: -126.648 tors. eta vs tors. theta energy: -248.686 Dist. restrs. and SS energy: -180.000 (S_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: 233 Temperature: 1.000000 Total energy: -3066.411162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.411162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.611162 (E_RNA) where: Base-Base interactions energy: -2027.995 where: short stacking energy: -866.000 Base-Backbone interact. energy: -0.086 local terms energy: -865.530258 where: bonds (distance) C4'-P energy: -162.604 bonds (distance) P-C4' energy: -159.412 flat angles C4'-P-C4' energy: -180.497 flat angles P-C4'-P energy: -113.193 tors. eta vs tors. theta energy: -249.823 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2985.994890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.994890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.194890 (E_RNA) where: Base-Base interactions energy: -2004.755 where: short stacking energy: -833.966 Base-Backbone interact. energy: -1.012 local terms energy: -807.427630 where: bonds (distance) C4'-P energy: -157.069 bonds (distance) P-C4' energy: -149.348 flat angles C4'-P-C4' energy: -177.929 flat angles P-C4'-P energy: -103.061 tors. eta vs tors. theta energy: -220.020 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2696.578348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.578348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.578348 (E_RNA) where: Base-Base interactions energy: -1739.759 where: short stacking energy: -731.879 Base-Backbone interact. energy: 1.181 local terms energy: -786.999973 where: bonds (distance) C4'-P energy: -151.573 bonds (distance) P-C4' energy: -153.812 flat angles C4'-P-C4' energy: -168.698 flat angles P-C4'-P energy: -114.265 tors. eta vs tors. theta energy: -198.651 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2647.150119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.150119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.350119 (E_RNA) where: Base-Base interactions energy: -1712.048 where: short stacking energy: -707.406 Base-Backbone interact. energy: -0.235 local terms energy: -771.067864 where: bonds (distance) C4'-P energy: -142.416 bonds (distance) P-C4' energy: -149.084 flat angles C4'-P-C4' energy: -165.093 flat angles P-C4'-P energy: -118.734 tors. eta vs tors. theta energy: -195.740 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2448.028272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.028272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.428272 (E_RNA) where: Base-Base interactions energy: -1555.623 where: short stacking energy: -676.179 Base-Backbone interact. energy: 1.351 local terms energy: -710.156948 where: bonds (distance) C4'-P energy: -141.420 bonds (distance) P-C4' energy: -164.118 flat angles C4'-P-C4' energy: -155.689 flat angles P-C4'-P energy: -84.195 tors. eta vs tors. theta energy: -164.736 Dist. restrs. and SS energy: -183.600 (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: 233 Temperature: 1.250000 Total energy: -2138.020931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.020931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.420931 (E_RNA) where: Base-Base interactions energy: -1291.242 where: short stacking energy: -565.662 Base-Backbone interact. energy: 4.910 local terms energy: -668.088526 where: bonds (distance) C4'-P energy: -137.031 bonds (distance) P-C4' energy: -137.806 flat angles C4'-P-C4' energy: -160.489 flat angles P-C4'-P energy: -104.854 tors. eta vs tors. theta energy: -127.908 Dist. restrs. and SS energy: -183.600 (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: 233 Temperature: 1.300000 Total energy: -1855.288754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.288754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.288754 (E_RNA) where: Base-Base interactions energy: -1117.316 where: short stacking energy: -463.605 Base-Backbone interact. energy: 2.201 local terms energy: -560.173728 where: bonds (distance) C4'-P energy: -128.296 bonds (distance) P-C4' energy: -143.621 flat angles C4'-P-C4' energy: -133.117 flat angles P-C4'-P energy: -82.455 tors. eta vs tors. theta energy: -72.685 Dist. restrs. and SS energy: -180.000 (S_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: 233 Temperature: 1.350000 Total energy: -1488.324209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.324209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1301.124209 (E_RNA) where: Base-Base interactions energy: -795.052 where: short stacking energy: -395.221 Base-Backbone interact. energy: -0.423 local terms energy: -505.649228 where: bonds (distance) C4'-P energy: -99.483 bonds (distance) P-C4' energy: -133.824 flat angles C4'-P-C4' energy: -133.185 flat angles P-C4'-P energy: -81.036 tors. eta vs tors. theta energy: -58.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -3366.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3366.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.030279 (E_RNA) where: Base-Base interactions energy: -2248.839 where: short stacking energy: -920.789 Base-Backbone interact. energy: -3.726 local terms energy: -930.465225 where: bonds (distance) C4'-P energy: -179.638 bonds (distance) P-C4' energy: -148.331 flat angles C4'-P-C4' energy: -190.087 flat angles P-C4'-P energy: -141.347 tors. eta vs tors. theta energy: -271.063 Dist. restrs. and SS energy: -183.600 (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: 234 Temperature: 0.950000 Total energy: -3174.698803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.698803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.498803 (E_RNA) where: Base-Base interactions energy: -2125.277 where: short stacking energy: -893.679 Base-Backbone interact. energy: -3.105 local terms energy: -868.117466 where: bonds (distance) C4'-P energy: -149.814 bonds (distance) P-C4' energy: -153.968 flat angles C4'-P-C4' energy: -191.741 flat angles P-C4'-P energy: -134.536 tors. eta vs tors. theta energy: -238.059 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -3085.845023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.845023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.045023 (E_RNA) where: Base-Base interactions energy: -2049.910 where: short stacking energy: -860.556 Base-Backbone interact. energy: 0.450 local terms energy: -863.585581 where: bonds (distance) C4'-P energy: -156.698 bonds (distance) P-C4' energy: -167.501 flat angles C4'-P-C4' energy: -189.384 flat angles P-C4'-P energy: -109.090 tors. eta vs tors. theta energy: -240.913 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2993.685016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.685016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.485016 (E_RNA) where: Base-Base interactions energy: -2026.600 where: short stacking energy: -845.420 Base-Backbone interact. energy: -1.171 local terms energy: -787.713066 where: bonds (distance) C4'-P energy: -163.515 bonds (distance) P-C4' energy: -133.050 flat angles C4'-P-C4' energy: -161.948 flat angles P-C4'-P energy: -111.036 tors. eta vs tors. theta energy: -218.164 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2632.866719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.866719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.066719 (E_RNA) where: Base-Base interactions energy: -1698.507 where: short stacking energy: -731.216 Base-Backbone interact. energy: -3.755 local terms energy: -757.805469 where: bonds (distance) C4'-P energy: -129.514 bonds (distance) P-C4' energy: -151.442 flat angles C4'-P-C4' energy: -169.851 flat angles P-C4'-P energy: -111.417 tors. eta vs tors. theta energy: -195.582 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2608.923754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.923754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.723754 (E_RNA) where: Base-Base interactions energy: -1672.510 where: short stacking energy: -717.417 Base-Backbone interact. energy: -2.376 local terms energy: -773.838019 where: bonds (distance) C4'-P energy: -131.247 bonds (distance) P-C4' energy: -149.557 flat angles C4'-P-C4' energy: -185.598 flat angles P-C4'-P energy: -117.990 tors. eta vs tors. theta energy: -189.446 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2458.674832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.674832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.474832 (E_RNA) where: Base-Base interactions energy: -1548.406 where: short stacking energy: -681.444 Base-Backbone interact. energy: -4.812 local terms energy: -718.256432 where: bonds (distance) C4'-P energy: -127.490 bonds (distance) P-C4' energy: -142.828 flat angles C4'-P-C4' energy: -154.019 flat angles P-C4'-P energy: -118.791 tors. eta vs tors. theta energy: -175.128 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2086.217928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.217928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.817928 (E_RNA) where: Base-Base interactions energy: -1259.184 where: short stacking energy: -539.870 Base-Backbone interact. energy: -3.777 local terms energy: -637.856938 where: bonds (distance) C4'-P energy: -151.139 bonds (distance) P-C4' energy: -122.079 flat angles C4'-P-C4' energy: -147.012 flat angles P-C4'-P energy: -108.129 tors. eta vs tors. theta energy: -109.497 Dist. restrs. and SS energy: -185.400 (S_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: 234 Temperature: 1.300000 Total energy: -1864.933842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.933842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.533842 (E_RNA) where: Base-Base interactions energy: -1151.978 where: short stacking energy: -468.817 Base-Backbone interact. energy: 2.824 local terms energy: -530.380055 where: bonds (distance) C4'-P energy: -117.964 bonds (distance) P-C4' energy: -137.012 flat angles C4'-P-C4' energy: -131.705 flat angles P-C4'-P energy: -76.094 tors. eta vs tors. theta energy: -67.605 Dist. restrs. and SS energy: -185.400 (S_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: 234 Temperature: 1.350000 Total energy: -1572.469928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.469928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.069928 (E_RNA) where: Base-Base interactions energy: -847.636 where: short stacking energy: -399.095 Base-Backbone interact. energy: 7.086 local terms energy: -555.519568 where: bonds (distance) C4'-P energy: -135.939 bonds (distance) P-C4' energy: -133.954 flat angles C4'-P-C4' energy: -137.021 flat angles P-C4'-P energy: -82.556 tors. eta vs tors. theta energy: -66.051 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -3354.154879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3354.154879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.754879 (E_RNA) where: Base-Base interactions energy: -2218.295 where: short stacking energy: -917.048 Base-Backbone interact. energy: -2.083 local terms energy: -948.377180 where: bonds (distance) C4'-P energy: -174.308 bonds (distance) P-C4' energy: -180.866 flat angles C4'-P-C4' energy: -188.460 flat angles P-C4'-P energy: -132.063 tors. eta vs tors. theta energy: -272.680 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -3136.596376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.596376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.196376 (E_RNA) where: Base-Base interactions energy: -2099.581 where: short stacking energy: -850.720 Base-Backbone interact. energy: -0.444 local terms energy: -860.171715 where: bonds (distance) C4'-P energy: -157.544 bonds (distance) P-C4' energy: -150.607 flat angles C4'-P-C4' energy: -190.193 flat angles P-C4'-P energy: -124.040 tors. eta vs tors. theta energy: -237.788 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -3082.775799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.775799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.775799 (E_RNA) where: Base-Base interactions energy: -2044.468 where: short stacking energy: -858.973 Base-Backbone interact. energy: -4.675 local terms energy: -862.632875 where: bonds (distance) C4'-P energy: -160.761 bonds (distance) P-C4' energy: -163.526 flat angles C4'-P-C4' energy: -181.705 flat angles P-C4'-P energy: -117.230 tors. eta vs tors. theta energy: -239.412 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2945.156209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.156209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.756209 (E_RNA) where: Base-Base interactions energy: -1970.788 where: short stacking energy: -790.463 Base-Backbone interact. energy: -5.048 local terms energy: -792.920734 where: bonds (distance) C4'-P energy: -141.371 bonds (distance) P-C4' energy: -169.770 flat angles C4'-P-C4' energy: -166.680 flat angles P-C4'-P energy: -113.342 tors. eta vs tors. theta energy: -201.758 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2670.498715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.498715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.298715 (E_RNA) where: Base-Base interactions energy: -1711.303 where: short stacking energy: -717.808 Base-Backbone interact. energy: -4.156 local terms energy: -776.838994 where: bonds (distance) C4'-P energy: -146.931 bonds (distance) P-C4' energy: -149.730 flat angles C4'-P-C4' energy: -173.798 flat angles P-C4'-P energy: -107.930 tors. eta vs tors. theta energy: -198.450 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2605.218277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.218277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.418277 (E_RNA) where: Base-Base interactions energy: -1702.262 where: short stacking energy: -723.762 Base-Backbone interact. energy: -1.980 local terms energy: -737.176834 where: bonds (distance) C4'-P energy: -143.052 bonds (distance) P-C4' energy: -150.495 flat angles C4'-P-C4' energy: -155.882 flat angles P-C4'-P energy: -116.106 tors. eta vs tors. theta energy: -171.642 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2447.010835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.010835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.010835 (E_RNA) where: Base-Base interactions energy: -1570.237 where: short stacking energy: -695.270 Base-Backbone interact. energy: -0.680 local terms energy: -696.093633 where: bonds (distance) C4'-P energy: -130.712 bonds (distance) P-C4' energy: -133.360 flat angles C4'-P-C4' energy: -156.277 flat angles P-C4'-P energy: -105.536 tors. eta vs tors. theta energy: -170.209 Dist. restrs. and SS energy: -180.000 (S_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: 235 Temperature: 1.250000 Total energy: -2065.852136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.852136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.652136 (E_RNA) where: Base-Base interactions energy: -1208.467 where: short stacking energy: -559.549 Base-Backbone interact. energy: -2.506 local terms energy: -667.678905 where: bonds (distance) C4'-P energy: -149.098 bonds (distance) P-C4' energy: -127.832 flat angles C4'-P-C4' energy: -159.523 flat angles P-C4'-P energy: -98.317 tors. eta vs tors. theta energy: -132.908 Dist. restrs. and SS energy: -187.200 (S_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: 235 Temperature: 1.300000 Total energy: -1852.256025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.256025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.456025 (E_RNA) where: Base-Base interactions energy: -1090.499 where: short stacking energy: -497.811 Base-Backbone interact. energy: -3.484 local terms energy: -576.472800 where: bonds (distance) C4'-P energy: -138.571 bonds (distance) P-C4' energy: -123.354 flat angles C4'-P-C4' energy: -141.900 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -93.195 Dist. restrs. and SS energy: -181.800 (S_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: 235 Temperature: 1.350000 Total energy: -1621.982216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.982216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1452.782216 (E_RNA) where: Base-Base interactions energy: -889.159 where: short stacking energy: -421.652 Base-Backbone interact. energy: 1.972 local terms energy: -565.595592 where: bonds (distance) C4'-P energy: -139.589 bonds (distance) P-C4' energy: -145.642 flat angles C4'-P-C4' energy: -136.310 flat angles P-C4'-P energy: -77.296 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -3306.735717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3306.735717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.935717 (E_RNA) where: Base-Base interactions energy: -2205.542 where: short stacking energy: -911.911 Base-Backbone interact. energy: -2.074 local terms energy: -917.320102 where: bonds (distance) C4'-P energy: -158.943 bonds (distance) P-C4' energy: -182.929 flat angles C4'-P-C4' energy: -195.327 flat angles P-C4'-P energy: -121.616 tors. eta vs tors. theta energy: -258.505 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -3131.464938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.464938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.064938 (E_RNA) where: Base-Base interactions energy: -2085.465 where: short stacking energy: -857.352 Base-Backbone interact. energy: 5.001 local terms energy: -874.601124 where: bonds (distance) C4'-P energy: -153.104 bonds (distance) P-C4' energy: -155.729 flat angles C4'-P-C4' energy: -196.151 flat angles P-C4'-P energy: -127.864 tors. eta vs tors. theta energy: -241.753 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -3084.972625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.972625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.972625 (E_RNA) where: Base-Base interactions energy: -2057.517 where: short stacking energy: -865.502 Base-Backbone interact. energy: -3.454 local terms energy: -853.001600 where: bonds (distance) C4'-P energy: -154.355 bonds (distance) P-C4' energy: -141.215 flat angles C4'-P-C4' energy: -190.626 flat angles P-C4'-P energy: -124.787 tors. eta vs tors. theta energy: -242.017 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2962.783793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.783793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.583793 (E_RNA) where: Base-Base interactions energy: -1935.963 where: short stacking energy: -808.413 Base-Backbone interact. energy: 2.542 local terms energy: -851.162325 where: bonds (distance) C4'-P energy: -176.767 bonds (distance) P-C4' energy: -151.110 flat angles C4'-P-C4' energy: -172.266 flat angles P-C4'-P energy: -121.629 tors. eta vs tors. theta energy: -229.390 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2650.226280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.226280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.826280 (E_RNA) where: Base-Base interactions energy: -1723.968 where: short stacking energy: -745.191 Base-Backbone interact. energy: -2.389 local terms energy: -747.469013 where: bonds (distance) C4'-P energy: -155.974 bonds (distance) P-C4' energy: -136.379 flat angles C4'-P-C4' energy: -159.881 flat angles P-C4'-P energy: -100.363 tors. eta vs tors. theta energy: -194.871 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2497.011923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.011923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.411923 (E_RNA) where: Base-Base interactions energy: -1637.572 where: short stacking energy: -691.657 Base-Backbone interact. energy: -3.976 local terms energy: -689.864226 where: bonds (distance) C4'-P energy: -134.259 bonds (distance) P-C4' energy: -136.110 flat angles C4'-P-C4' energy: -152.610 flat angles P-C4'-P energy: -101.944 tors. eta vs tors. theta energy: -164.941 Dist. restrs. and SS energy: -165.600 (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: 236 Temperature: 1.200000 Total energy: -2386.490843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.490843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.690843 (E_RNA) where: Base-Base interactions energy: -1523.572 where: short stacking energy: -645.260 Base-Backbone interact. energy: -1.736 local terms energy: -679.383247 where: bonds (distance) C4'-P energy: -114.809 bonds (distance) P-C4' energy: -156.706 flat angles C4'-P-C4' energy: -150.785 flat angles P-C4'-P energy: -108.551 tors. eta vs tors. theta energy: -148.532 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2034.241288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.241288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.641288 (E_RNA) where: Base-Base interactions energy: -1199.617 where: short stacking energy: -539.755 Base-Backbone interact. energy: -4.950 local terms energy: -646.074295 where: bonds (distance) C4'-P energy: -145.636 bonds (distance) P-C4' energy: -129.156 flat angles C4'-P-C4' energy: -165.491 flat angles P-C4'-P energy: -80.690 tors. eta vs tors. theta energy: -125.101 Dist. restrs. and SS energy: -183.600 (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: 236 Temperature: 1.300000 Total energy: -1805.622869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.622869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.222869 (E_RNA) where: Base-Base interactions energy: -1071.265 where: short stacking energy: -450.022 Base-Backbone interact. energy: -3.954 local terms energy: -545.003728 where: bonds (distance) C4'-P energy: -110.080 bonds (distance) P-C4' energy: -149.444 flat angles C4'-P-C4' energy: -148.466 flat angles P-C4'-P energy: -71.335 tors. eta vs tors. theta energy: -65.679 Dist. restrs. and SS energy: -185.400 (S_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: 236 Temperature: 1.350000 Total energy: -1518.388196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.388196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1336.588196 (E_RNA) where: Base-Base interactions energy: -829.823 where: short stacking energy: -407.065 Base-Backbone interact. energy: 4.969 local terms energy: -511.734991 where: bonds (distance) C4'-P energy: -134.195 bonds (distance) P-C4' energy: -145.156 flat angles C4'-P-C4' energy: -115.028 flat angles P-C4'-P energy: -60.472 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -3308.076985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.076985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.876985 (E_RNA) where: Base-Base interactions energy: -2193.805 where: short stacking energy: -887.316 Base-Backbone interact. energy: -4.202 local terms energy: -922.870475 where: bonds (distance) C4'-P energy: -161.176 bonds (distance) P-C4' energy: -175.678 flat angles C4'-P-C4' energy: -185.966 flat angles P-C4'-P energy: -135.274 tors. eta vs tors. theta energy: -264.777 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -3113.541932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.541932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.541932 (E_RNA) where: Base-Base interactions energy: -2053.479 where: short stacking energy: -867.567 Base-Backbone interact. energy: 1.603 local terms energy: -881.666696 where: bonds (distance) C4'-P energy: -150.516 bonds (distance) P-C4' energy: -158.357 flat angles C4'-P-C4' energy: -193.276 flat angles P-C4'-P energy: -133.959 tors. eta vs tors. theta energy: -245.559 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -3068.519611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.519611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.919611 (E_RNA) where: Base-Base interactions energy: -2041.546 where: short stacking energy: -882.585 Base-Backbone interact. energy: -3.671 local terms energy: -848.702642 where: bonds (distance) C4'-P energy: -143.658 bonds (distance) P-C4' energy: -157.980 flat angles C4'-P-C4' energy: -182.494 flat angles P-C4'-P energy: -125.540 tors. eta vs tors. theta energy: -239.030 Dist. restrs. and SS energy: -174.600 (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: 237 Temperature: 1.050000 Total energy: -2973.907798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.907798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.507798 (E_RNA) where: Base-Base interactions energy: -1964.540 where: short stacking energy: -833.202 Base-Backbone interact. energy: -2.582 local terms energy: -830.385609 where: bonds (distance) C4'-P energy: -154.678 bonds (distance) P-C4' energy: -148.657 flat angles C4'-P-C4' energy: -174.448 flat angles P-C4'-P energy: -116.924 tors. eta vs tors. theta energy: -235.679 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -2668.631118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.631118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.031118 (E_RNA) where: Base-Base interactions energy: -1725.875 where: short stacking energy: -748.545 Base-Backbone interact. energy: 2.201 local terms energy: -770.356914 where: bonds (distance) C4'-P energy: -141.011 bonds (distance) P-C4' energy: -146.632 flat angles C4'-P-C4' energy: -169.531 flat angles P-C4'-P energy: -106.157 tors. eta vs tors. theta energy: -207.026 Dist. restrs. and SS energy: -174.600 (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: 237 Temperature: 1.150000 Total energy: -2526.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.136807 (E_RNA) where: Base-Base interactions energy: -1642.800 where: short stacking energy: -694.055 Base-Backbone interact. energy: -4.189 local terms energy: -723.147960 where: bonds (distance) C4'-P energy: -139.416 bonds (distance) P-C4' energy: -132.098 flat angles C4'-P-C4' energy: -155.272 flat angles P-C4'-P energy: -120.682 tors. eta vs tors. theta energy: -175.679 Dist. restrs. and SS energy: -156.600 (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: 237 Temperature: 1.200000 Total energy: -2399.042032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.042032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.442032 (E_RNA) where: Base-Base interactions energy: -1523.133 where: short stacking energy: -638.262 Base-Backbone interact. energy: -2.402 local terms energy: -698.906452 where: bonds (distance) C4'-P energy: -153.597 bonds (distance) P-C4' energy: -149.703 flat angles C4'-P-C4' energy: -162.454 flat angles P-C4'-P energy: -70.209 tors. eta vs tors. theta energy: -162.944 Dist. restrs. and SS energy: -174.600 (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: 237 Temperature: 1.250000 Total energy: -2015.194493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.194493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.594493 (E_RNA) where: Base-Base interactions energy: -1199.602 where: short stacking energy: -531.750 Base-Backbone interact. energy: -2.410 local terms energy: -629.582856 where: bonds (distance) C4'-P energy: -132.064 bonds (distance) P-C4' energy: -136.438 flat angles C4'-P-C4' energy: -148.515 flat angles P-C4'-P energy: -104.754 tors. eta vs tors. theta energy: -107.812 Dist. restrs. and SS energy: -183.600 (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: 237 Temperature: 1.300000 Total energy: -1781.449207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.449207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.649207 (E_RNA) where: Base-Base interactions energy: -1025.744 where: short stacking energy: -484.968 Base-Backbone interact. energy: 4.684 local terms energy: -578.589917 where: bonds (distance) C4'-P energy: -151.446 bonds (distance) P-C4' energy: -149.166 flat angles C4'-P-C4' energy: -122.033 flat angles P-C4'-P energy: -73.995 tors. eta vs tors. theta energy: -81.950 Dist. restrs. and SS energy: -181.800 (S_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: 237 Temperature: 1.350000 Total energy: -1477.498748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1477.498748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1290.298748 (E_RNA) where: Base-Base interactions energy: -790.602 where: short stacking energy: -360.334 Base-Backbone interact. energy: -3.655 local terms energy: -496.041587 where: bonds (distance) C4'-P energy: -129.582 bonds (distance) P-C4' energy: -130.661 flat angles C4'-P-C4' energy: -119.163 flat angles P-C4'-P energy: -83.348 tors. eta vs tors. theta energy: -33.288 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -3325.747448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3325.747448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.547448 (E_RNA) where: Base-Base interactions energy: -2189.108 where: short stacking energy: -899.906 Base-Backbone interact. energy: -6.638 local terms energy: -942.801708 where: bonds (distance) C4'-P energy: -172.969 bonds (distance) P-C4' energy: -181.426 flat angles C4'-P-C4' energy: -195.472 flat angles P-C4'-P energy: -134.437 tors. eta vs tors. theta energy: -258.498 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -3135.015829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.015829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.015829 (E_RNA) where: Base-Base interactions energy: -2078.735 where: short stacking energy: -858.268 Base-Backbone interact. energy: -5.678 local terms energy: -870.603064 where: bonds (distance) C4'-P energy: -157.705 bonds (distance) P-C4' energy: -162.174 flat angles C4'-P-C4' energy: -188.563 flat angles P-C4'-P energy: -131.848 tors. eta vs tors. theta energy: -230.313 Dist. restrs. and SS energy: -180.000 (S_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: 238 Temperature: 1.000000 Total energy: -3096.348501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.348501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.348501 (E_RNA) where: Base-Base interactions energy: -2068.818 where: short stacking energy: -863.750 Base-Backbone interact. energy: -0.705 local terms energy: -855.825435 where: bonds (distance) C4'-P energy: -158.605 bonds (distance) P-C4' energy: -142.455 flat angles C4'-P-C4' energy: -192.527 flat angles P-C4'-P energy: -114.431 tors. eta vs tors. theta energy: -247.808 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2992.232128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.232128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.032128 (E_RNA) where: Base-Base interactions energy: -1959.022 where: short stacking energy: -818.119 Base-Backbone interact. energy: -4.310 local terms energy: -850.699503 where: bonds (distance) C4'-P energy: -157.708 bonds (distance) P-C4' energy: -156.909 flat angles C4'-P-C4' energy: -187.436 flat angles P-C4'-P energy: -113.805 tors. eta vs tors. theta energy: -234.843 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2674.722571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.722571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.122571 (E_RNA) where: Base-Base interactions energy: -1779.189 where: short stacking energy: -752.197 Base-Backbone interact. energy: 0.602 local terms energy: -730.535605 where: bonds (distance) C4'-P energy: -142.114 bonds (distance) P-C4' energy: -157.320 flat angles C4'-P-C4' energy: -159.495 flat angles P-C4'-P energy: -78.596 tors. eta vs tors. theta energy: -193.011 Dist. restrs. and SS energy: -165.600 (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: 238 Temperature: 1.150000 Total energy: -2573.588884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.588884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.988884 (E_RNA) where: Base-Base interactions energy: -1654.761 where: short stacking energy: -698.699 Base-Backbone interact. energy: -4.409 local terms energy: -739.818009 where: bonds (distance) C4'-P energy: -136.457 bonds (distance) P-C4' energy: -131.046 flat angles C4'-P-C4' energy: -178.162 flat angles P-C4'-P energy: -103.693 tors. eta vs tors. theta energy: -190.459 Dist. restrs. and SS energy: -174.600 (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: 238 Temperature: 1.200000 Total energy: -2380.552305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.552305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.152305 (E_RNA) where: Base-Base interactions energy: -1508.547 where: short stacking energy: -635.687 Base-Backbone interact. energy: -2.050 local terms energy: -684.555303 where: bonds (distance) C4'-P energy: -149.935 bonds (distance) P-C4' energy: -122.611 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -103.804 tors. eta vs tors. theta energy: -157.696 Dist. restrs. and SS energy: -185.400 (S_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: 238 Temperature: 1.250000 Total energy: -1990.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.884611 (E_RNA) where: Base-Base interactions energy: -1210.441 where: short stacking energy: -558.550 Base-Backbone interact. energy: -1.804 local terms energy: -592.639371 where: bonds (distance) C4'-P energy: -136.492 bonds (distance) P-C4' energy: -138.081 flat angles C4'-P-C4' energy: -114.567 flat angles P-C4'-P energy: -91.096 tors. eta vs tors. theta energy: -112.403 Dist. restrs. and SS energy: -185.400 (S_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: 238 Temperature: 1.300000 Total energy: -1887.407026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.407026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.007026 (E_RNA) where: Base-Base interactions energy: -1148.354 where: short stacking energy: -476.198 Base-Backbone interact. energy: -2.106 local terms energy: -551.547177 where: bonds (distance) C4'-P energy: -124.124 bonds (distance) P-C4' energy: -141.615 flat angles C4'-P-C4' energy: -143.860 flat angles P-C4'-P energy: -62.336 tors. eta vs tors. theta energy: -79.613 Dist. restrs. and SS energy: -185.400 (S_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: 238 Temperature: 1.350000 Total energy: -1414.268309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1414.268309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.468309 (E_RNA) where: Base-Base interactions energy: -796.821 where: short stacking energy: -372.675 Base-Backbone interact. energy: 4.845 local terms energy: -449.492302 where: bonds (distance) C4'-P energy: -90.133 bonds (distance) P-C4' energy: -136.399 flat angles C4'-P-C4' energy: -104.724 flat angles P-C4'-P energy: -85.409 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -3303.867937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3303.867937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.267937 (E_RNA) where: Base-Base interactions energy: -2194.562 where: short stacking energy: -921.761 Base-Backbone interact. energy: -4.017 local terms energy: -921.688193 where: bonds (distance) C4'-P energy: -179.150 bonds (distance) P-C4' energy: -151.421 flat angles C4'-P-C4' energy: -179.322 flat angles P-C4'-P energy: -145.595 tors. eta vs tors. theta energy: -266.200 Dist. restrs. and SS energy: -183.600 (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: 239 Temperature: 0.950000 Total energy: -3175.073199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3175.073199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.273199 (E_RNA) where: Base-Base interactions energy: -2103.512 where: short stacking energy: -885.287 Base-Backbone interact. energy: 0.416 local terms energy: -908.177275 where: bonds (distance) C4'-P energy: -176.150 bonds (distance) P-C4' energy: -151.023 flat angles C4'-P-C4' energy: -198.956 flat angles P-C4'-P energy: -129.768 tors. eta vs tors. theta energy: -252.279 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -3032.633398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.633398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.233398 (E_RNA) where: Base-Base interactions energy: -2022.641 where: short stacking energy: -865.812 Base-Backbone interact. energy: -4.133 local terms energy: -829.459321 where: bonds (distance) C4'-P energy: -144.319 bonds (distance) P-C4' energy: -163.092 flat angles C4'-P-C4' energy: -163.118 flat angles P-C4'-P energy: -114.313 tors. eta vs tors. theta energy: -244.618 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2960.928952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.928952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.728952 (E_RNA) where: Base-Base interactions energy: -1973.181 where: short stacking energy: -823.650 Base-Backbone interact. energy: -3.566 local terms energy: -805.981815 where: bonds (distance) C4'-P energy: -149.176 bonds (distance) P-C4' energy: -141.023 flat angles C4'-P-C4' energy: -177.494 flat angles P-C4'-P energy: -109.492 tors. eta vs tors. theta energy: -228.797 Dist. restrs. and SS energy: -178.200 (S_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: 239 Temperature: 1.100000 Total energy: -2683.391386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.391386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.591386 (E_RNA) where: Base-Base interactions energy: -1805.030 where: short stacking energy: -752.272 Base-Backbone interact. energy: 3.999 local terms energy: -718.560095 where: bonds (distance) C4'-P energy: -126.897 bonds (distance) P-C4' energy: -134.222 flat angles C4'-P-C4' energy: -152.183 flat angles P-C4'-P energy: -118.915 tors. eta vs tors. theta energy: -186.344 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2558.906373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.906373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.706373 (E_RNA) where: Base-Base interactions energy: -1663.354 where: short stacking energy: -715.805 Base-Backbone interact. energy: -2.666 local terms energy: -714.686179 where: bonds (distance) C4'-P energy: -129.908 bonds (distance) P-C4' energy: -139.145 flat angles C4'-P-C4' energy: -176.652 flat angles P-C4'-P energy: -89.917 tors. eta vs tors. theta energy: -179.065 Dist. restrs. and SS energy: -178.200 (S_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: 239 Temperature: 1.200000 Total energy: -2431.309585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.309585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.709585 (E_RNA) where: Base-Base interactions energy: -1544.090 where: short stacking energy: -638.382 Base-Backbone interact. energy: -4.121 local terms energy: -699.498108 where: bonds (distance) C4'-P energy: -143.143 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -146.697 flat angles P-C4'-P energy: -108.120 tors. eta vs tors. theta energy: -153.886 Dist. restrs. and SS energy: -183.600 (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: 239 Temperature: 1.250000 Total energy: -1986.827720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.827720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.827720 (E_RNA) where: Base-Base interactions energy: -1223.149 where: short stacking energy: -540.097 Base-Backbone interact. energy: 4.987 local terms energy: -588.665708 where: bonds (distance) C4'-P energy: -125.762 bonds (distance) P-C4' energy: -148.813 flat angles C4'-P-C4' energy: -119.878 flat angles P-C4'-P energy: -86.292 tors. eta vs tors. theta energy: -107.920 Dist. restrs. and SS energy: -180.000 (S_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: 239 Temperature: 1.300000 Total energy: -1925.887971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.887971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.487971 (E_RNA) where: Base-Base interactions energy: -1205.692 where: short stacking energy: -517.715 Base-Backbone interact. energy: 8.611 local terms energy: -543.406963 where: bonds (distance) C4'-P energy: -120.366 bonds (distance) P-C4' energy: -115.938 flat angles C4'-P-C4' energy: -140.930 flat angles P-C4'-P energy: -77.557 tors. eta vs tors. theta energy: -88.617 Dist. restrs. and SS energy: -185.400 (S_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: 239 Temperature: 1.350000 Total energy: -1438.545673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1438.545673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.745673 (E_RNA) where: Base-Base interactions energy: -779.633 where: short stacking energy: -382.586 Base-Backbone interact. energy: 1.237 local terms energy: -478.348854 where: bonds (distance) C4'-P energy: -127.054 bonds (distance) P-C4' energy: -117.302 flat angles C4'-P-C4' energy: -110.086 flat angles P-C4'-P energy: -78.855 tors. eta vs tors. theta energy: -45.052 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -3316.946203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.946203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.746203 (E_RNA) where: Base-Base interactions energy: -2216.098 where: short stacking energy: -928.881 Base-Backbone interact. energy: -8.641 local terms energy: -905.007279 where: bonds (distance) C4'-P energy: -155.155 bonds (distance) P-C4' energy: -160.338 flat angles C4'-P-C4' energy: -194.568 flat angles P-C4'-P energy: -136.059 tors. eta vs tors. theta energy: -258.888 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -3150.143789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.143789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2977.343789 (E_RNA) where: Base-Base interactions energy: -2120.196 where: short stacking energy: -875.282 Base-Backbone interact. energy: -1.118 local terms energy: -856.029901 where: bonds (distance) C4'-P energy: -141.313 bonds (distance) P-C4' energy: -168.346 flat angles C4'-P-C4' energy: -191.122 flat angles P-C4'-P energy: -111.165 tors. eta vs tors. theta energy: -244.084 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -3068.963210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.963210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.963210 (E_RNA) where: Base-Base interactions energy: -2026.160 where: short stacking energy: -841.484 Base-Backbone interact. energy: -4.243 local terms energy: -858.560686 where: bonds (distance) C4'-P energy: -153.178 bonds (distance) P-C4' energy: -158.562 flat angles C4'-P-C4' energy: -182.127 flat angles P-C4'-P energy: -117.372 tors. eta vs tors. theta energy: -247.322 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2927.837187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.837187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.237187 (E_RNA) where: Base-Base interactions energy: -1942.796 where: short stacking energy: -804.545 Base-Backbone interact. energy: -3.375 local terms energy: -807.066055 where: bonds (distance) C4'-P energy: -159.945 bonds (distance) P-C4' energy: -159.442 flat angles C4'-P-C4' energy: -157.652 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -227.392 Dist. restrs. and SS energy: -174.600 (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: 240 Temperature: 1.100000 Total energy: -2682.874968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.874968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.874968 (E_RNA) where: Base-Base interactions energy: -1762.895 where: short stacking energy: -753.560 Base-Backbone interact. energy: -4.443 local terms energy: -753.536454 where: bonds (distance) C4'-P energy: -135.133 bonds (distance) P-C4' energy: -141.354 flat angles C4'-P-C4' energy: -167.666 flat angles P-C4'-P energy: -113.026 tors. eta vs tors. theta energy: -196.358 Dist. restrs. and SS energy: -162.000 (S_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: 240 Temperature: 1.150000 Total energy: -2508.502752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.502752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.102752 (E_RNA) where: Base-Base interactions energy: -1612.997 where: short stacking energy: -675.383 Base-Backbone interact. energy: -2.069 local terms energy: -717.036810 where: bonds (distance) C4'-P energy: -158.448 bonds (distance) P-C4' energy: -148.624 flat angles C4'-P-C4' energy: -153.378 flat angles P-C4'-P energy: -102.184 tors. eta vs tors. theta energy: -154.403 Dist. restrs. and SS energy: -176.400 (S_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: 240 Temperature: 1.200000 Total energy: -2456.022446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.022446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.622446 (E_RNA) where: Base-Base interactions energy: -1559.542 where: short stacking energy: -678.460 Base-Backbone interact. energy: 0.780 local terms energy: -711.861191 where: bonds (distance) C4'-P energy: -128.024 bonds (distance) P-C4' energy: -133.892 flat angles C4'-P-C4' energy: -146.114 flat angles P-C4'-P energy: -133.079 tors. eta vs tors. theta energy: -170.753 Dist. restrs. and SS energy: -185.400 (S_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: 240 Temperature: 1.250000 Total energy: -2027.632929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.632929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.032929 (E_RNA) where: Base-Base interactions energy: -1222.685 where: short stacking energy: -535.390 Base-Backbone interact. energy: -0.729 local terms energy: -620.618902 where: bonds (distance) C4'-P energy: -124.797 bonds (distance) P-C4' energy: -134.935 flat angles C4'-P-C4' energy: -154.539 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -113.816 Dist. restrs. and SS energy: -183.600 (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: 240 Temperature: 1.300000 Total energy: -1843.589702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.589702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.589702 (E_RNA) where: Base-Base interactions energy: -1084.580 where: short stacking energy: -485.725 Base-Backbone interact. energy: 8.147 local terms energy: -587.156285 where: bonds (distance) C4'-P energy: -125.870 bonds (distance) P-C4' energy: -138.835 flat angles C4'-P-C4' energy: -154.849 flat angles P-C4'-P energy: -94.469 tors. eta vs tors. theta energy: -73.133 Dist. restrs. and SS energy: -180.000 (S_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: 240 Temperature: 1.350000 Total energy: -1395.616249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.616249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.816249 (E_RNA) where: Base-Base interactions energy: -751.559 where: short stacking energy: -361.721 Base-Backbone interact. energy: 0.480 local terms energy: -462.737221 where: bonds (distance) C4'-P energy: -120.381 bonds (distance) P-C4' energy: -128.096 flat angles C4'-P-C4' energy: -108.033 flat angles P-C4'-P energy: -82.300 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -3313.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.673959 (E_RNA) where: Base-Base interactions energy: -2197.122 where: short stacking energy: -922.944 Base-Backbone interact. energy: -2.023 local terms energy: -932.529110 where: bonds (distance) C4'-P energy: -167.377 bonds (distance) P-C4' energy: -166.058 flat angles C4'-P-C4' energy: -187.109 flat angles P-C4'-P energy: -145.012 tors. eta vs tors. theta energy: -266.972 Dist. restrs. and SS energy: -181.800 (S_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: 241 Temperature: 0.950000 Total energy: -3167.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.530562 (E_RNA) where: Base-Base interactions energy: -2105.058 where: short stacking energy: -891.944 Base-Backbone interact. energy: 1.116 local terms energy: -890.588620 where: bonds (distance) C4'-P energy: -160.269 bonds (distance) P-C4' energy: -161.487 flat angles C4'-P-C4' energy: -189.124 flat angles P-C4'-P energy: -129.360 tors. eta vs tors. theta energy: -250.349 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -3060.398739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.398739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.998739 (E_RNA) where: Base-Base interactions energy: -2041.663 where: short stacking energy: -839.121 Base-Backbone interact. energy: -0.602 local terms energy: -841.733967 where: bonds (distance) C4'-P energy: -140.395 bonds (distance) P-C4' energy: -165.962 flat angles C4'-P-C4' energy: -183.592 flat angles P-C4'-P energy: -109.974 tors. eta vs tors. theta energy: -241.810 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -3006.581348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.581348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.381348 (E_RNA) where: Base-Base interactions energy: -1995.030 where: short stacking energy: -807.351 Base-Backbone interact. energy: 3.205 local terms energy: -836.556500 where: bonds (distance) C4'-P energy: -135.695 bonds (distance) P-C4' energy: -158.123 flat angles C4'-P-C4' energy: -180.453 flat angles P-C4'-P energy: -125.014 tors. eta vs tors. theta energy: -237.271 Dist. restrs. and SS energy: -178.200 (S_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: 241 Temperature: 1.100000 Total energy: -2688.084830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.084830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.284830 (E_RNA) where: Base-Base interactions energy: -1761.173 where: short stacking energy: -727.124 Base-Backbone interact. energy: 3.756 local terms energy: -766.868337 where: bonds (distance) C4'-P energy: -146.919 bonds (distance) P-C4' energy: -147.682 flat angles C4'-P-C4' energy: -166.522 flat angles P-C4'-P energy: -104.094 tors. eta vs tors. theta energy: -201.651 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2534.868123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.868123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.268123 (E_RNA) where: Base-Base interactions energy: -1623.951 where: short stacking energy: -671.929 Base-Backbone interact. energy: -5.726 local terms energy: -730.590573 where: bonds (distance) C4'-P energy: -131.784 bonds (distance) P-C4' energy: -140.527 flat angles C4'-P-C4' energy: -167.885 flat angles P-C4'-P energy: -111.587 tors. eta vs tors. theta energy: -178.807 Dist. restrs. and SS energy: -174.600 (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: 241 Temperature: 1.200000 Total energy: -2427.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.625017 (E_RNA) where: Base-Base interactions energy: -1543.842 where: short stacking energy: -657.478 Base-Backbone interact. energy: 1.234 local terms energy: -701.016546 where: bonds (distance) C4'-P energy: -144.829 bonds (distance) P-C4' energy: -152.436 flat angles C4'-P-C4' energy: -146.039 flat angles P-C4'-P energy: -94.198 tors. eta vs tors. theta energy: -163.514 Dist. restrs. and SS energy: -183.600 (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: 241 Temperature: 1.250000 Total energy: -2039.233118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.233118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.033118 (E_RNA) where: Base-Base interactions energy: -1204.270 where: short stacking energy: -556.611 Base-Backbone interact. energy: -1.295 local terms energy: -655.468175 where: bonds (distance) C4'-P energy: -153.761 bonds (distance) P-C4' energy: -158.992 flat angles C4'-P-C4' energy: -132.601 flat angles P-C4'-P energy: -93.712 tors. eta vs tors. theta energy: -116.402 Dist. restrs. and SS energy: -178.200 (S_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: 241 Temperature: 1.300000 Total energy: -1805.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.504462 (E_RNA) where: Base-Base interactions energy: -1056.277 where: short stacking energy: -451.448 Base-Backbone interact. energy: -0.372 local terms energy: -568.855614 where: bonds (distance) C4'-P energy: -142.486 bonds (distance) P-C4' energy: -136.310 flat angles C4'-P-C4' energy: -117.861 flat angles P-C4'-P energy: -85.031 tors. eta vs tors. theta energy: -87.167 Dist. restrs. and SS energy: -180.000 (S_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: 241 Temperature: 1.350000 Total energy: -1391.795305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1391.795305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1209.995305 (E_RNA) where: Base-Base interactions energy: -750.224 where: short stacking energy: -381.212 Base-Backbone interact. energy: 1.631 local terms energy: -461.402721 where: bonds (distance) C4'-P energy: -104.088 bonds (distance) P-C4' energy: -117.533 flat angles C4'-P-C4' energy: -124.827 flat angles P-C4'-P energy: -69.910 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -3319.585742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.385742 (E_RNA) where: Base-Base interactions energy: -2181.651 where: short stacking energy: -935.923 Base-Backbone interact. energy: -4.329 local terms energy: -946.405774 where: bonds (distance) C4'-P energy: -160.092 bonds (distance) P-C4' energy: -177.939 flat angles C4'-P-C4' energy: -192.832 flat angles P-C4'-P energy: -148.801 tors. eta vs tors. theta energy: -266.741 Dist. restrs. and SS energy: -187.200 (S_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: 242 Temperature: 0.950000 Total energy: -3173.859605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3173.859605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.859605 (E_RNA) where: Base-Base interactions energy: -2117.606 where: short stacking energy: -876.709 Base-Backbone interact. energy: 1.798 local terms energy: -887.052108 where: bonds (distance) C4'-P energy: -158.425 bonds (distance) P-C4' energy: -156.087 flat angles C4'-P-C4' energy: -197.006 flat angles P-C4'-P energy: -123.766 tors. eta vs tors. theta energy: -251.769 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -3047.242418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.242418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.242418 (E_RNA) where: Base-Base interactions energy: -2021.074 where: short stacking energy: -847.416 Base-Backbone interact. energy: -4.062 local terms energy: -842.105980 where: bonds (distance) C4'-P energy: -163.888 bonds (distance) P-C4' energy: -140.299 flat angles C4'-P-C4' energy: -184.722 flat angles P-C4'-P energy: -120.291 tors. eta vs tors. theta energy: -232.906 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2986.642536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.642536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.042536 (E_RNA) where: Base-Base interactions energy: -2012.606 where: short stacking energy: -847.131 Base-Backbone interact. energy: 4.641 local terms energy: -804.077803 where: bonds (distance) C4'-P energy: -125.297 bonds (distance) P-C4' energy: -159.498 flat angles C4'-P-C4' energy: -175.193 flat angles P-C4'-P energy: -107.690 tors. eta vs tors. theta energy: -236.400 Dist. restrs. and SS energy: -174.600 (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: 242 Temperature: 1.100000 Total energy: -2715.193545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.193545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.193545 (E_RNA) where: Base-Base interactions energy: -1793.987 where: short stacking energy: -737.169 Base-Backbone interact. energy: -0.556 local terms energy: -758.650377 where: bonds (distance) C4'-P energy: -143.523 bonds (distance) P-C4' energy: -124.600 flat angles C4'-P-C4' energy: -176.396 flat angles P-C4'-P energy: -119.123 tors. eta vs tors. theta energy: -195.008 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2546.054440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.054440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.854440 (E_RNA) where: Base-Base interactions energy: -1635.603 where: short stacking energy: -712.987 Base-Backbone interact. energy: 6.348 local terms energy: -747.599529 where: bonds (distance) C4'-P energy: -147.192 bonds (distance) P-C4' energy: -137.183 flat angles C4'-P-C4' energy: -169.324 flat angles P-C4'-P energy: -99.727 tors. eta vs tors. theta energy: -194.174 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2465.064908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.064908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.464908 (E_RNA) where: Base-Base interactions energy: -1597.303 where: short stacking energy: -698.528 Base-Backbone interact. energy: 1.641 local terms energy: -694.802648 where: bonds (distance) C4'-P energy: -136.731 bonds (distance) P-C4' energy: -102.337 flat angles C4'-P-C4' energy: -163.096 flat angles P-C4'-P energy: -103.706 tors. eta vs tors. theta energy: -188.932 Dist. restrs. and SS energy: -174.600 (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: 242 Temperature: 1.250000 Total energy: -2029.121325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.121325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.721325 (E_RNA) where: Base-Base interactions energy: -1212.256 where: short stacking energy: -557.443 Base-Backbone interact. energy: -3.703 local terms energy: -636.762397 where: bonds (distance) C4'-P energy: -121.678 bonds (distance) P-C4' energy: -141.096 flat angles C4'-P-C4' energy: -152.290 flat angles P-C4'-P energy: -96.820 tors. eta vs tors. theta energy: -124.878 Dist. restrs. and SS energy: -176.400 (S_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: 242 Temperature: 1.300000 Total energy: -1914.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.856023 (E_RNA) where: Base-Base interactions energy: -1127.552 where: short stacking energy: -485.326 Base-Backbone interact. energy: -2.430 local terms energy: -602.873867 where: bonds (distance) C4'-P energy: -115.668 bonds (distance) P-C4' energy: -135.663 flat angles C4'-P-C4' energy: -152.995 flat angles P-C4'-P energy: -90.951 tors. eta vs tors. theta energy: -107.597 Dist. restrs. and SS energy: -181.800 (S_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: 242 Temperature: 1.350000 Total energy: -1390.351199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1390.351199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.351199 (E_RNA) where: Base-Base interactions energy: -717.395 where: short stacking energy: -355.841 Base-Backbone interact. energy: 3.907 local terms energy: -496.863166 where: bonds (distance) C4'-P energy: -142.228 bonds (distance) P-C4' energy: -133.756 flat angles C4'-P-C4' energy: -134.195 flat angles P-C4'-P energy: -58.220 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -3294.937928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.937928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3109.537928 (E_RNA) where: Base-Base interactions energy: -2166.394 where: short stacking energy: -926.727 Base-Backbone interact. energy: -4.301 local terms energy: -938.843418 where: bonds (distance) C4'-P energy: -161.889 bonds (distance) P-C4' energy: -176.583 flat angles C4'-P-C4' energy: -185.654 flat angles P-C4'-P energy: -137.953 tors. eta vs tors. theta energy: -276.765 Dist. restrs. and SS energy: -185.400 (S_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: 243 Temperature: 0.950000 Total energy: -3141.353782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.353782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.353782 (E_RNA) where: Base-Base interactions energy: -2076.656 where: short stacking energy: -894.725 Base-Backbone interact. energy: -2.215 local terms energy: -891.483088 where: bonds (distance) C4'-P energy: -150.751 bonds (distance) P-C4' energy: -150.183 flat angles C4'-P-C4' energy: -203.262 flat angles P-C4'-P energy: -132.144 tors. eta vs tors. theta energy: -255.144 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -3078.583763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.583763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.583763 (E_RNA) where: Base-Base interactions energy: -2040.441 where: short stacking energy: -836.594 Base-Backbone interact. energy: -6.986 local terms energy: -851.157035 where: bonds (distance) C4'-P energy: -174.112 bonds (distance) P-C4' energy: -138.930 flat angles C4'-P-C4' energy: -185.715 flat angles P-C4'-P energy: -106.802 tors. eta vs tors. theta energy: -245.598 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2976.046041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.046041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.846041 (E_RNA) where: Base-Base interactions energy: -1976.629 where: short stacking energy: -835.500 Base-Backbone interact. energy: -2.607 local terms energy: -818.610114 where: bonds (distance) C4'-P energy: -151.328 bonds (distance) P-C4' energy: -149.621 flat angles C4'-P-C4' energy: -171.296 flat angles P-C4'-P energy: -112.574 tors. eta vs tors. theta energy: -233.791 Dist. restrs. and SS energy: -178.200 (S_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: 243 Temperature: 1.100000 Total energy: -2748.987002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.987002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.187002 (E_RNA) where: Base-Base interactions energy: -1799.048 where: short stacking energy: -783.619 Base-Backbone interact. energy: -3.263 local terms energy: -782.876742 where: bonds (distance) C4'-P energy: -141.932 bonds (distance) P-C4' energy: -156.332 flat angles C4'-P-C4' energy: -169.829 flat angles P-C4'-P energy: -111.754 tors. eta vs tors. theta energy: -203.030 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2514.220594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.220594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.220594 (E_RNA) where: Base-Base interactions energy: -1603.375 where: short stacking energy: -687.030 Base-Backbone interact. energy: -3.136 local terms energy: -727.709230 where: bonds (distance) C4'-P energy: -127.303 bonds (distance) P-C4' energy: -141.738 flat angles C4'-P-C4' energy: -161.150 flat angles P-C4'-P energy: -122.877 tors. eta vs tors. theta energy: -174.640 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2454.373258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.373258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.773258 (E_RNA) where: Base-Base interactions energy: -1550.219 where: short stacking energy: -653.489 Base-Backbone interact. energy: -2.654 local terms energy: -726.900163 where: bonds (distance) C4'-P energy: -127.249 bonds (distance) P-C4' energy: -160.358 flat angles C4'-P-C4' energy: -157.116 flat angles P-C4'-P energy: -106.242 tors. eta vs tors. theta energy: -175.935 Dist. restrs. and SS energy: -174.600 (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: 243 Temperature: 1.250000 Total energy: -1975.548094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.548094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.948094 (E_RNA) where: Base-Base interactions energy: -1225.875 where: short stacking energy: -530.254 Base-Backbone interact. energy: 2.033 local terms energy: -568.106249 where: bonds (distance) C4'-P energy: -124.481 bonds (distance) P-C4' energy: -129.934 flat angles C4'-P-C4' energy: -135.774 flat angles P-C4'-P energy: -94.530 tors. eta vs tors. theta energy: -83.387 Dist. restrs. and SS energy: -183.600 (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: 243 Temperature: 1.300000 Total energy: -1941.574967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.574967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.174967 (E_RNA) where: Base-Base interactions energy: -1148.518 where: short stacking energy: -496.038 Base-Backbone interact. energy: -2.837 local terms energy: -604.820317 where: bonds (distance) C4'-P energy: -126.622 bonds (distance) P-C4' energy: -142.272 flat angles C4'-P-C4' energy: -140.358 flat angles P-C4'-P energy: -95.647 tors. eta vs tors. theta energy: -99.921 Dist. restrs. and SS energy: -185.400 (S_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: 243 Temperature: 1.350000 Total energy: -1437.973204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1437.973204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1254.373204 (E_RNA) where: Base-Base interactions energy: -774.880 where: short stacking energy: -407.635 Base-Backbone interact. energy: 3.878 local terms energy: -483.370740 where: bonds (distance) C4'-P energy: -128.252 bonds (distance) P-C4' energy: -147.032 flat angles C4'-P-C4' energy: -105.636 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: -183.600 (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: 244 Temperature: 0.900000 Total energy: -3305.019691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.019691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.819691 (E_RNA) where: Base-Base interactions energy: -2180.312 where: short stacking energy: -924.276 Base-Backbone interact. energy: -0.733 local terms energy: -936.774497 where: bonds (distance) C4'-P energy: -165.705 bonds (distance) P-C4' energy: -178.732 flat angles C4'-P-C4' energy: -194.738 flat angles P-C4'-P energy: -125.367 tors. eta vs tors. theta energy: -272.233 Dist. restrs. and SS energy: -187.200 (S_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: 244 Temperature: 0.950000 Total energy: -3146.883041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.883041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2972.283041 (E_RNA) where: Base-Base interactions energy: -2094.452 where: short stacking energy: -913.366 Base-Backbone interact. energy: -3.686 local terms energy: -874.144726 where: bonds (distance) C4'-P energy: -160.751 bonds (distance) P-C4' energy: -152.473 flat angles C4'-P-C4' energy: -184.666 flat angles P-C4'-P energy: -113.702 tors. eta vs tors. theta energy: -262.553 Dist. restrs. and SS energy: -174.600 (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: 244 Temperature: 1.000000 Total energy: -3105.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.632088 (E_RNA) where: Base-Base interactions energy: -2037.762 where: short stacking energy: -880.542 Base-Backbone interact. energy: -3.665 local terms energy: -884.204795 where: bonds (distance) C4'-P energy: -169.871 bonds (distance) P-C4' energy: -151.715 flat angles C4'-P-C4' energy: -184.602 flat angles P-C4'-P energy: -130.042 tors. eta vs tors. theta energy: -247.975 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2957.196999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.196999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.996999 (E_RNA) where: Base-Base interactions energy: -1948.088 where: short stacking energy: -784.134 Base-Backbone interact. energy: -0.226 local terms energy: -830.683285 where: bonds (distance) C4'-P energy: -136.818 bonds (distance) P-C4' energy: -169.087 flat angles C4'-P-C4' energy: -170.414 flat angles P-C4'-P energy: -123.320 tors. eta vs tors. theta energy: -231.044 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2683.731562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.731562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.331562 (E_RNA) where: Base-Base interactions energy: -1744.744 where: short stacking energy: -755.803 Base-Backbone interact. energy: -1.123 local terms energy: -752.465112 where: bonds (distance) C4'-P energy: -163.031 bonds (distance) P-C4' energy: -140.251 flat angles C4'-P-C4' energy: -162.116 flat angles P-C4'-P energy: -103.959 tors. eta vs tors. theta energy: -183.109 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2625.104190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.104190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.304190 (E_RNA) where: Base-Base interactions energy: -1702.146 where: short stacking energy: -726.665 Base-Backbone interact. energy: -6.040 local terms energy: -753.118080 where: bonds (distance) C4'-P energy: -138.683 bonds (distance) P-C4' energy: -150.419 flat angles C4'-P-C4' energy: -168.473 flat angles P-C4'-P energy: -107.494 tors. eta vs tors. theta energy: -188.049 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. 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: -2440.068788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.068788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.868788 (E_RNA) where: Base-Base interactions energy: -1572.680 where: short stacking energy: -688.400 Base-Backbone interact. energy: 0.057 local terms energy: -689.245417 where: bonds (distance) C4'-P energy: -129.853 bonds (distance) P-C4' energy: -145.490 flat angles C4'-P-C4' energy: -142.154 flat angles P-C4'-P energy: -99.287 tors. eta vs tors. theta energy: -172.462 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1985.260610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.260610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.460610 (E_RNA) where: Base-Base interactions energy: -1198.601 where: short stacking energy: -528.454 Base-Backbone interact. energy: 3.937 local terms energy: -608.797044 where: bonds (distance) C4'-P energy: -135.475 bonds (distance) P-C4' energy: -136.768 flat angles C4'-P-C4' energy: -158.909 flat angles P-C4'-P energy: -80.324 tors. eta vs tors. theta energy: -97.320 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1896.299435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.299435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.699435 (E_RNA) where: Base-Base interactions energy: -1137.611 where: short stacking energy: -500.039 Base-Backbone interact. energy: -1.009 local terms energy: -574.078928 where: bonds (distance) C4'-P energy: -118.724 bonds (distance) P-C4' energy: -127.834 flat angles C4'-P-C4' energy: -145.971 flat angles P-C4'-P energy: -79.532 tors. eta vs tors. theta energy: -102.018 Dist. restrs. and SS energy: -183.600 (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: 244 Temperature: 1.350000 Total energy: -1475.630051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.630051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.830051 (E_RNA) where: Base-Base interactions energy: -757.336 where: short stacking energy: -356.274 Base-Backbone interact. energy: -1.481 local terms energy: -535.013151 where: bonds (distance) C4'-P energy: -138.711 bonds (distance) P-C4' energy: -124.008 flat angles C4'-P-C4' energy: -132.222 flat angles P-C4'-P energy: -96.969 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -3321.441788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.441788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.841788 (E_RNA) where: Base-Base interactions energy: -2178.137 where: short stacking energy: -912.492 Base-Backbone interact. energy: -3.286 local terms energy: -956.418438 where: bonds (distance) C4'-P energy: -167.239 bonds (distance) P-C4' energy: -167.840 flat angles C4'-P-C4' energy: -198.850 flat angles P-C4'-P energy: -147.854 tors. eta vs tors. theta energy: -274.636 Dist. restrs. and SS energy: -183.600 (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: 245 Temperature: 0.950000 Total energy: -3118.420248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.420248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.620248 (E_RNA) where: Base-Base interactions energy: -2082.267 where: short stacking energy: -855.444 Base-Backbone interact. energy: -4.467 local terms energy: -858.885966 where: bonds (distance) C4'-P energy: -154.699 bonds (distance) P-C4' energy: -156.422 flat angles C4'-P-C4' energy: -189.202 flat angles P-C4'-P energy: -115.237 tors. eta vs tors. theta energy: -243.326 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -3075.972088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.972088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.772088 (E_RNA) where: Base-Base interactions energy: -2022.578 where: short stacking energy: -863.249 Base-Backbone interact. energy: -6.155 local terms energy: -869.039137 where: bonds (distance) C4'-P energy: -140.620 bonds (distance) P-C4' energy: -167.846 flat angles C4'-P-C4' energy: -181.862 flat angles P-C4'-P energy: -133.974 tors. eta vs tors. theta energy: -244.736 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2954.416418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.216418 (E_RNA) where: Base-Base interactions energy: -1947.310 where: short stacking energy: -827.082 Base-Backbone interact. energy: -7.307 local terms energy: -821.599230 where: bonds (distance) C4'-P energy: -155.487 bonds (distance) P-C4' energy: -148.482 flat angles C4'-P-C4' energy: -168.489 flat angles P-C4'-P energy: -112.758 tors. eta vs tors. theta energy: -236.384 Dist. restrs. and SS energy: -178.200 (S_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: 245 Temperature: 1.100000 Total energy: -2666.061778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.061778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.861778 (E_RNA) where: Base-Base interactions energy: -1711.699 where: short stacking energy: -729.030 Base-Backbone interact. energy: -0.935 local terms energy: -766.228072 where: bonds (distance) C4'-P energy: -130.512 bonds (distance) P-C4' energy: -164.500 flat angles C4'-P-C4' energy: -169.344 flat angles P-C4'-P energy: -106.608 tors. eta vs tors. theta energy: -195.264 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2566.952592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.952592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.752592 (E_RNA) where: Base-Base interactions energy: -1702.213 where: short stacking energy: -732.659 Base-Backbone interact. energy: 7.592 local terms energy: -712.132377 where: bonds (distance) C4'-P energy: -146.664 bonds (distance) P-C4' energy: -135.087 flat angles C4'-P-C4' energy: -145.277 flat angles P-C4'-P energy: -105.815 tors. eta vs tors. theta energy: -179.289 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2409.971376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.971376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.571376 (E_RNA) where: Base-Base interactions energy: -1525.808 where: short stacking energy: -635.966 Base-Backbone interact. energy: 1.267 local terms energy: -709.029908 where: bonds (distance) C4'-P energy: -131.691 bonds (distance) P-C4' energy: -147.716 flat angles C4'-P-C4' energy: -163.810 flat angles P-C4'-P energy: -99.165 tors. eta vs tors. theta energy: -166.648 Dist. restrs. and SS energy: -176.400 (S_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: 245 Temperature: 1.250000 Total energy: -2026.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.577524 (E_RNA) where: Base-Base interactions energy: -1196.918 where: short stacking energy: -530.060 Base-Backbone interact. energy: 1.174 local terms energy: -648.833182 where: bonds (distance) C4'-P energy: -124.342 bonds (distance) P-C4' energy: -148.011 flat angles C4'-P-C4' energy: -161.146 flat angles P-C4'-P energy: -97.182 tors. eta vs tors. theta energy: -118.153 Dist. restrs. and SS energy: -181.800 (S_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: 245 Temperature: 1.300000 Total energy: -1884.217662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.217662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.017662 (E_RNA) where: Base-Base interactions energy: -1140.371 where: short stacking energy: -531.352 Base-Backbone interact. energy: 6.453 local terms energy: -572.099793 where: bonds (distance) C4'-P energy: -149.638 bonds (distance) P-C4' energy: -111.225 flat angles C4'-P-C4' energy: -129.793 flat angles P-C4'-P energy: -76.220 tors. eta vs tors. theta energy: -105.224 Dist. restrs. and SS energy: -178.200 (S_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: 245 Temperature: 1.350000 Total energy: -1465.465596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.465596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1281.865596 (E_RNA) where: Base-Base interactions energy: -735.762 where: short stacking energy: -351.633 Base-Backbone interact. energy: -1.835 local terms energy: -544.269169 where: bonds (distance) C4'-P energy: -132.237 bonds (distance) P-C4' energy: -148.414 flat angles C4'-P-C4' energy: -136.199 flat angles P-C4'-P energy: -82.200 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: -183.600 (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: 246 Temperature: 0.900000 Total energy: -3318.819048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.819048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.619048 (E_RNA) where: Base-Base interactions energy: -2224.211 where: short stacking energy: -940.568 Base-Backbone interact. energy: -3.742 local terms energy: -903.665964 where: bonds (distance) C4'-P energy: -173.543 bonds (distance) P-C4' energy: -151.888 flat angles C4'-P-C4' energy: -185.944 flat angles P-C4'-P energy: -133.186 tors. eta vs tors. theta energy: -259.105 Dist. restrs. and SS energy: -187.200 (S_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: 246 Temperature: 0.950000 Total energy: -3140.207446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.207446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.207446 (E_RNA) where: Base-Base interactions energy: -2077.902 where: short stacking energy: -882.247 Base-Backbone interact. energy: -5.656 local terms energy: -885.649747 where: bonds (distance) C4'-P energy: -162.436 bonds (distance) P-C4' energy: -169.433 flat angles C4'-P-C4' energy: -178.978 flat angles P-C4'-P energy: -134.625 tors. eta vs tors. theta energy: -240.177 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -3074.161759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3074.161759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.161759 (E_RNA) where: Base-Base interactions energy: -2035.111 where: short stacking energy: -851.927 Base-Backbone interact. energy: -4.391 local terms energy: -854.659773 where: bonds (distance) C4'-P energy: -152.406 bonds (distance) P-C4' energy: -155.958 flat angles C4'-P-C4' energy: -182.020 flat angles P-C4'-P energy: -120.975 tors. eta vs tors. theta energy: -243.300 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2965.532831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.532831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.532831 (E_RNA) where: Base-Base interactions energy: -1966.015 where: short stacking energy: -812.804 Base-Backbone interact. energy: -4.083 local terms energy: -815.434517 where: bonds (distance) C4'-P energy: -157.760 bonds (distance) P-C4' energy: -157.183 flat angles C4'-P-C4' energy: -173.846 flat angles P-C4'-P energy: -113.200 tors. eta vs tors. theta energy: -213.445 Dist. restrs. and SS energy: -180.000 (S_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: 246 Temperature: 1.100000 Total energy: -2735.098856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.098856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.498856 (E_RNA) where: Base-Base interactions energy: -1792.147 where: short stacking energy: -783.394 Base-Backbone interact. energy: 1.363 local terms energy: -778.715100 where: bonds (distance) C4'-P energy: -132.436 bonds (distance) P-C4' energy: -149.931 flat angles C4'-P-C4' energy: -158.562 flat angles P-C4'-P energy: -126.868 tors. eta vs tors. theta energy: -210.918 Dist. restrs. and SS energy: -165.600 (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: 246 Temperature: 1.150000 Total energy: -2541.295873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.295873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.895873 (E_RNA) where: Base-Base interactions energy: -1642.390 where: short stacking energy: -717.081 Base-Backbone interact. energy: 2.150 local terms energy: -715.655797 where: bonds (distance) C4'-P energy: -133.180 bonds (distance) P-C4' energy: -144.253 flat angles C4'-P-C4' energy: -163.496 flat angles P-C4'-P energy: -89.595 tors. eta vs tors. theta energy: -185.131 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2413.653213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.653213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.453213 (E_RNA) where: Base-Base interactions energy: -1512.000 where: short stacking energy: -647.083 Base-Backbone interact. energy: -1.758 local terms energy: -721.694953 where: bonds (distance) C4'-P energy: -134.886 bonds (distance) P-C4' energy: -155.694 flat angles C4'-P-C4' energy: -154.491 flat angles P-C4'-P energy: -104.565 tors. eta vs tors. theta energy: -172.060 Dist. restrs. and SS energy: -178.200 (S_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: 246 Temperature: 1.250000 Total energy: -2028.811575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.811575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.011575 (E_RNA) where: Base-Base interactions energy: -1250.169 where: short stacking energy: -514.626 Base-Backbone interact. energy: 0.841 local terms energy: -597.684069 where: bonds (distance) C4'-P energy: -137.750 bonds (distance) P-C4' energy: -142.393 flat angles C4'-P-C4' energy: -137.062 flat angles P-C4'-P energy: -86.773 tors. eta vs tors. theta energy: -93.706 Dist. restrs. and SS energy: -181.800 (S_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: 246 Temperature: 1.300000 Total energy: -1881.373731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.373731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.573731 (E_RNA) where: Base-Base interactions energy: -1087.714 where: short stacking energy: -472.221 Base-Backbone interact. energy: 0.279 local terms energy: -612.138987 where: bonds (distance) C4'-P energy: -120.630 bonds (distance) P-C4' energy: -144.791 flat angles C4'-P-C4' energy: -146.089 flat angles P-C4'-P energy: -99.016 tors. eta vs tors. theta energy: -101.613 Dist. restrs. and SS energy: -181.800 (S_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: 246 Temperature: 1.350000 Total energy: -1415.863079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1415.863079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.063079 (E_RNA) where: Base-Base interactions energy: -716.867 where: short stacking energy: -364.807 Base-Backbone interact. energy: 1.488 local terms energy: -518.683936 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -133.146 flat angles P-C4'-P energy: -76.567 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -3292.442485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.442485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.042485 (E_RNA) where: Base-Base interactions energy: -2157.365 where: short stacking energy: -906.369 Base-Backbone interact. energy: -6.051 local terms energy: -943.626321 where: bonds (distance) C4'-P energy: -158.540 bonds (distance) P-C4' energy: -176.524 flat angles C4'-P-C4' energy: -207.920 flat angles P-C4'-P energy: -139.115 tors. eta vs tors. theta energy: -261.528 Dist. restrs. and SS energy: -185.400 (S_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: 247 Temperature: 0.950000 Total energy: -3163.151166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.151166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.751166 (E_RNA) where: Base-Base interactions energy: -2101.542 where: short stacking energy: -890.827 Base-Backbone interact. energy: -4.105 local terms energy: -890.104233 where: bonds (distance) C4'-P energy: -157.920 bonds (distance) P-C4' energy: -172.145 flat angles C4'-P-C4' energy: -192.850 flat angles P-C4'-P energy: -114.404 tors. eta vs tors. theta energy: -252.786 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -3088.190825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.190825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.990825 (E_RNA) where: Base-Base interactions energy: -2051.194 where: short stacking energy: -858.433 Base-Backbone interact. energy: 0.955 local terms energy: -859.752016 where: bonds (distance) C4'-P energy: -158.594 bonds (distance) P-C4' energy: -160.986 flat angles C4'-P-C4' energy: -179.628 flat angles P-C4'-P energy: -116.195 tors. eta vs tors. theta energy: -244.350 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2964.327213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.327213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.727213 (E_RNA) where: Base-Base interactions energy: -1961.560 where: short stacking energy: -801.048 Base-Backbone interact. energy: -1.024 local terms energy: -827.143273 where: bonds (distance) C4'-P energy: -133.229 bonds (distance) P-C4' energy: -176.587 flat angles C4'-P-C4' energy: -177.605 flat angles P-C4'-P energy: -117.758 tors. eta vs tors. theta energy: -221.964 Dist. restrs. and SS energy: -174.600 (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: 247 Temperature: 1.100000 Total energy: -2760.105291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.105291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.105291 (E_RNA) where: Base-Base interactions energy: -1830.020 where: short stacking energy: -768.448 Base-Backbone interact. energy: 2.328 local terms energy: -770.413739 where: bonds (distance) C4'-P energy: -161.878 bonds (distance) P-C4' energy: -125.392 flat angles C4'-P-C4' energy: -156.541 flat angles P-C4'-P energy: -114.114 tors. eta vs tors. theta energy: -212.489 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2560.707237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.707237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.307237 (E_RNA) where: Base-Base interactions energy: -1684.786 where: short stacking energy: -718.750 Base-Backbone interact. energy: -3.338 local terms energy: -687.183098 where: bonds (distance) C4'-P energy: -112.613 bonds (distance) P-C4' energy: -131.252 flat angles C4'-P-C4' energy: -162.209 flat angles P-C4'-P energy: -100.085 tors. eta vs tors. theta energy: -181.023 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2327.783534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.783534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.383534 (E_RNA) where: Base-Base interactions energy: -1486.379 where: short stacking energy: -666.965 Base-Backbone interact. energy: -3.010 local terms energy: -661.994064 where: bonds (distance) C4'-P energy: -125.316 bonds (distance) P-C4' energy: -123.929 flat angles C4'-P-C4' energy: -153.003 flat angles P-C4'-P energy: -99.109 tors. eta vs tors. theta energy: -160.636 Dist. restrs. and SS energy: -176.400 (S_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: 247 Temperature: 1.250000 Total energy: -2015.938971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.938971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.138971 (E_RNA) where: Base-Base interactions energy: -1203.501 where: short stacking energy: -538.716 Base-Backbone interact. energy: -1.413 local terms energy: -629.225104 where: bonds (distance) C4'-P energy: -139.635 bonds (distance) P-C4' energy: -153.539 flat angles C4'-P-C4' energy: -138.930 flat angles P-C4'-P energy: -85.355 tors. eta vs tors. theta energy: -111.766 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1897.019161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.019161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.819161 (E_RNA) where: Base-Base interactions energy: -1119.494 where: short stacking energy: -503.856 Base-Backbone interact. energy: 0.106 local terms energy: -590.431393 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -127.779 flat angles C4'-P-C4' energy: -164.954 flat angles P-C4'-P energy: -71.826 tors. eta vs tors. theta energy: -103.936 Dist. restrs. and SS energy: -187.200 (S_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: 247 Temperature: 1.350000 Total energy: -1476.593157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.593157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.993157 (E_RNA) where: Base-Base interactions energy: -818.352 where: short stacking energy: -357.151 Base-Backbone interact. energy: -0.525 local terms energy: -474.116953 where: bonds (distance) C4'-P energy: -100.647 bonds (distance) P-C4' energy: -116.226 flat angles C4'-P-C4' energy: -129.407 flat angles P-C4'-P energy: -92.009 tors. eta vs tors. theta energy: -35.828 Dist. restrs. and SS energy: -183.600 (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: 248 Temperature: 0.900000 Total energy: -3307.611261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.611261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.211261 (E_RNA) where: Base-Base interactions energy: -2209.794 where: short stacking energy: -915.424 Base-Backbone interact. energy: -6.228 local terms energy: -906.189323 where: bonds (distance) C4'-P energy: -158.583 bonds (distance) P-C4' energy: -162.261 flat angles C4'-P-C4' energy: -187.380 flat angles P-C4'-P energy: -133.918 tors. eta vs tors. theta energy: -264.048 Dist. restrs. and SS energy: -185.400 (S_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: 248 Temperature: 0.950000 Total energy: -3165.175558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.175558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.175558 (E_RNA) where: Base-Base interactions energy: -2083.462 where: short stacking energy: -887.284 Base-Backbone interact. energy: 4.764 local terms energy: -915.477272 where: bonds (distance) C4'-P energy: -163.154 bonds (distance) P-C4' energy: -167.421 flat angles C4'-P-C4' energy: -185.723 flat angles P-C4'-P energy: -137.675 tors. eta vs tors. theta energy: -261.505 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -3043.775827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.775827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.775827 (E_RNA) where: Base-Base interactions energy: -2012.914 where: short stacking energy: -824.696 Base-Backbone interact. energy: -4.042 local terms energy: -846.820001 where: bonds (distance) C4'-P energy: -154.864 bonds (distance) P-C4' energy: -161.590 flat angles C4'-P-C4' energy: -190.078 flat angles P-C4'-P energy: -105.581 tors. eta vs tors. theta energy: -234.707 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2955.206839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.206839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.006839 (E_RNA) where: Base-Base interactions energy: -1972.458 where: short stacking energy: -817.398 Base-Backbone interact. energy: -6.319 local terms energy: -798.229539 where: bonds (distance) C4'-P energy: -157.917 bonds (distance) P-C4' energy: -141.172 flat angles C4'-P-C4' energy: -171.222 flat angles P-C4'-P energy: -106.271 tors. eta vs tors. theta energy: -221.648 Dist. restrs. and SS energy: -178.200 (S_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: 248 Temperature: 1.100000 Total energy: -2686.002967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.002967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.202967 (E_RNA) where: Base-Base interactions energy: -1767.094 where: short stacking energy: -727.601 Base-Backbone interact. energy: -1.428 local terms energy: -753.680880 where: bonds (distance) C4'-P energy: -131.824 bonds (distance) P-C4' energy: -151.639 flat angles C4'-P-C4' energy: -156.811 flat angles P-C4'-P energy: -109.287 tors. eta vs tors. theta energy: -204.119 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2588.567501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.567501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.367501 (E_RNA) where: Base-Base interactions energy: -1679.136 where: short stacking energy: -695.305 Base-Backbone interact. energy: -0.249 local terms energy: -721.982604 where: bonds (distance) C4'-P energy: -137.886 bonds (distance) P-C4' energy: -145.120 flat angles C4'-P-C4' energy: -154.044 flat angles P-C4'-P energy: -100.691 tors. eta vs tors. theta energy: -184.240 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2359.448033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.448033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.048033 (E_RNA) where: Base-Base interactions energy: -1466.912 where: short stacking energy: -624.304 Base-Backbone interact. energy: -3.272 local terms energy: -712.864989 where: bonds (distance) C4'-P energy: -153.768 bonds (distance) P-C4' energy: -151.556 flat angles C4'-P-C4' energy: -156.814 flat angles P-C4'-P energy: -97.787 tors. eta vs tors. theta energy: -152.940 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1966.915026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.915026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.915026 (E_RNA) where: Base-Base interactions energy: -1194.118 where: short stacking energy: -508.446 Base-Backbone interact. energy: -2.891 local terms energy: -589.905819 where: bonds (distance) C4'-P energy: -128.539 bonds (distance) P-C4' energy: -135.027 flat angles C4'-P-C4' energy: -145.267 flat angles P-C4'-P energy: -90.251 tors. eta vs tors. theta energy: -90.821 Dist. restrs. and SS energy: -180.000 (S_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: 248 Temperature: 1.300000 Total energy: -1972.070075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.070075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.470075 (E_RNA) where: Base-Base interactions energy: -1159.417 where: short stacking energy: -542.967 Base-Backbone interact. energy: -2.349 local terms energy: -626.704169 where: bonds (distance) C4'-P energy: -138.007 bonds (distance) P-C4' energy: -140.238 flat angles C4'-P-C4' energy: -139.397 flat angles P-C4'-P energy: -84.159 tors. eta vs tors. theta energy: -124.903 Dist. restrs. and SS energy: -183.600 (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: 248 Temperature: 1.350000 Total energy: -1483.401394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.401394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1299.801394 (E_RNA) where: Base-Base interactions energy: -788.810 where: short stacking energy: -332.794 Base-Backbone interact. energy: 3.859 local terms energy: -514.850450 where: bonds (distance) C4'-P energy: -114.794 bonds (distance) P-C4' energy: -127.458 flat angles C4'-P-C4' energy: -147.499 flat angles P-C4'-P energy: -89.702 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: -183.600 (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: 249 Temperature: 0.900000 Total energy: -3275.690764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3275.690764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3088.490764 (E_RNA) where: Base-Base interactions energy: -2133.239 where: short stacking energy: -885.545 Base-Backbone interact. energy: -5.792 local terms energy: -949.459421 where: bonds (distance) C4'-P energy: -179.021 bonds (distance) P-C4' energy: -181.005 flat angles C4'-P-C4' energy: -188.191 flat angles P-C4'-P energy: -133.134 tors. eta vs tors. theta energy: -268.110 Dist. restrs. and SS energy: -187.200 (S_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: 249 Temperature: 0.950000 Total energy: -3155.318071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.318071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.718071 (E_RNA) where: Base-Base interactions energy: -2074.959 where: short stacking energy: -869.942 Base-Backbone interact. energy: -3.436 local terms energy: -902.323324 where: bonds (distance) C4'-P energy: -175.778 bonds (distance) P-C4' energy: -156.532 flat angles C4'-P-C4' energy: -192.695 flat angles P-C4'-P energy: -119.760 tors. eta vs tors. theta energy: -257.559 Dist. restrs. and SS energy: -174.600 (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: 249 Temperature: 1.000000 Total energy: -3062.763266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.763266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.363266 (E_RNA) where: Base-Base interactions energy: -2044.945 where: short stacking energy: -864.565 Base-Backbone interact. energy: -3.812 local terms energy: -837.606281 where: bonds (distance) C4'-P energy: -154.331 bonds (distance) P-C4' energy: -138.739 flat angles C4'-P-C4' energy: -185.013 flat angles P-C4'-P energy: -118.032 tors. eta vs tors. theta energy: -241.490 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2980.755887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.755887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.555887 (E_RNA) where: Base-Base interactions energy: -1976.449 where: short stacking energy: -820.366 Base-Backbone interact. energy: -2.831 local terms energy: -823.275745 where: bonds (distance) C4'-P energy: -142.688 bonds (distance) P-C4' energy: -153.269 flat angles C4'-P-C4' energy: -177.890 flat angles P-C4'-P energy: -110.095 tors. eta vs tors. theta energy: -239.334 Dist. restrs. and SS energy: -178.200 (S_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: -2756.468249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.468249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.468249 (E_RNA) where: Base-Base interactions energy: -1791.536 where: short stacking energy: -777.186 Base-Backbone interact. energy: -7.676 local terms energy: -795.256282 where: bonds (distance) C4'-P energy: -151.179 bonds (distance) P-C4' energy: -146.368 flat angles C4'-P-C4' energy: -169.228 flat angles P-C4'-P energy: -105.792 tors. eta vs tors. theta energy: -222.689 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -2626.266369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.266369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.066369 (E_RNA) where: Base-Base interactions energy: -1690.966 where: short stacking energy: -724.021 Base-Backbone interact. energy: -2.041 local terms energy: -755.059684 where: bonds (distance) C4'-P energy: -151.774 bonds (distance) P-C4' energy: -126.031 flat angles C4'-P-C4' energy: -175.525 flat angles P-C4'-P energy: -97.274 tors. eta vs tors. theta energy: -204.455 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2331.714369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.714369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.314369 (E_RNA) where: Base-Base interactions energy: -1442.589 where: short stacking energy: -642.959 Base-Backbone interact. energy: -5.113 local terms energy: -707.612275 where: bonds (distance) C4'-P energy: -136.839 bonds (distance) P-C4' energy: -145.203 flat angles C4'-P-C4' energy: -161.592 flat angles P-C4'-P energy: -99.851 tors. eta vs tors. theta energy: -164.127 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1996.798858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.798858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.598858 (E_RNA) where: Base-Base interactions energy: -1230.870 where: short stacking energy: -547.716 Base-Backbone interact. energy: 4.985 local terms energy: -592.713675 where: bonds (distance) C4'-P energy: -123.906 bonds (distance) P-C4' energy: -137.720 flat angles C4'-P-C4' energy: -135.627 flat angles P-C4'-P energy: -76.451 tors. eta vs tors. theta energy: -119.010 Dist. restrs. and SS energy: -178.200 (S_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: 249 Temperature: 1.300000 Total energy: -1933.736480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.736480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.336480 (E_RNA) where: Base-Base interactions energy: -1154.125 where: short stacking energy: -514.332 Base-Backbone interact. energy: 2.206 local terms energy: -596.417980 where: bonds (distance) C4'-P energy: -118.986 bonds (distance) P-C4' energy: -139.581 flat angles C4'-P-C4' energy: -141.523 flat angles P-C4'-P energy: -88.466 tors. eta vs tors. theta energy: -107.862 Dist. restrs. and SS energy: -185.400 (S_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: 249 Temperature: 1.350000 Total energy: -1494.261064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.261064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.061064 (E_RNA) where: Base-Base interactions energy: -820.957 where: short stacking energy: -416.876 Base-Backbone interact. energy: -1.962 local terms energy: -493.141945 where: bonds (distance) C4'-P energy: -122.280 bonds (distance) P-C4' energy: -124.414 flat angles C4'-P-C4' energy: -109.401 flat angles P-C4'-P energy: -83.604 tors. eta vs tors. theta energy: -53.442 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -3313.411385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3313.411385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.811385 (E_RNA) where: Base-Base interactions energy: -2194.931 where: short stacking energy: -918.841 Base-Backbone interact. energy: -2.839 local terms energy: -932.041770 where: bonds (distance) C4'-P energy: -161.901 bonds (distance) P-C4' energy: -157.707 flat angles C4'-P-C4' energy: -202.653 flat angles P-C4'-P energy: -140.744 tors. eta vs tors. theta energy: -269.036 Dist. restrs. and SS energy: -183.600 (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: 250 Temperature: 0.950000 Total energy: -3137.373363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.373363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.573363 (E_RNA) where: Base-Base interactions energy: -2081.388 where: short stacking energy: -883.938 Base-Backbone interact. energy: -1.751 local terms energy: -881.433752 where: bonds (distance) C4'-P energy: -153.533 bonds (distance) P-C4' energy: -177.643 flat angles C4'-P-C4' energy: -178.783 flat angles P-C4'-P energy: -109.650 tors. eta vs tors. theta energy: -261.825 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -3046.321624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.321624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.921624 (E_RNA) where: Base-Base interactions energy: -2036.570 where: short stacking energy: -849.414 Base-Backbone interact. energy: -2.376 local terms energy: -830.975978 where: bonds (distance) C4'-P energy: -143.147 bonds (distance) P-C4' energy: -139.996 flat angles C4'-P-C4' energy: -174.196 flat angles P-C4'-P energy: -121.416 tors. eta vs tors. theta energy: -252.220 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -2987.878095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.878095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.078095 (E_RNA) where: Base-Base interactions energy: -1963.344 where: short stacking energy: -826.794 Base-Backbone interact. energy: -2.991 local terms energy: -848.743244 where: bonds (distance) C4'-P energy: -146.351 bonds (distance) P-C4' energy: -167.098 flat angles C4'-P-C4' energy: -184.177 flat angles P-C4'-P energy: -116.332 tors. eta vs tors. theta energy: -234.785 Dist. restrs. and SS energy: -172.800 (S_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: 250 Temperature: 1.100000 Total energy: -2759.648911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.648911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.848911 (E_RNA) where: Base-Base interactions energy: -1805.119 where: short stacking energy: -778.271 Base-Backbone interact. energy: -2.056 local terms energy: -788.673601 where: bonds (distance) C4'-P energy: -138.935 bonds (distance) P-C4' energy: -148.955 flat angles C4'-P-C4' energy: -172.421 flat angles P-C4'-P energy: -114.398 tors. eta vs tors. theta energy: -213.965 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2645.310948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.310948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.910948 (E_RNA) where: Base-Base interactions energy: -1725.036 where: short stacking energy: -736.086 Base-Backbone interact. energy: -2.989 local terms energy: -740.885192 where: bonds (distance) C4'-P energy: -121.711 bonds (distance) P-C4' energy: -155.636 flat angles C4'-P-C4' energy: -157.125 flat angles P-C4'-P energy: -110.513 tors. eta vs tors. theta energy: -195.900 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -2349.268999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.268999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.068999 (E_RNA) where: Base-Base interactions energy: -1468.814 where: short stacking energy: -682.649 Base-Backbone interact. energy: -2.810 local terms energy: -699.445560 where: bonds (distance) C4'-P energy: -139.500 bonds (distance) P-C4' energy: -129.560 flat angles C4'-P-C4' energy: -158.873 flat angles P-C4'-P energy: -107.675 tors. eta vs tors. theta energy: -163.837 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1985.129032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.129032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.129032 (E_RNA) where: Base-Base interactions energy: -1192.498 where: short stacking energy: -539.541 Base-Backbone interact. energy: -2.782 local terms energy: -609.849330 where: bonds (distance) C4'-P energy: -128.127 bonds (distance) P-C4' energy: -145.553 flat angles C4'-P-C4' energy: -145.428 flat angles P-C4'-P energy: -85.080 tors. eta vs tors. theta energy: -105.662 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1975.298689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.298689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.698689 (E_RNA) where: Base-Base interactions energy: -1164.583 where: short stacking energy: -512.154 Base-Backbone interact. energy: -2.959 local terms energy: -624.157181 where: bonds (distance) C4'-P energy: -127.042 bonds (distance) P-C4' energy: -157.748 flat angles C4'-P-C4' energy: -131.610 flat angles P-C4'-P energy: -86.207 tors. eta vs tors. theta energy: -121.551 Dist. restrs. and SS energy: -183.600 (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: 250 Temperature: 1.350000 Total energy: -1474.301982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.301982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.101982 (E_RNA) where: Base-Base interactions energy: -785.670 where: short stacking energy: -393.399 Base-Backbone interact. energy: -0.003 local terms energy: -510.428574 where: bonds (distance) C4'-P energy: -122.405 bonds (distance) P-C4' energy: -134.491 flat angles C4'-P-C4' energy: -118.224 flat angles P-C4'-P energy: -88.394 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -3331.986533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3331.986533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.186533 (E_RNA) where: Base-Base interactions energy: -2228.396 where: short stacking energy: -945.161 Base-Backbone interact. energy: -2.244 local terms energy: -919.546507 where: bonds (distance) C4'-P energy: -159.819 bonds (distance) P-C4' energy: -166.704 flat angles C4'-P-C4' energy: -196.886 flat angles P-C4'-P energy: -130.046 tors. eta vs tors. theta energy: -266.092 Dist. restrs. and SS energy: -181.800 (S_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: 251 Temperature: 0.950000 Total energy: -3178.848275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.848275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.048275 (E_RNA) where: Base-Base interactions energy: -2133.704 where: short stacking energy: -880.850 Base-Backbone interact. energy: -0.202 local terms energy: -881.142232 where: bonds (distance) C4'-P energy: -151.811 bonds (distance) P-C4' energy: -176.797 flat angles C4'-P-C4' energy: -184.901 flat angles P-C4'-P energy: -120.222 tors. eta vs tors. theta energy: -247.412 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -3091.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3091.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.403416 (E_RNA) where: Base-Base interactions energy: -2067.115 where: short stacking energy: -857.335 Base-Backbone interact. energy: -2.959 local terms energy: -841.329073 where: bonds (distance) C4'-P energy: -151.467 bonds (distance) P-C4' energy: -161.558 flat angles C4'-P-C4' energy: -169.692 flat angles P-C4'-P energy: -117.098 tors. eta vs tors. theta energy: -241.514 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2995.443427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.443427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.243427 (E_RNA) where: Base-Base interactions energy: -1987.150 where: short stacking energy: -799.371 Base-Backbone interact. energy: -0.485 local terms energy: -829.608637 where: bonds (distance) C4'-P energy: -162.892 bonds (distance) P-C4' energy: -154.050 flat angles C4'-P-C4' energy: -167.529 flat angles P-C4'-P energy: -113.794 tors. eta vs tors. theta energy: -231.344 Dist. restrs. and SS energy: -178.200 (S_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: 251 Temperature: 1.100000 Total energy: -2804.675049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.675049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.875049 (E_RNA) where: Base-Base interactions energy: -1836.564 where: short stacking energy: -787.665 Base-Backbone interact. energy: -5.450 local terms energy: -798.860661 where: bonds (distance) C4'-P energy: -148.874 bonds (distance) P-C4' energy: -158.580 flat angles C4'-P-C4' energy: -165.245 flat angles P-C4'-P energy: -103.015 tors. eta vs tors. theta energy: -223.147 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2620.356271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.356271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.556271 (E_RNA) where: Base-Base interactions energy: -1679.058 where: short stacking energy: -706.301 Base-Backbone interact. energy: -1.810 local terms energy: -757.687771 where: bonds (distance) C4'-P energy: -150.808 bonds (distance) P-C4' energy: -140.372 flat angles C4'-P-C4' energy: -170.270 flat angles P-C4'-P energy: -105.977 tors. eta vs tors. theta energy: -190.260 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2309.432793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.432793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.032793 (E_RNA) where: Base-Base interactions energy: -1464.928 where: short stacking energy: -650.051 Base-Backbone interact. energy: -5.014 local terms energy: -663.090488 where: bonds (distance) C4'-P energy: -143.385 bonds (distance) P-C4' energy: -137.116 flat angles C4'-P-C4' energy: -155.244 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -145.646 Dist. restrs. and SS energy: -176.400 (S_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: 251 Temperature: 1.250000 Total energy: -1940.788987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.788987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.988987 (E_RNA) where: Base-Base interactions energy: -1146.908 where: short stacking energy: -551.241 Base-Backbone interact. energy: -0.214 local terms energy: -611.866985 where: bonds (distance) C4'-P energy: -133.170 bonds (distance) P-C4' energy: -129.279 flat angles C4'-P-C4' energy: -137.571 flat angles P-C4'-P energy: -78.064 tors. eta vs tors. theta energy: -133.782 Dist. restrs. and SS energy: -181.800 (S_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: 251 Temperature: 1.300000 Total energy: -1942.933166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.933166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.733166 (E_RNA) where: Base-Base interactions energy: -1162.412 where: short stacking energy: -502.285 Base-Backbone interact. energy: -0.424 local terms energy: -592.896984 where: bonds (distance) C4'-P energy: -126.930 bonds (distance) P-C4' energy: -138.853 flat angles C4'-P-C4' energy: -136.728 flat angles P-C4'-P energy: -82.051 tors. eta vs tors. theta energy: -108.335 Dist. restrs. and SS energy: -187.200 (S_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: 251 Temperature: 1.350000 Total energy: -1491.332635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.332635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.932635 (E_RNA) where: Base-Base interactions energy: -835.403 where: short stacking energy: -375.905 Base-Backbone interact. energy: 8.418 local terms energy: -478.947582 where: bonds (distance) C4'-P energy: -111.929 bonds (distance) P-C4' energy: -132.797 flat angles C4'-P-C4' energy: -125.031 flat angles P-C4'-P energy: -67.535 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -3309.104059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.104059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.704059 (E_RNA) where: Base-Base interactions energy: -2213.935 where: short stacking energy: -935.068 Base-Backbone interact. energy: -4.649 local terms energy: -905.119741 where: bonds (distance) C4'-P energy: -164.449 bonds (distance) P-C4' energy: -157.810 flat angles C4'-P-C4' energy: -181.246 flat angles P-C4'-P energy: -132.615 tors. eta vs tors. theta energy: -269.000 Dist. restrs. and SS energy: -185.400 (S_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: 252 Temperature: 0.950000 Total energy: -3180.633709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.633709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.833709 (E_RNA) where: Base-Base interactions energy: -2119.101 where: short stacking energy: -891.426 Base-Backbone interact. energy: -3.028 local terms energy: -885.704637 where: bonds (distance) C4'-P energy: -158.582 bonds (distance) P-C4' energy: -154.120 flat angles C4'-P-C4' energy: -200.419 flat angles P-C4'-P energy: -120.439 tors. eta vs tors. theta energy: -252.145 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -3062.755226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.755226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.555226 (E_RNA) where: Base-Base interactions energy: -2037.375 where: short stacking energy: -836.908 Base-Backbone interact. energy: -2.774 local terms energy: -844.406662 where: bonds (distance) C4'-P energy: -146.530 bonds (distance) P-C4' energy: -156.052 flat angles C4'-P-C4' energy: -175.729 flat angles P-C4'-P energy: -114.087 tors. eta vs tors. theta energy: -252.008 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2985.570169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2985.570169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2807.370169 (E_RNA) where: Base-Base interactions energy: -1987.762 where: short stacking energy: -797.024 Base-Backbone interact. energy: -3.128 local terms energy: -816.481057 where: bonds (distance) C4'-P energy: -146.556 bonds (distance) P-C4' energy: -145.555 flat angles C4'-P-C4' energy: -174.513 flat angles P-C4'-P energy: -116.921 tors. eta vs tors. theta energy: -232.936 Dist. restrs. and SS energy: -178.200 (S_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: 252 Temperature: 1.100000 Total energy: -2791.460012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.460012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.460012 (E_RNA) where: Base-Base interactions energy: -1825.611 where: short stacking energy: -796.212 Base-Backbone interact. energy: 0.036 local terms energy: -803.884908 where: bonds (distance) C4'-P energy: -142.679 bonds (distance) P-C4' energy: -159.798 flat angles C4'-P-C4' energy: -167.569 flat angles P-C4'-P energy: -117.448 tors. eta vs tors. theta energy: -216.391 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2615.731717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.731717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.331717 (E_RNA) where: Base-Base interactions energy: -1697.254 where: short stacking energy: -730.574 Base-Backbone interact. energy: -0.381 local terms energy: -732.696295 where: bonds (distance) C4'-P energy: -137.162 bonds (distance) P-C4' energy: -150.880 flat angles C4'-P-C4' energy: -168.526 flat angles P-C4'-P energy: -95.282 tors. eta vs tors. theta energy: -180.847 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -2327.420686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.420686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.820686 (E_RNA) where: Base-Base interactions energy: -1508.988 where: short stacking energy: -662.393 Base-Backbone interact. energy: 0.370 local terms energy: -644.202160 where: bonds (distance) C4'-P energy: -124.534 bonds (distance) P-C4' energy: -125.603 flat angles C4'-P-C4' energy: -129.539 flat angles P-C4'-P energy: -104.405 tors. eta vs tors. theta energy: -160.121 Dist. restrs. and SS energy: -174.600 (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: 252 Temperature: 1.250000 Total energy: -1942.280523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.280523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.480523 (E_RNA) where: Base-Base interactions energy: -1130.454 where: short stacking energy: -524.625 Base-Backbone interact. energy: -1.275 local terms energy: -628.751087 where: bonds (distance) C4'-P energy: -140.942 bonds (distance) P-C4' energy: -152.607 flat angles C4'-P-C4' energy: -140.780 flat angles P-C4'-P energy: -84.201 tors. eta vs tors. theta energy: -110.221 Dist. restrs. and SS energy: -181.800 (S_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: 252 Temperature: 1.300000 Total energy: -1989.344498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.344498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.544498 (E_RNA) where: Base-Base interactions energy: -1217.283 where: short stacking energy: -524.944 Base-Backbone interact. energy: -2.331 local terms energy: -587.930008 where: bonds (distance) C4'-P energy: -129.480 bonds (distance) P-C4' energy: -113.880 flat angles C4'-P-C4' energy: -152.093 flat angles P-C4'-P energy: -88.359 tors. eta vs tors. theta energy: -104.117 Dist. restrs. and SS energy: -181.800 (S_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: 252 Temperature: 1.350000 Total energy: -1424.735875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.735875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1242.935875 (E_RNA) where: Base-Base interactions energy: -715.314 where: short stacking energy: -339.381 Base-Backbone interact. energy: 2.410 local terms energy: -530.031395 where: bonds (distance) C4'-P energy: -131.498 bonds (distance) P-C4' energy: -149.373 flat angles C4'-P-C4' energy: -123.547 flat angles P-C4'-P energy: -82.923 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -3296.152377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.152377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3116.152377 (E_RNA) where: Base-Base interactions energy: -2201.194 where: short stacking energy: -923.884 Base-Backbone interact. energy: -3.834 local terms energy: -911.124263 where: bonds (distance) C4'-P energy: -154.339 bonds (distance) P-C4' energy: -177.425 flat angles C4'-P-C4' energy: -178.381 flat angles P-C4'-P energy: -129.477 tors. eta vs tors. theta energy: -271.502 Dist. restrs. and SS energy: -180.000 (S_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: 253 Temperature: 0.950000 Total energy: -3144.204498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.204498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.404498 (E_RNA) where: Base-Base interactions energy: -2072.689 where: short stacking energy: -904.758 Base-Backbone interact. energy: 1.245 local terms energy: -899.960181 where: bonds (distance) C4'-P energy: -166.909 bonds (distance) P-C4' energy: -165.786 flat angles C4'-P-C4' energy: -187.725 flat angles P-C4'-P energy: -123.526 tors. eta vs tors. theta energy: -256.014 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -3050.474396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3050.474396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.074396 (E_RNA) where: Base-Base interactions energy: -2021.768 where: short stacking energy: -843.275 Base-Backbone interact. energy: -0.175 local terms energy: -852.131081 where: bonds (distance) C4'-P energy: -150.736 bonds (distance) P-C4' energy: -152.947 flat angles C4'-P-C4' energy: -186.894 flat angles P-C4'-P energy: -117.865 tors. eta vs tors. theta energy: -243.690 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2963.665406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.665406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.465406 (E_RNA) where: Base-Base interactions energy: -1953.334 where: short stacking energy: -785.802 Base-Backbone interact. energy: -4.095 local terms energy: -828.037055 where: bonds (distance) C4'-P energy: -136.742 bonds (distance) P-C4' energy: -156.502 flat angles C4'-P-C4' energy: -185.676 flat angles P-C4'-P energy: -118.046 tors. eta vs tors. theta energy: -231.071 Dist. restrs. and SS energy: -178.200 (S_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: 253 Temperature: 1.100000 Total energy: -2764.402751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.202751 (E_RNA) where: Base-Base interactions energy: -1807.414 where: short stacking energy: -749.550 Base-Backbone interact. energy: -3.036 local terms energy: -793.752329 where: bonds (distance) C4'-P energy: -141.423 bonds (distance) P-C4' energy: -146.503 flat angles C4'-P-C4' energy: -176.402 flat angles P-C4'-P energy: -114.033 tors. eta vs tors. theta energy: -215.392 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2591.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.989009 (E_RNA) where: Base-Base interactions energy: -1650.670 where: short stacking energy: -718.322 Base-Backbone interact. energy: -3.095 local terms energy: -754.224866 where: bonds (distance) C4'-P energy: -143.498 bonds (distance) P-C4' energy: -143.914 flat angles C4'-P-C4' energy: -166.988 flat angles P-C4'-P energy: -106.316 tors. eta vs tors. theta energy: -193.510 Dist. restrs. and SS energy: -183.600 (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: 253 Temperature: 1.200000 Total energy: -2294.999192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.999192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.599192 (E_RNA) where: Base-Base interactions energy: -1426.778 where: short stacking energy: -618.175 Base-Backbone interact. energy: 0.254 local terms energy: -692.075369 where: bonds (distance) C4'-P energy: -159.944 bonds (distance) P-C4' energy: -139.195 flat angles C4'-P-C4' energy: -143.044 flat angles P-C4'-P energy: -86.647 tors. eta vs tors. theta energy: -163.245 Dist. restrs. and SS energy: -176.400 (S_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: 253 Temperature: 1.250000 Total energy: -2085.377572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.377572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.777572 (E_RNA) where: Base-Base interactions energy: -1247.626 where: short stacking energy: -553.547 Base-Backbone interact. energy: -2.443 local terms energy: -651.709211 where: bonds (distance) C4'-P energy: -145.515 bonds (distance) P-C4' energy: -161.387 flat angles C4'-P-C4' energy: -140.621 flat angles P-C4'-P energy: -74.721 tors. eta vs tors. theta energy: -129.464 Dist. restrs. and SS energy: -183.600 (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: 253 Temperature: 1.300000 Total energy: -1895.677413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.677413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.077413 (E_RNA) where: Base-Base interactions energy: -1149.924 where: short stacking energy: -484.233 Base-Backbone interact. energy: -5.242 local terms energy: -556.912288 where: bonds (distance) C4'-P energy: -124.030 bonds (distance) P-C4' energy: -128.519 flat angles C4'-P-C4' energy: -142.901 flat angles P-C4'-P energy: -69.034 tors. eta vs tors. theta energy: -92.428 Dist. restrs. and SS energy: -183.600 (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: 253 Temperature: 1.350000 Total energy: -1382.479041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1382.479041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1198.879041 (E_RNA) where: Base-Base interactions energy: -689.301 where: short stacking energy: -340.680 Base-Backbone interact. energy: -3.236 local terms energy: -506.341523 where: bonds (distance) C4'-P energy: -127.617 bonds (distance) P-C4' energy: -152.537 flat angles C4'-P-C4' energy: -115.238 flat angles P-C4'-P energy: -80.216 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: -183.600 (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: 254 Temperature: 0.900000 Total energy: -3329.573385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3329.573385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.373385 (E_RNA) where: Base-Base interactions energy: -2232.536 where: short stacking energy: -914.534 Base-Backbone interact. energy: -0.886 local terms energy: -908.951153 where: bonds (distance) C4'-P energy: -143.624 bonds (distance) P-C4' energy: -165.332 flat angles C4'-P-C4' energy: -193.687 flat angles P-C4'-P energy: -136.371 tors. eta vs tors. theta energy: -269.938 Dist. restrs. and SS energy: -187.200 (S_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: 254 Temperature: 0.950000 Total energy: -3126.172148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.172148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.172148 (E_RNA) where: Base-Base interactions energy: -2053.340 where: short stacking energy: -886.629 Base-Backbone interact. energy: -3.278 local terms energy: -898.553808 where: bonds (distance) C4'-P energy: -150.800 bonds (distance) P-C4' energy: -171.210 flat angles C4'-P-C4' energy: -200.912 flat angles P-C4'-P energy: -122.133 tors. eta vs tors. theta energy: -253.498 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -3076.122227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.122227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.122227 (E_RNA) where: Base-Base interactions energy: -2054.902 where: short stacking energy: -857.472 Base-Backbone interact. energy: 2.906 local terms energy: -844.125940 where: bonds (distance) C4'-P energy: -145.211 bonds (distance) P-C4' energy: -156.904 flat angles C4'-P-C4' energy: -191.565 flat angles P-C4'-P energy: -112.261 tors. eta vs tors. theta energy: -238.185 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2958.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.181278 (E_RNA) where: Base-Base interactions energy: -1949.164 where: short stacking energy: -792.269 Base-Backbone interact. energy: 0.005 local terms energy: -833.022688 where: bonds (distance) C4'-P energy: -154.744 bonds (distance) P-C4' energy: -153.235 flat angles C4'-P-C4' energy: -177.971 flat angles P-C4'-P energy: -119.682 tors. eta vs tors. theta energy: -227.390 Dist. restrs. and SS energy: -176.400 (S_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: 254 Temperature: 1.100000 Total energy: -2811.354547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.354547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.554547 (E_RNA) where: Base-Base interactions energy: -1863.255 where: short stacking energy: -776.782 Base-Backbone interact. energy: -3.694 local terms energy: -780.606077 where: bonds (distance) C4'-P energy: -148.019 bonds (distance) P-C4' energy: -144.408 flat angles C4'-P-C4' energy: -171.804 flat angles P-C4'-P energy: -100.729 tors. eta vs tors. theta energy: -215.646 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2591.334907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.334907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.934907 (E_RNA) where: Base-Base interactions energy: -1629.721 where: short stacking energy: -689.381 Base-Backbone interact. energy: -2.080 local terms energy: -774.134065 where: bonds (distance) C4'-P energy: -143.642 bonds (distance) P-C4' energy: -169.635 flat angles C4'-P-C4' energy: -165.527 flat angles P-C4'-P energy: -106.041 tors. eta vs tors. theta energy: -189.289 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2295.503065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.503065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.503065 (E_RNA) where: Base-Base interactions energy: -1452.070 where: short stacking energy: -606.853 Base-Backbone interact. energy: -2.922 local terms energy: -660.511509 where: bonds (distance) C4'-P energy: -153.220 bonds (distance) P-C4' energy: -146.043 flat angles C4'-P-C4' energy: -133.385 flat angles P-C4'-P energy: -96.785 tors. eta vs tors. theta energy: -131.078 Dist. restrs. and SS energy: -180.000 (S_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: -2023.484241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.484241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.684241 (E_RNA) where: Base-Base interactions energy: -1219.681 where: short stacking energy: -546.921 Base-Backbone interact. energy: -4.164 local terms energy: -617.839316 where: bonds (distance) C4'-P energy: -123.459 bonds (distance) P-C4' energy: -149.525 flat angles C4'-P-C4' energy: -146.389 flat angles P-C4'-P energy: -84.319 tors. eta vs tors. theta energy: -114.147 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1887.027224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.027224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.627224 (E_RNA) where: Base-Base interactions energy: -1112.190 where: short stacking energy: -512.669 Base-Backbone interact. energy: -1.205 local terms energy: -588.232255 where: bonds (distance) C4'-P energy: -121.103 bonds (distance) P-C4' energy: -149.991 flat angles C4'-P-C4' energy: -144.588 flat angles P-C4'-P energy: -87.847 tors. eta vs tors. theta energy: -84.702 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1424.135379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.135379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.735379 (E_RNA) where: Base-Base interactions energy: -729.634 where: short stacking energy: -361.058 Base-Backbone interact. energy: -2.182 local terms energy: -515.919310 where: bonds (distance) C4'-P energy: -121.301 bonds (distance) P-C4' energy: -145.329 flat angles C4'-P-C4' energy: -114.082 flat angles P-C4'-P energy: -85.757 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -3315.526502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.526502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.326502 (E_RNA) where: Base-Base interactions energy: -2213.630 where: short stacking energy: -928.331 Base-Backbone interact. energy: -0.698 local terms energy: -913.998589 where: bonds (distance) C4'-P energy: -163.711 bonds (distance) P-C4' energy: -151.069 flat angles C4'-P-C4' energy: -189.087 flat angles P-C4'-P energy: -144.897 tors. eta vs tors. theta energy: -265.234 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -3139.785185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.785185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.985185 (E_RNA) where: Base-Base interactions energy: -2076.591 where: short stacking energy: -910.286 Base-Backbone interact. energy: -1.692 local terms energy: -888.702731 where: bonds (distance) C4'-P energy: -174.866 bonds (distance) P-C4' energy: -155.000 flat angles C4'-P-C4' energy: -192.844 flat angles P-C4'-P energy: -112.976 tors. eta vs tors. theta energy: -253.017 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -3084.305226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.305226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.305226 (E_RNA) where: Base-Base interactions energy: -2048.479 where: short stacking energy: -855.701 Base-Backbone interact. energy: -5.849 local terms energy: -849.977158 where: bonds (distance) C4'-P energy: -147.284 bonds (distance) P-C4' energy: -156.173 flat angles C4'-P-C4' energy: -185.865 flat angles P-C4'-P energy: -124.854 tors. eta vs tors. theta energy: -235.801 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2976.701023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.701023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.701023 (E_RNA) where: Base-Base interactions energy: -1967.458 where: short stacking energy: -817.925 Base-Backbone interact. energy: -2.029 local terms energy: -827.214759 where: bonds (distance) C4'-P energy: -119.305 bonds (distance) P-C4' energy: -162.968 flat angles C4'-P-C4' energy: -190.895 flat angles P-C4'-P energy: -123.118 tors. eta vs tors. theta energy: -230.929 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2833.034879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2833.034879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.234879 (E_RNA) where: Base-Base interactions energy: -1893.969 where: short stacking energy: -782.558 Base-Backbone interact. energy: -2.876 local terms energy: -772.390386 where: bonds (distance) C4'-P energy: -160.088 bonds (distance) P-C4' energy: -140.174 flat angles C4'-P-C4' energy: -163.048 flat angles P-C4'-P energy: -96.425 tors. eta vs tors. theta energy: -212.655 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2574.881784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.881784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.281784 (E_RNA) where: Base-Base interactions energy: -1641.833 where: short stacking energy: -701.795 Base-Backbone interact. energy: -1.886 local terms energy: -747.563336 where: bonds (distance) C4'-P energy: -141.368 bonds (distance) P-C4' energy: -162.050 flat angles C4'-P-C4' energy: -146.118 flat angles P-C4'-P energy: -106.144 tors. eta vs tors. theta energy: -191.884 Dist. restrs. and SS energy: -183.600 (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: 255 Temperature: 1.200000 Total energy: -2221.681698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.681698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.881698 (E_RNA) where: Base-Base interactions energy: -1412.657 where: short stacking energy: -618.068 Base-Backbone interact. energy: -0.207 local terms energy: -636.016878 where: bonds (distance) C4'-P energy: -143.276 bonds (distance) P-C4' energy: -123.395 flat angles C4'-P-C4' energy: -142.215 flat angles P-C4'-P energy: -85.569 tors. eta vs tors. theta energy: -141.563 Dist. restrs. and SS energy: -172.800 (S_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: -2026.623098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.623098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.023098 (E_RNA) where: Base-Base interactions energy: -1240.164 where: short stacking energy: -562.747 Base-Backbone interact. energy: -2.936 local terms energy: -599.923241 where: bonds (distance) C4'-P energy: -115.520 bonds (distance) P-C4' energy: -142.641 flat angles C4'-P-C4' energy: -144.002 flat angles P-C4'-P energy: -83.822 tors. eta vs tors. theta energy: -113.938 Dist. restrs. and SS energy: -183.600 (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: 255 Temperature: 1.300000 Total energy: -1862.384753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.384753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.784753 (E_RNA) where: Base-Base interactions energy: -1110.577 where: short stacking energy: -491.789 Base-Backbone interact. energy: -3.329 local terms energy: -564.879157 where: bonds (distance) C4'-P energy: -130.308 bonds (distance) P-C4' energy: -130.524 flat angles C4'-P-C4' energy: -129.312 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -90.493 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1421.657447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.657447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.857447 (E_RNA) where: Base-Base interactions energy: -757.006 where: short stacking energy: -360.471 Base-Backbone interact. energy: -1.327 local terms energy: -481.525030 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -145.575 flat angles C4'-P-C4' energy: -133.949 flat angles P-C4'-P energy: -59.963 tors. eta vs tors. theta energy: -31.422 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -3323.532294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3323.532294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.332294 (E_RNA) where: Base-Base interactions energy: -2202.590 where: short stacking energy: -942.869 Base-Backbone interact. energy: -4.475 local terms energy: -929.267414 where: bonds (distance) C4'-P energy: -175.375 bonds (distance) P-C4' energy: -173.226 flat angles C4'-P-C4' energy: -194.462 flat angles P-C4'-P energy: -129.408 tors. eta vs tors. theta energy: -256.796 Dist. restrs. and SS energy: -187.200 (S_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: 256 Temperature: 0.950000 Total energy: -3201.757753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.757753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.957753 (E_RNA) where: Base-Base interactions energy: -2115.137 where: short stacking energy: -900.832 Base-Backbone interact. energy: -4.333 local terms energy: -909.487736 where: bonds (distance) C4'-P energy: -173.602 bonds (distance) P-C4' energy: -157.288 flat angles C4'-P-C4' energy: -198.504 flat angles P-C4'-P energy: -124.642 tors. eta vs tors. theta energy: -255.451 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -3087.748917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.748917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2911.348917 (E_RNA) where: Base-Base interactions energy: -2062.491 where: short stacking energy: -860.934 Base-Backbone interact. energy: -1.972 local terms energy: -846.885826 where: bonds (distance) C4'-P energy: -156.640 bonds (distance) P-C4' energy: -154.582 flat angles C4'-P-C4' energy: -172.722 flat angles P-C4'-P energy: -122.470 tors. eta vs tors. theta energy: -240.472 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2951.367244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.367244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.167244 (E_RNA) where: Base-Base interactions energy: -1949.644 where: short stacking energy: -808.851 Base-Backbone interact. energy: -1.616 local terms energy: -821.906971 where: bonds (distance) C4'-P energy: -163.276 bonds (distance) P-C4' energy: -158.621 flat angles C4'-P-C4' energy: -165.490 flat angles P-C4'-P energy: -107.922 tors. eta vs tors. theta energy: -226.598 Dist. restrs. and SS energy: -178.200 (S_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: 256 Temperature: 1.100000 Total energy: -2834.936982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.936982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.936982 (E_RNA) where: Base-Base interactions energy: -1925.425 where: short stacking energy: -798.254 Base-Backbone interact. energy: -1.581 local terms energy: -745.930785 where: bonds (distance) C4'-P energy: -116.089 bonds (distance) P-C4' energy: -136.337 flat angles C4'-P-C4' energy: -156.655 flat angles P-C4'-P energy: -119.947 tors. eta vs tors. theta energy: -216.903 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2549.736458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.736458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.336458 (E_RNA) where: Base-Base interactions energy: -1650.753 where: short stacking energy: -703.777 Base-Backbone interact. energy: -1.363 local terms energy: -712.220681 where: bonds (distance) C4'-P energy: -121.677 bonds (distance) P-C4' energy: -121.093 flat angles C4'-P-C4' energy: -173.118 flat angles P-C4'-P energy: -109.656 tors. eta vs tors. theta energy: -186.677 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2290.560174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.560174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.960174 (E_RNA) where: Base-Base interactions energy: -1454.017 where: short stacking energy: -612.713 Base-Backbone interact. energy: -2.393 local terms energy: -659.549841 where: bonds (distance) C4'-P energy: -126.526 bonds (distance) P-C4' energy: -147.564 flat angles C4'-P-C4' energy: -147.219 flat angles P-C4'-P energy: -91.087 tors. eta vs tors. theta energy: -147.154 Dist. restrs. and SS energy: -174.600 (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: 256 Temperature: 1.250000 Total energy: -1994.556789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.556789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.956789 (E_RNA) where: Base-Base interactions energy: -1181.942 where: short stacking energy: -522.317 Base-Backbone interact. energy: -1.287 local terms energy: -627.727983 where: bonds (distance) C4'-P energy: -118.961 bonds (distance) P-C4' energy: -134.865 flat angles C4'-P-C4' energy: -168.343 flat angles P-C4'-P energy: -92.625 tors. eta vs tors. theta energy: -112.935 Dist. restrs. and SS energy: -183.600 (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: 256 Temperature: 1.300000 Total energy: -1822.189186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.189186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.589186 (E_RNA) where: Base-Base interactions energy: -1085.161 where: short stacking energy: -470.775 Base-Backbone interact. energy: -0.409 local terms energy: -553.019053 where: bonds (distance) C4'-P energy: -105.680 bonds (distance) P-C4' energy: -139.142 flat angles C4'-P-C4' energy: -136.071 flat angles P-C4'-P energy: -94.085 tors. eta vs tors. theta energy: -78.043 Dist. restrs. and SS energy: -183.600 (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: 256 Temperature: 1.350000 Total energy: -1473.687530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.687530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.887530 (E_RNA) where: Base-Base interactions energy: -792.008 where: short stacking energy: -369.977 Base-Backbone interact. energy: 1.411 local terms energy: -501.290395 where: bonds (distance) C4'-P energy: -129.817 bonds (distance) P-C4' energy: -143.542 flat angles C4'-P-C4' energy: -137.208 flat angles P-C4'-P energy: -58.544 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -3283.133637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.133637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3095.933637 (E_RNA) where: Base-Base interactions energy: -2196.769 where: short stacking energy: -903.697 Base-Backbone interact. energy: -3.431 local terms energy: -895.734356 where: bonds (distance) C4'-P energy: -153.245 bonds (distance) P-C4' energy: -175.197 flat angles C4'-P-C4' energy: -189.487 flat angles P-C4'-P energy: -117.202 tors. eta vs tors. theta energy: -260.603 Dist. restrs. and SS energy: -187.200 (S_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: 257 Temperature: 0.950000 Total energy: -3176.953596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.953596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.153596 (E_RNA) where: Base-Base interactions energy: -2140.606 where: short stacking energy: -894.296 Base-Backbone interact. energy: 0.175 local terms energy: -863.722253 where: bonds (distance) C4'-P energy: -141.050 bonds (distance) P-C4' energy: -153.698 flat angles C4'-P-C4' energy: -193.254 flat angles P-C4'-P energy: -120.257 tors. eta vs tors. theta energy: -255.463 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -3033.063175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.063175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.063175 (E_RNA) where: Base-Base interactions energy: -1974.986 where: short stacking energy: -842.508 Base-Backbone interact. energy: -4.216 local terms energy: -873.861086 where: bonds (distance) C4'-P energy: -174.106 bonds (distance) P-C4' energy: -159.900 flat angles C4'-P-C4' energy: -182.494 flat angles P-C4'-P energy: -117.307 tors. eta vs tors. theta energy: -240.055 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2970.649943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2970.649943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.649943 (E_RNA) where: Base-Base interactions energy: -1946.408 where: short stacking energy: -830.149 Base-Backbone interact. energy: 2.282 local terms energy: -846.523793 where: bonds (distance) C4'-P energy: -148.300 bonds (distance) P-C4' energy: -152.791 flat angles C4'-P-C4' energy: -186.590 flat angles P-C4'-P energy: -118.265 tors. eta vs tors. theta energy: -240.578 Dist. restrs. and SS energy: -180.000 (S_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: 257 Temperature: 1.100000 Total energy: -2752.234606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.234606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.434606 (E_RNA) where: Base-Base interactions energy: -1828.557 where: short stacking energy: -791.024 Base-Backbone interact. energy: -1.083 local terms energy: -758.794512 where: bonds (distance) C4'-P energy: -144.385 bonds (distance) P-C4' energy: -131.646 flat angles C4'-P-C4' energy: -159.529 flat angles P-C4'-P energy: -113.420 tors. eta vs tors. theta energy: -209.815 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2536.653337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.653337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2353.053337 (E_RNA) where: Base-Base interactions energy: -1627.845 where: short stacking energy: -696.409 Base-Backbone interact. energy: -0.082 local terms energy: -725.126367 where: bonds (distance) C4'-P energy: -140.852 bonds (distance) P-C4' energy: -157.723 flat angles C4'-P-C4' energy: -153.897 flat angles P-C4'-P energy: -96.713 tors. eta vs tors. theta energy: -175.942 Dist. restrs. and SS energy: -183.600 (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: 257 Temperature: 1.200000 Total energy: -2269.010564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.010564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.810564 (E_RNA) where: Base-Base interactions energy: -1462.546 where: short stacking energy: -604.999 Base-Backbone interact. energy: -6.067 local terms energy: -622.197513 where: bonds (distance) C4'-P energy: -121.839 bonds (distance) P-C4' energy: -137.531 flat angles C4'-P-C4' energy: -133.661 flat angles P-C4'-P energy: -89.374 tors. eta vs tors. theta energy: -139.792 Dist. restrs. and SS energy: -178.200 (S_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: 257 Temperature: 1.250000 Total energy: -1954.089263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.089263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.489263 (E_RNA) where: Base-Base interactions energy: -1178.756 where: short stacking energy: -525.099 Base-Backbone interact. energy: 0.116 local terms energy: -591.849328 where: bonds (distance) C4'-P energy: -134.871 bonds (distance) P-C4' energy: -139.098 flat angles C4'-P-C4' energy: -127.112 flat angles P-C4'-P energy: -94.086 tors. eta vs tors. theta energy: -96.682 Dist. restrs. and SS energy: -183.600 (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: 257 Temperature: 1.300000 Total energy: -1867.981682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.981682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.181682 (E_RNA) where: Base-Base interactions energy: -1117.827 where: short stacking energy: -487.607 Base-Backbone interact. energy: -3.119 local terms energy: -565.236081 where: bonds (distance) C4'-P energy: -130.949 bonds (distance) P-C4' energy: -140.280 flat angles C4'-P-C4' energy: -149.202 flat angles P-C4'-P energy: -61.717 tors. eta vs tors. theta energy: -83.089 Dist. restrs. and SS energy: -181.800 (S_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: 257 Temperature: 1.350000 Total energy: -1491.202704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.202704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.402704 (E_RNA) where: Base-Base interactions energy: -734.545 where: short stacking energy: -350.836 Base-Backbone interact. energy: -0.745 local terms energy: -574.112474 where: bonds (distance) C4'-P energy: -168.498 bonds (distance) P-C4' energy: -134.801 flat angles C4'-P-C4' energy: -129.678 flat angles P-C4'-P energy: -90.806 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -3323.897181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3323.897181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.697181 (E_RNA) where: Base-Base interactions energy: -2185.459 where: short stacking energy: -926.840 Base-Backbone interact. energy: -3.314 local terms energy: -947.924275 where: bonds (distance) C4'-P energy: -172.938 bonds (distance) P-C4' energy: -177.341 flat angles C4'-P-C4' energy: -192.565 flat angles P-C4'-P energy: -129.658 tors. eta vs tors. theta energy: -275.421 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -3177.647722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.647722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.447722 (E_RNA) where: Base-Base interactions energy: -2113.427 where: short stacking energy: -898.745 Base-Backbone interact. energy: -2.150 local terms energy: -892.871107 where: bonds (distance) C4'-P energy: -172.131 bonds (distance) P-C4' energy: -162.792 flat angles C4'-P-C4' energy: -175.644 flat angles P-C4'-P energy: -124.754 tors. eta vs tors. theta energy: -257.549 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -3054.027152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.027152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.827152 (E_RNA) where: Base-Base interactions energy: -2028.983 where: short stacking energy: -866.951 Base-Backbone interact. energy: -4.856 local terms energy: -841.988290 where: bonds (distance) C4'-P energy: -154.552 bonds (distance) P-C4' energy: -155.846 flat angles C4'-P-C4' energy: -174.330 flat angles P-C4'-P energy: -118.877 tors. eta vs tors. theta energy: -238.383 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2929.947922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.947922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.147922 (E_RNA) where: Base-Base interactions energy: -1929.429 where: short stacking energy: -799.725 Base-Backbone interact. energy: -1.263 local terms energy: -826.456135 where: bonds (distance) C4'-P energy: -150.466 bonds (distance) P-C4' energy: -149.343 flat angles C4'-P-C4' energy: -168.912 flat angles P-C4'-P energy: -128.422 tors. eta vs tors. theta energy: -229.313 Dist. restrs. and SS energy: -172.800 (S_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: 258 Temperature: 1.100000 Total energy: -2772.463628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.463628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.263628 (E_RNA) where: Base-Base interactions energy: -1826.838 where: short stacking energy: -790.698 Base-Backbone interact. energy: -3.781 local terms energy: -781.644544 where: bonds (distance) C4'-P energy: -132.669 bonds (distance) P-C4' energy: -151.870 flat angles C4'-P-C4' energy: -163.701 flat angles P-C4'-P energy: -103.684 tors. eta vs tors. theta energy: -229.721 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -2521.405077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.405077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.405077 (E_RNA) where: Base-Base interactions energy: -1613.152 where: short stacking energy: -720.058 Base-Backbone interact. energy: -2.110 local terms energy: -726.143401 where: bonds (distance) C4'-P energy: -131.192 bonds (distance) P-C4' energy: -148.192 flat angles C4'-P-C4' energy: -158.273 flat angles P-C4'-P energy: -105.531 tors. eta vs tors. theta energy: -182.955 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2267.283590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.283590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.083590 (E_RNA) where: Base-Base interactions energy: -1438.104 where: short stacking energy: -625.651 Base-Backbone interact. energy: -2.938 local terms energy: -648.041295 where: bonds (distance) C4'-P energy: -139.231 bonds (distance) P-C4' energy: -121.734 flat angles C4'-P-C4' energy: -157.936 flat angles P-C4'-P energy: -94.502 tors. eta vs tors. theta energy: -134.637 Dist. restrs. and SS energy: -178.200 (S_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: 258 Temperature: 1.250000 Total energy: -1991.256028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.256028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.856028 (E_RNA) where: Base-Base interactions energy: -1211.026 where: short stacking energy: -560.561 Base-Backbone interact. energy: 1.566 local terms energy: -596.395394 where: bonds (distance) C4'-P energy: -124.452 bonds (distance) P-C4' energy: -120.229 flat angles C4'-P-C4' energy: -138.020 flat angles P-C4'-P energy: -94.843 tors. eta vs tors. theta energy: -118.851 Dist. restrs. and SS energy: -185.400 (S_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: 258 Temperature: 1.300000 Total energy: -1959.244750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.844750 (E_RNA) where: Base-Base interactions energy: -1155.311 where: short stacking energy: -504.296 Base-Backbone interact. energy: -3.954 local terms energy: -623.579167 where: bonds (distance) C4'-P energy: -134.686 bonds (distance) P-C4' energy: -134.120 flat angles C4'-P-C4' energy: -142.398 flat angles P-C4'-P energy: -95.374 tors. eta vs tors. theta energy: -117.002 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1487.549060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.549060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.149060 (E_RNA) where: Base-Base interactions energy: -796.038 where: short stacking energy: -377.187 Base-Backbone interact. energy: -0.162 local terms energy: -505.949605 where: bonds (distance) C4'-P energy: -113.086 bonds (distance) P-C4' energy: -125.282 flat angles C4'-P-C4' energy: -121.366 flat angles P-C4'-P energy: -95.803 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -3308.856228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.856228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.456228 (E_RNA) where: Base-Base interactions energy: -2184.498 where: short stacking energy: -906.000 Base-Backbone interact. energy: -3.239 local terms energy: -935.719288 where: bonds (distance) C4'-P energy: -168.696 bonds (distance) P-C4' energy: -174.435 flat angles C4'-P-C4' energy: -196.643 flat angles P-C4'-P energy: -140.407 tors. eta vs tors. theta energy: -255.538 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -3156.444209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.444209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.444209 (E_RNA) where: Base-Base interactions energy: -2096.678 where: short stacking energy: -896.984 Base-Backbone interact. energy: -1.137 local terms energy: -887.628846 where: bonds (distance) C4'-P energy: -160.586 bonds (distance) P-C4' energy: -151.784 flat angles C4'-P-C4' energy: -189.647 flat angles P-C4'-P energy: -126.989 tors. eta vs tors. theta energy: -258.623 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -3047.996442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.996442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.996442 (E_RNA) where: Base-Base interactions energy: -2029.584 where: short stacking energy: -860.853 Base-Backbone interact. energy: 0.345 local terms energy: -847.757383 where: bonds (distance) C4'-P energy: -154.080 bonds (distance) P-C4' energy: -154.340 flat angles C4'-P-C4' energy: -178.219 flat angles P-C4'-P energy: -118.368 tors. eta vs tors. theta energy: -242.749 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2962.251044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.251044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.251044 (E_RNA) where: Base-Base interactions energy: -1955.595 where: short stacking energy: -820.009 Base-Backbone interact. energy: -2.254 local terms energy: -824.402765 where: bonds (distance) C4'-P energy: -134.061 bonds (distance) P-C4' energy: -159.970 flat angles C4'-P-C4' energy: -177.096 flat angles P-C4'-P energy: -113.694 tors. eta vs tors. theta energy: -239.582 Dist. restrs. and SS energy: -180.000 (S_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: 259 Temperature: 1.100000 Total energy: -2796.237578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.237578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.437578 (E_RNA) where: Base-Base interactions energy: -1814.689 where: short stacking energy: -789.916 Base-Backbone interact. energy: -4.729 local terms energy: -813.019415 where: bonds (distance) C4'-P energy: -162.435 bonds (distance) P-C4' energy: -154.339 flat angles C4'-P-C4' energy: -157.235 flat angles P-C4'-P energy: -128.188 tors. eta vs tors. theta energy: -210.823 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2559.729207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.729207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.529207 (E_RNA) where: Base-Base interactions energy: -1664.803 where: short stacking energy: -725.997 Base-Backbone interact. energy: -4.056 local terms energy: -712.670342 where: bonds (distance) C4'-P energy: -132.657 bonds (distance) P-C4' energy: -150.253 flat angles C4'-P-C4' energy: -150.975 flat angles P-C4'-P energy: -92.539 tors. eta vs tors. theta energy: -186.247 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2248.445128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.445128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.045128 (E_RNA) where: Base-Base interactions energy: -1425.603 where: short stacking energy: -620.068 Base-Backbone interact. energy: -2.880 local terms energy: -643.562030 where: bonds (distance) C4'-P energy: -120.412 bonds (distance) P-C4' energy: -121.254 flat angles C4'-P-C4' energy: -165.763 flat angles P-C4'-P energy: -100.010 tors. eta vs tors. theta energy: -136.123 Dist. restrs. and SS energy: -176.400 (S_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: 259 Temperature: 1.250000 Total energy: -1965.077372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.077372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.477372 (E_RNA) where: Base-Base interactions energy: -1188.203 where: short stacking energy: -523.220 Base-Backbone interact. energy: 4.820 local terms energy: -598.094475 where: bonds (distance) C4'-P energy: -131.893 bonds (distance) P-C4' energy: -120.840 flat angles C4'-P-C4' energy: -139.273 flat angles P-C4'-P energy: -106.781 tors. eta vs tors. theta energy: -99.308 Dist. restrs. and SS energy: -183.600 (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: 259 Temperature: 1.300000 Total energy: -1896.058866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.058866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.458866 (E_RNA) where: Base-Base interactions energy: -1152.952 where: short stacking energy: -519.242 Base-Backbone interact. energy: -0.337 local terms energy: -559.169357 where: bonds (distance) C4'-P energy: -117.923 bonds (distance) P-C4' energy: -130.072 flat angles C4'-P-C4' energy: -150.557 flat angles P-C4'-P energy: -74.692 tors. eta vs tors. theta energy: -85.925 Dist. restrs. and SS energy: -183.600 (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: 259 Temperature: 1.350000 Total energy: -1462.632980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.632980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1279.032980 (E_RNA) where: Base-Base interactions energy: -774.626 where: short stacking energy: -373.719 Base-Backbone interact. energy: -1.272 local terms energy: -503.134755 where: bonds (distance) C4'-P energy: -127.595 bonds (distance) P-C4' energy: -131.647 flat angles C4'-P-C4' energy: -122.166 flat angles P-C4'-P energy: -83.513 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: -183.600 (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: 260 Temperature: 0.900000 Total energy: -3294.945045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3294.945045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.345045 (E_RNA) where: Base-Base interactions energy: -2184.080 where: short stacking energy: -920.837 Base-Backbone interact. energy: -1.052 local terms energy: -926.212837 where: bonds (distance) C4'-P energy: -172.889 bonds (distance) P-C4' energy: -169.279 flat angles C4'-P-C4' energy: -191.890 flat angles P-C4'-P energy: -117.197 tors. eta vs tors. theta energy: -274.958 Dist. restrs. and SS energy: -183.600 (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: 260 Temperature: 0.950000 Total energy: -3167.921773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.921773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.121773 (E_RNA) where: Base-Base interactions energy: -2121.870 where: short stacking energy: -908.718 Base-Backbone interact. energy: 4.631 local terms energy: -877.882436 where: bonds (distance) C4'-P energy: -142.802 bonds (distance) P-C4' energy: -174.525 flat angles C4'-P-C4' energy: -189.881 flat angles P-C4'-P energy: -114.308 tors. eta vs tors. theta energy: -256.366 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -3054.827359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.827359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.627359 (E_RNA) where: Base-Base interactions energy: -2040.959 where: short stacking energy: -877.507 Base-Backbone interact. energy: -2.775 local terms energy: -832.893711 where: bonds (distance) C4'-P energy: -151.541 bonds (distance) P-C4' energy: -166.473 flat angles C4'-P-C4' energy: -154.454 flat angles P-C4'-P energy: -117.578 tors. eta vs tors. theta energy: -242.847 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2952.704657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.704657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.704657 (E_RNA) where: Base-Base interactions energy: -1968.612 where: short stacking energy: -809.111 Base-Backbone interact. energy: -0.291 local terms energy: -803.800778 where: bonds (distance) C4'-P energy: -147.695 bonds (distance) P-C4' energy: -146.798 flat angles C4'-P-C4' energy: -167.241 flat angles P-C4'-P energy: -116.467 tors. eta vs tors. theta energy: -225.601 Dist. restrs. and SS energy: -180.000 (S_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: 260 Temperature: 1.100000 Total energy: -2785.597647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.597647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.997647 (E_RNA) where: Base-Base interactions energy: -1840.627 where: short stacking energy: -784.888 Base-Backbone interact. energy: -2.790 local terms energy: -776.580155 where: bonds (distance) C4'-P energy: -130.328 bonds (distance) P-C4' energy: -132.748 flat angles C4'-P-C4' energy: -166.594 flat angles P-C4'-P energy: -122.984 tors. eta vs tors. theta energy: -223.926 Dist. restrs. and SS energy: -165.600 (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: 260 Temperature: 1.150000 Total energy: -2494.874076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.874076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.274076 (E_RNA) where: Base-Base interactions energy: -1581.612 where: short stacking energy: -683.437 Base-Backbone interact. energy: -3.898 local terms energy: -725.763889 where: bonds (distance) C4'-P energy: -151.072 bonds (distance) P-C4' energy: -147.386 flat angles C4'-P-C4' energy: -152.256 flat angles P-C4'-P energy: -100.210 tors. eta vs tors. theta energy: -174.840 Dist. restrs. and SS energy: -183.600 (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: 260 Temperature: 1.200000 Total energy: -2307.375464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.375464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.375464 (E_RNA) where: Base-Base interactions energy: -1457.101 where: short stacking energy: -625.146 Base-Backbone interact. energy: -3.839 local terms energy: -666.435530 where: bonds (distance) C4'-P energy: -117.417 bonds (distance) P-C4' energy: -160.147 flat angles C4'-P-C4' energy: -155.318 flat angles P-C4'-P energy: -93.734 tors. eta vs tors. theta energy: -139.819 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2027.751762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.751762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.351762 (E_RNA) where: Base-Base interactions energy: -1206.978 where: short stacking energy: -577.295 Base-Backbone interact. energy: -5.519 local terms energy: -629.854593 where: bonds (distance) C4'-P energy: -124.543 bonds (distance) P-C4' energy: -144.357 flat angles C4'-P-C4' energy: -147.053 flat angles P-C4'-P energy: -102.005 tors. eta vs tors. theta energy: -111.896 Dist. restrs. and SS energy: -185.400 (S_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: 260 Temperature: 1.300000 Total energy: -1881.833713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.833713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.233713 (E_RNA) where: Base-Base interactions energy: -1108.358 where: short stacking energy: -484.513 Base-Backbone interact. energy: -1.591 local terms energy: -588.285660 where: bonds (distance) C4'-P energy: -120.123 bonds (distance) P-C4' energy: -144.685 flat angles C4'-P-C4' energy: -140.259 flat angles P-C4'-P energy: -82.473 tors. eta vs tors. theta energy: -100.746 Dist. restrs. and SS energy: -183.600 (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: 260 Temperature: 1.350000 Total energy: -1468.304696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.304696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1293.704696 (E_RNA) where: Base-Base interactions energy: -804.198 where: short stacking energy: -392.330 Base-Backbone interact. energy: 3.236 local terms energy: -492.741927 where: bonds (distance) C4'-P energy: -130.058 bonds (distance) P-C4' energy: -139.613 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -54.521 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: -174.600 (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: 261 Temperature: 0.900000 Total energy: -3292.812489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.812489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3105.612489 (E_RNA) where: Base-Base interactions energy: -2185.998 where: short stacking energy: -933.980 Base-Backbone interact. energy: -1.669 local terms energy: -917.944652 where: bonds (distance) C4'-P energy: -153.419 bonds (distance) P-C4' energy: -180.477 flat angles C4'-P-C4' energy: -198.608 flat angles P-C4'-P energy: -118.672 tors. eta vs tors. theta energy: -266.768 Dist. restrs. and SS energy: -187.200 (S_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: 261 Temperature: 0.950000 Total energy: -3133.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.738440 (E_RNA) where: Base-Base interactions energy: -2081.076 where: short stacking energy: -892.933 Base-Backbone interact. energy: -1.965 local terms energy: -881.697954 where: bonds (distance) C4'-P energy: -157.765 bonds (distance) P-C4' energy: -154.629 flat angles C4'-P-C4' energy: -192.938 flat angles P-C4'-P energy: -131.213 tors. eta vs tors. theta energy: -245.153 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -3076.265475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.265475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.065475 (E_RNA) where: Base-Base interactions energy: -2047.642 where: short stacking energy: -838.722 Base-Backbone interact. energy: 0.743 local terms energy: -851.166731 where: bonds (distance) C4'-P energy: -150.382 bonds (distance) P-C4' energy: -140.378 flat angles C4'-P-C4' energy: -187.391 flat angles P-C4'-P energy: -123.812 tors. eta vs tors. theta energy: -249.204 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2960.391799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.391799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.191799 (E_RNA) where: Base-Base interactions energy: -1971.431 where: short stacking energy: -825.447 Base-Backbone interact. energy: 1.093 local terms energy: -811.853422 where: bonds (distance) C4'-P energy: -142.474 bonds (distance) P-C4' energy: -160.948 flat angles C4'-P-C4' energy: -168.085 flat angles P-C4'-P energy: -107.870 tors. eta vs tors. theta energy: -232.476 Dist. restrs. and SS energy: -178.200 (S_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: 261 Temperature: 1.100000 Total energy: -2742.816923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.816923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.616923 (E_RNA) where: Base-Base interactions energy: -1793.048 where: short stacking energy: -777.127 Base-Backbone interact. energy: 4.467 local terms energy: -794.034962 where: bonds (distance) C4'-P energy: -145.369 bonds (distance) P-C4' energy: -139.642 flat angles C4'-P-C4' energy: -176.984 flat angles P-C4'-P energy: -110.191 tors. eta vs tors. theta energy: -221.850 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2480.967150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.967150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.167150 (E_RNA) where: Base-Base interactions energy: -1553.135 where: short stacking energy: -657.783 Base-Backbone interact. energy: -2.910 local terms energy: -743.122386 where: bonds (distance) C4'-P energy: -132.811 bonds (distance) P-C4' energy: -158.554 flat angles C4'-P-C4' energy: -168.811 flat angles P-C4'-P energy: -117.473 tors. eta vs tors. theta energy: -165.473 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2324.270214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.270214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.070214 (E_RNA) where: Base-Base interactions energy: -1461.409 where: short stacking energy: -615.717 Base-Backbone interact. energy: 4.363 local terms energy: -689.024019 where: bonds (distance) C4'-P energy: -147.271 bonds (distance) P-C4' energy: -140.514 flat angles C4'-P-C4' energy: -158.020 flat angles P-C4'-P energy: -103.697 tors. eta vs tors. theta energy: -139.522 Dist. restrs. and SS energy: -178.200 (S_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: 261 Temperature: 1.250000 Total energy: -2016.529176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.529176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.729176 (E_RNA) where: Base-Base interactions energy: -1220.034 where: short stacking energy: -574.771 Base-Backbone interact. energy: 4.156 local terms energy: -618.850944 where: bonds (distance) C4'-P energy: -148.991 bonds (distance) P-C4' energy: -120.061 flat angles C4'-P-C4' energy: -158.298 flat angles P-C4'-P energy: -82.879 tors. eta vs tors. theta energy: -108.622 Dist. restrs. and SS energy: -181.800 (S_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: 261 Temperature: 1.300000 Total energy: -1860.587706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.587706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.987706 (E_RNA) where: Base-Base interactions energy: -1107.815 where: short stacking energy: -516.812 Base-Backbone interact. energy: 1.255 local terms energy: -570.427306 where: bonds (distance) C4'-P energy: -106.555 bonds (distance) P-C4' energy: -140.785 flat angles C4'-P-C4' energy: -134.127 flat angles P-C4'-P energy: -95.639 tors. eta vs tors. theta energy: -93.322 Dist. restrs. and SS energy: -183.600 (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: 261 Temperature: 1.350000 Total energy: -1456.127260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1456.127260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.327260 (E_RNA) where: Base-Base interactions energy: -751.003 where: short stacking energy: -379.252 Base-Backbone interact. energy: 2.732 local terms energy: -526.056916 where: bonds (distance) C4'-P energy: -133.063 bonds (distance) P-C4' energy: -135.508 flat angles C4'-P-C4' energy: -125.539 flat angles P-C4'-P energy: -79.708 tors. eta vs tors. theta energy: -52.239 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -3284.476847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3284.476847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.876847 (E_RNA) where: Base-Base interactions energy: -2156.382 where: short stacking energy: -932.120 Base-Backbone interact. energy: -2.503 local terms energy: -941.991512 where: bonds (distance) C4'-P energy: -170.354 bonds (distance) P-C4' energy: -158.650 flat angles C4'-P-C4' energy: -212.125 flat angles P-C4'-P energy: -127.494 tors. eta vs tors. theta energy: -273.369 Dist. restrs. and SS energy: -183.600 (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: 262 Temperature: 0.950000 Total energy: -3117.207352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.207352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.407352 (E_RNA) where: Base-Base interactions energy: -2083.011 where: short stacking energy: -855.748 Base-Backbone interact. energy: -1.119 local terms energy: -860.277510 where: bonds (distance) C4'-P energy: -159.419 bonds (distance) P-C4' energy: -166.908 flat angles C4'-P-C4' energy: -178.784 flat angles P-C4'-P energy: -127.102 tors. eta vs tors. theta energy: -228.065 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3076.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.280528 (E_RNA) where: Base-Base interactions energy: -2057.336 where: short stacking energy: -881.091 Base-Backbone interact. energy: -0.670 local terms energy: -840.274352 where: bonds (distance) C4'-P energy: -141.259 bonds (distance) P-C4' energy: -145.989 flat angles C4'-P-C4' energy: -187.351 flat angles P-C4'-P energy: -117.483 tors. eta vs tors. theta energy: -248.192 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2962.977606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.977606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.777606 (E_RNA) where: Base-Base interactions energy: -1964.800 where: short stacking energy: -810.584 Base-Backbone interact. energy: -2.603 local terms energy: -817.375079 where: bonds (distance) C4'-P energy: -144.937 bonds (distance) P-C4' energy: -153.771 flat angles C4'-P-C4' energy: -192.600 flat angles P-C4'-P energy: -106.401 tors. eta vs tors. theta energy: -219.667 Dist. restrs. and SS energy: -178.200 (S_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: 262 Temperature: 1.100000 Total energy: -2753.391314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.391314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.191314 (E_RNA) where: Base-Base interactions energy: -1814.156 where: short stacking energy: -766.513 Base-Backbone interact. energy: -4.702 local terms energy: -774.333418 where: bonds (distance) C4'-P energy: -150.099 bonds (distance) P-C4' energy: -140.456 flat angles C4'-P-C4' energy: -173.020 flat angles P-C4'-P energy: -106.686 tors. eta vs tors. theta energy: -204.072 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2527.807000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.807000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.207000 (E_RNA) where: Base-Base interactions energy: -1620.583 where: short stacking energy: -697.663 Base-Backbone interact. energy: -1.154 local terms energy: -722.469884 where: bonds (distance) C4'-P energy: -146.912 bonds (distance) P-C4' energy: -151.950 flat angles C4'-P-C4' energy: -167.272 flat angles P-C4'-P energy: -97.422 tors. eta vs tors. theta energy: -158.914 Dist. restrs. and SS energy: -183.600 (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: 262 Temperature: 1.200000 Total energy: -2293.758958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.758958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.758958 (E_RNA) where: Base-Base interactions energy: -1436.120 where: short stacking energy: -613.067 Base-Backbone interact. energy: 1.053 local terms energy: -678.691484 where: bonds (distance) C4'-P energy: -131.758 bonds (distance) P-C4' energy: -144.061 flat angles C4'-P-C4' energy: -160.355 flat angles P-C4'-P energy: -96.319 tors. eta vs tors. theta energy: -146.199 Dist. restrs. and SS energy: -180.000 (S_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: 262 Temperature: 1.250000 Total energy: -1998.081789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.081789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.881789 (E_RNA) where: Base-Base interactions energy: -1206.076 where: short stacking energy: -523.100 Base-Backbone interact. energy: -3.146 local terms energy: -601.659711 where: bonds (distance) C4'-P energy: -127.333 bonds (distance) P-C4' energy: -137.561 flat angles C4'-P-C4' energy: -150.307 flat angles P-C4'-P energy: -79.634 tors. eta vs tors. theta energy: -106.825 Dist. restrs. and SS energy: -187.200 (S_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: 262 Temperature: 1.300000 Total energy: -1902.019133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.019133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.819133 (E_RNA) where: Base-Base interactions energy: -1144.434 where: short stacking energy: -508.765 Base-Backbone interact. energy: 1.749 local terms energy: -581.133377 where: bonds (distance) C4'-P energy: -123.239 bonds (distance) P-C4' energy: -132.509 flat angles C4'-P-C4' energy: -145.855 flat angles P-C4'-P energy: -73.596 tors. eta vs tors. theta energy: -105.934 Dist. restrs. and SS energy: -178.200 (S_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: 262 Temperature: 1.350000 Total energy: -1433.830870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.830870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.830870 (E_RNA) where: Base-Base interactions energy: -752.409 where: short stacking energy: -360.425 Base-Backbone interact. energy: 0.428 local terms energy: -501.850008 where: bonds (distance) C4'-P energy: -124.961 bonds (distance) P-C4' energy: -135.591 flat angles C4'-P-C4' energy: -124.022 flat angles P-C4'-P energy: -66.484 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -3272.601978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.601978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.201978 (E_RNA) where: Base-Base interactions energy: -2170.694 where: short stacking energy: -942.679 Base-Backbone interact. energy: -3.263 local terms energy: -913.245132 where: bonds (distance) C4'-P energy: -147.619 bonds (distance) P-C4' energy: -168.789 flat angles C4'-P-C4' energy: -190.978 flat angles P-C4'-P energy: -128.735 tors. eta vs tors. theta energy: -277.124 Dist. restrs. and SS energy: -185.400 (S_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: 263 Temperature: 0.950000 Total energy: -3148.849266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.849266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.049266 (E_RNA) where: Base-Base interactions energy: -2098.224 where: short stacking energy: -866.764 Base-Backbone interact. energy: 5.715 local terms energy: -883.540781 where: bonds (distance) C4'-P energy: -164.628 bonds (distance) P-C4' energy: -167.619 flat angles C4'-P-C4' energy: -174.779 flat angles P-C4'-P energy: -126.619 tors. eta vs tors. theta energy: -249.896 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -3072.040189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.040189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.640189 (E_RNA) where: Base-Base interactions energy: -2042.093 where: short stacking energy: -857.159 Base-Backbone interact. energy: 1.568 local terms energy: -855.115330 where: bonds (distance) C4'-P energy: -148.148 bonds (distance) P-C4' energy: -159.831 flat angles C4'-P-C4' energy: -180.540 flat angles P-C4'-P energy: -125.713 tors. eta vs tors. theta energy: -240.883 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2888.620491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.620491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.820491 (E_RNA) where: Base-Base interactions energy: -1924.683 where: short stacking energy: -809.157 Base-Backbone interact. energy: 2.141 local terms energy: -793.278511 where: bonds (distance) C4'-P energy: -147.381 bonds (distance) P-C4' energy: -137.541 flat angles C4'-P-C4' energy: -171.440 flat angles P-C4'-P energy: -112.851 tors. eta vs tors. theta energy: -224.065 Dist. restrs. and SS energy: -172.800 (S_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: 263 Temperature: 1.100000 Total energy: -2783.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.225057 (E_RNA) where: Base-Base interactions energy: -1821.694 where: short stacking energy: -752.301 Base-Backbone interact. energy: -2.606 local terms energy: -796.924500 where: bonds (distance) C4'-P energy: -137.682 bonds (distance) P-C4' energy: -149.674 flat angles C4'-P-C4' energy: -190.588 flat angles P-C4'-P energy: -102.551 tors. eta vs tors. theta energy: -216.429 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2523.626204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.626204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.026204 (E_RNA) where: Base-Base interactions energy: -1604.400 where: short stacking energy: -681.120 Base-Backbone interact. energy: 1.657 local terms energy: -737.283171 where: bonds (distance) C4'-P energy: -137.380 bonds (distance) P-C4' energy: -142.388 flat angles C4'-P-C4' energy: -164.352 flat angles P-C4'-P energy: -120.373 tors. eta vs tors. theta energy: -172.791 Dist. restrs. and SS energy: -183.600 (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: 263 Temperature: 1.200000 Total energy: -2365.082128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.082128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.482128 (E_RNA) where: Base-Base interactions energy: -1494.938 where: short stacking energy: -630.457 Base-Backbone interact. energy: -4.838 local terms energy: -690.706157 where: bonds (distance) C4'-P energy: -127.891 bonds (distance) P-C4' energy: -132.202 flat angles C4'-P-C4' energy: -160.224 flat angles P-C4'-P energy: -114.686 tors. eta vs tors. theta energy: -155.703 Dist. restrs. and SS energy: -174.600 (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: 263 Temperature: 1.250000 Total energy: -2099.223612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.223612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.623612 (E_RNA) where: Base-Base interactions energy: -1307.123 where: short stacking energy: -554.872 Base-Backbone interact. energy: -2.677 local terms energy: -605.822775 where: bonds (distance) C4'-P energy: -142.905 bonds (distance) P-C4' energy: -134.034 flat angles C4'-P-C4' energy: -128.483 flat angles P-C4'-P energy: -80.912 tors. eta vs tors. theta energy: -119.489 Dist. restrs. and SS energy: -183.600 (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: 263 Temperature: 1.300000 Total energy: -1860.709851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.709851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.109851 (E_RNA) where: Base-Base interactions energy: -1101.466 where: short stacking energy: -493.836 Base-Backbone interact. energy: -0.502 local terms energy: -575.141717 where: bonds (distance) C4'-P energy: -130.960 bonds (distance) P-C4' energy: -121.500 flat angles C4'-P-C4' energy: -146.616 flat angles P-C4'-P energy: -73.826 tors. eta vs tors. theta energy: -102.239 Dist. restrs. and SS energy: -183.600 (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: 263 Temperature: 1.350000 Total energy: -1416.024071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.024071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.224071 (E_RNA) where: Base-Base interactions energy: -756.138 where: short stacking energy: -373.611 Base-Backbone interact. energy: -0.831 local terms energy: -477.254640 where: bonds (distance) C4'-P energy: -122.130 bonds (distance) P-C4' energy: -138.894 flat angles C4'-P-C4' energy: -113.273 flat angles P-C4'-P energy: -65.491 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -3311.966528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.966528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.766528 (E_RNA) where: Base-Base interactions energy: -2205.850 where: short stacking energy: -923.355 Base-Backbone interact. energy: -2.774 local terms energy: -916.142511 where: bonds (distance) C4'-P energy: -163.536 bonds (distance) P-C4' energy: -167.013 flat angles C4'-P-C4' energy: -181.809 flat angles P-C4'-P energy: -135.008 tors. eta vs tors. theta energy: -268.777 Dist. restrs. and SS energy: -187.200 (S_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: 264 Temperature: 0.950000 Total energy: -3155.687462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.687462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.087462 (E_RNA) where: Base-Base interactions energy: -2083.273 where: short stacking energy: -873.472 Base-Backbone interact. energy: 0.906 local terms energy: -898.720455 where: bonds (distance) C4'-P energy: -156.591 bonds (distance) P-C4' energy: -171.607 flat angles C4'-P-C4' energy: -192.996 flat angles P-C4'-P energy: -126.436 tors. eta vs tors. theta energy: -251.090 Dist. restrs. and SS energy: -174.600 (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: 264 Temperature: 1.000000 Total energy: -3015.524672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.524672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.324672 (E_RNA) where: Base-Base interactions energy: -2007.562 where: short stacking energy: -842.203 Base-Backbone interact. energy: -1.527 local terms energy: -828.235887 where: bonds (distance) C4'-P energy: -164.540 bonds (distance) P-C4' energy: -132.192 flat angles C4'-P-C4' energy: -170.386 flat angles P-C4'-P energy: -130.003 tors. eta vs tors. theta energy: -231.116 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2929.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.583809 (E_RNA) where: Base-Base interactions energy: -1953.624 where: short stacking energy: -800.844 Base-Backbone interact. energy: -2.571 local terms energy: -797.388250 where: bonds (distance) C4'-P energy: -131.027 bonds (distance) P-C4' energy: -149.221 flat angles C4'-P-C4' energy: -177.393 flat angles P-C4'-P energy: -125.155 tors. eta vs tors. theta energy: -214.592 Dist. restrs. and SS energy: -176.400 (S_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: 264 Temperature: 1.100000 Total energy: -2774.939006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.939006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.339006 (E_RNA) where: Base-Base interactions energy: -1846.650 where: short stacking energy: -788.095 Base-Backbone interact. energy: -3.597 local terms energy: -759.092712 where: bonds (distance) C4'-P energy: -115.749 bonds (distance) P-C4' energy: -151.694 flat angles C4'-P-C4' energy: -183.787 flat angles P-C4'-P energy: -84.274 tors. eta vs tors. theta energy: -223.588 Dist. restrs. and SS energy: -165.600 (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: 264 Temperature: 1.150000 Total energy: -2484.007686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.007686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.607686 (E_RNA) where: Base-Base interactions energy: -1565.087 where: short stacking energy: -698.507 Base-Backbone interact. energy: 0.814 local terms energy: -734.334492 where: bonds (distance) C4'-P energy: -146.782 bonds (distance) P-C4' energy: -160.744 flat angles C4'-P-C4' energy: -159.046 flat angles P-C4'-P energy: -83.559 tors. eta vs tors. theta energy: -184.204 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2408.269894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.269894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.869894 (E_RNA) where: Base-Base interactions energy: -1486.537 where: short stacking energy: -657.744 Base-Backbone interact. energy: -3.256 local terms energy: -742.076831 where: bonds (distance) C4'-P energy: -126.555 bonds (distance) P-C4' energy: -156.252 flat angles C4'-P-C4' energy: -169.551 flat angles P-C4'-P energy: -112.146 tors. eta vs tors. theta energy: -177.573 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2162.098109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.098109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.298109 (E_RNA) where: Base-Base interactions energy: -1349.795 where: short stacking energy: -586.582 Base-Backbone interact. energy: -5.232 local terms energy: -625.271850 where: bonds (distance) C4'-P energy: -127.374 bonds (distance) P-C4' energy: -139.223 flat angles C4'-P-C4' energy: -135.797 flat angles P-C4'-P energy: -90.961 tors. eta vs tors. theta energy: -131.917 Dist. restrs. and SS energy: -181.800 (S_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: 264 Temperature: 1.300000 Total energy: -1819.645110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.645110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.845110 (E_RNA) where: Base-Base interactions energy: -1093.279 where: short stacking energy: -493.120 Base-Backbone interact. energy: -0.603 local terms energy: -543.962373 where: bonds (distance) C4'-P energy: -108.313 bonds (distance) P-C4' energy: -140.372 flat angles C4'-P-C4' energy: -133.025 flat angles P-C4'-P energy: -73.158 tors. eta vs tors. theta energy: -89.094 Dist. restrs. and SS energy: -181.800 (S_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: 264 Temperature: 1.350000 Total energy: -1473.053002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.053002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.653002 (E_RNA) where: Base-Base interactions energy: -758.915 where: short stacking energy: -375.806 Base-Backbone interact. energy: -0.303 local terms energy: -537.434717 where: bonds (distance) C4'-P energy: -141.542 bonds (distance) P-C4' energy: -133.450 flat angles C4'-P-C4' energy: -145.041 flat angles P-C4'-P energy: -71.561 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -3299.081347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.081347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.681347 (E_RNA) where: Base-Base interactions energy: -2185.945 where: short stacking energy: -894.444 Base-Backbone interact. energy: -1.713 local terms energy: -926.023485 where: bonds (distance) C4'-P energy: -157.881 bonds (distance) P-C4' energy: -177.400 flat angles C4'-P-C4' energy: -194.368 flat angles P-C4'-P energy: -139.585 tors. eta vs tors. theta energy: -256.790 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -3156.469205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.469205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.669205 (E_RNA) where: Base-Base interactions energy: -2093.537 where: short stacking energy: -880.332 Base-Backbone interact. energy: -3.489 local terms energy: -886.643192 where: bonds (distance) C4'-P energy: -156.322 bonds (distance) P-C4' energy: -162.682 flat angles C4'-P-C4' energy: -192.821 flat angles P-C4'-P energy: -123.142 tors. eta vs tors. theta energy: -251.677 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -3069.309404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.309404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.309404 (E_RNA) where: Base-Base interactions energy: -2021.767 where: short stacking energy: -863.492 Base-Backbone interact. energy: -3.913 local terms energy: -863.629131 where: bonds (distance) C4'-P energy: -158.896 bonds (distance) P-C4' energy: -154.105 flat angles C4'-P-C4' energy: -177.724 flat angles P-C4'-P energy: -124.474 tors. eta vs tors. theta energy: -248.431 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2923.921684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.921684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.721684 (E_RNA) where: Base-Base interactions energy: -1933.452 where: short stacking energy: -816.681 Base-Backbone interact. energy: -3.845 local terms energy: -808.424471 where: bonds (distance) C4'-P energy: -139.485 bonds (distance) P-C4' energy: -148.916 flat angles C4'-P-C4' energy: -178.185 flat angles P-C4'-P energy: -124.313 tors. eta vs tors. theta energy: -217.526 Dist. restrs. and SS energy: -178.200 (S_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: 265 Temperature: 1.100000 Total energy: -2772.980835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.980835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.180835 (E_RNA) where: Base-Base interactions energy: -1802.021 where: short stacking energy: -775.096 Base-Backbone interact. energy: -2.924 local terms energy: -804.235559 where: bonds (distance) C4'-P energy: -163.634 bonds (distance) P-C4' energy: -149.806 flat angles C4'-P-C4' energy: -166.880 flat angles P-C4'-P energy: -103.871 tors. eta vs tors. theta energy: -220.044 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2568.558171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.558171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.958171 (E_RNA) where: Base-Base interactions energy: -1630.694 where: short stacking energy: -720.164 Base-Backbone interact. energy: -1.352 local terms energy: -752.912457 where: bonds (distance) C4'-P energy: -139.681 bonds (distance) P-C4' energy: -149.413 flat angles C4'-P-C4' energy: -171.594 flat angles P-C4'-P energy: -110.829 tors. eta vs tors. theta energy: -181.396 Dist. restrs. and SS energy: -183.600 (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: 265 Temperature: 1.200000 Total energy: -2383.190466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.190466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.790466 (E_RNA) where: Base-Base interactions energy: -1512.196 where: short stacking energy: -620.552 Base-Backbone interact. energy: -4.028 local terms energy: -690.566458 where: bonds (distance) C4'-P energy: -151.144 bonds (distance) P-C4' energy: -145.519 flat angles C4'-P-C4' energy: -159.556 flat angles P-C4'-P energy: -88.996 tors. eta vs tors. theta energy: -145.351 Dist. restrs. and SS energy: -176.400 (S_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: 265 Temperature: 1.250000 Total energy: -2221.567890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.567890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.367890 (E_RNA) where: Base-Base interactions energy: -1408.362 where: short stacking energy: -597.722 Base-Backbone interact. energy: -0.967 local terms energy: -634.038213 where: bonds (distance) C4'-P energy: -126.441 bonds (distance) P-C4' energy: -137.836 flat angles C4'-P-C4' energy: -143.046 flat angles P-C4'-P energy: -88.883 tors. eta vs tors. theta energy: -137.833 Dist. restrs. and SS energy: -178.200 (S_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: 265 Temperature: 1.300000 Total energy: -1760.360386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.360386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.960386 (E_RNA) where: Base-Base interactions energy: -1049.694 where: short stacking energy: -495.019 Base-Backbone interact. energy: 4.439 local terms energy: -538.705473 where: bonds (distance) C4'-P energy: -130.655 bonds (distance) P-C4' energy: -117.207 flat angles C4'-P-C4' energy: -128.344 flat angles P-C4'-P energy: -72.491 tors. eta vs tors. theta energy: -90.008 Dist. restrs. and SS energy: -176.400 (S_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: 265 Temperature: 1.350000 Total energy: -1452.765150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1452.765150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.365150 (E_RNA) where: Base-Base interactions energy: -761.413 where: short stacking energy: -386.065 Base-Backbone interact. energy: -1.837 local terms energy: -504.114666 where: bonds (distance) C4'-P energy: -127.539 bonds (distance) P-C4' energy: -139.239 flat angles C4'-P-C4' energy: -121.423 flat angles P-C4'-P energy: -58.630 tors. eta vs tors. theta energy: -57.284 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -3304.178936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.178936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3120.578936 (E_RNA) where: Base-Base interactions energy: -2190.350 where: short stacking energy: -920.998 Base-Backbone interact. energy: -3.912 local terms energy: -926.317476 where: bonds (distance) C4'-P energy: -155.232 bonds (distance) P-C4' energy: -175.583 flat angles C4'-P-C4' energy: -202.488 flat angles P-C4'-P energy: -130.277 tors. eta vs tors. theta energy: -262.737 Dist. restrs. and SS energy: -183.600 (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: 266 Temperature: 0.950000 Total energy: -3168.265590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.265590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.865590 (E_RNA) where: Base-Base interactions energy: -2093.929 where: short stacking energy: -893.820 Base-Backbone interact. energy: -0.321 local terms energy: -906.615310 where: bonds (distance) C4'-P energy: -166.779 bonds (distance) P-C4' energy: -163.034 flat angles C4'-P-C4' energy: -203.400 flat angles P-C4'-P energy: -128.418 tors. eta vs tors. theta energy: -244.984 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -3084.419532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.419532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.819532 (E_RNA) where: Base-Base interactions energy: -2028.594 where: short stacking energy: -878.860 Base-Backbone interact. energy: -6.369 local terms energy: -874.856855 where: bonds (distance) C4'-P energy: -156.931 bonds (distance) P-C4' energy: -169.164 flat angles C4'-P-C4' energy: -186.918 flat angles P-C4'-P energy: -123.766 tors. eta vs tors. theta energy: -238.077 Dist. restrs. and SS energy: -174.600 (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: 266 Temperature: 1.050000 Total energy: -2908.353602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.353602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.953602 (E_RNA) where: Base-Base interactions energy: -1940.100 where: short stacking energy: -812.135 Base-Backbone interact. energy: -4.067 local terms energy: -787.786394 where: bonds (distance) C4'-P energy: -139.592 bonds (distance) P-C4' energy: -150.535 flat angles C4'-P-C4' energy: -171.188 flat angles P-C4'-P energy: -114.643 tors. eta vs tors. theta energy: -211.829 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2724.399887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.399887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.399887 (E_RNA) where: Base-Base interactions energy: -1750.864 where: short stacking energy: -746.297 Base-Backbone interact. energy: -0.953 local terms energy: -810.583585 where: bonds (distance) C4'-P energy: -151.683 bonds (distance) P-C4' energy: -149.423 flat angles C4'-P-C4' energy: -176.394 flat angles P-C4'-P energy: -129.231 tors. eta vs tors. theta energy: -203.853 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. 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: -2544.827722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.827722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.427722 (E_RNA) where: Base-Base interactions energy: -1615.171 where: short stacking energy: -720.124 Base-Backbone interact. energy: 1.617 local terms energy: -745.873651 where: bonds (distance) C4'-P energy: -142.456 bonds (distance) P-C4' energy: -149.805 flat angles C4'-P-C4' energy: -170.570 flat angles P-C4'-P energy: -97.177 tors. eta vs tors. theta energy: -185.865 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -2469.224837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.824837 (E_RNA) where: Base-Base interactions energy: -1562.563 where: short stacking energy: -676.579 Base-Backbone interact. energy: -5.654 local terms energy: -724.607652 where: bonds (distance) C4'-P energy: -141.085 bonds (distance) P-C4' energy: -141.477 flat angles C4'-P-C4' energy: -162.533 flat angles P-C4'-P energy: -90.225 tors. eta vs tors. theta energy: -189.287 Dist. restrs. and SS energy: -176.400 (S_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: -2198.095008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.095008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.695008 (E_RNA) where: Base-Base interactions energy: -1367.867 where: short stacking energy: -597.132 Base-Backbone interact. energy: -1.462 local terms energy: -643.366550 where: bonds (distance) C4'-P energy: -139.186 bonds (distance) P-C4' energy: -137.838 flat angles C4'-P-C4' energy: -130.849 flat angles P-C4'-P energy: -95.981 tors. eta vs tors. theta energy: -139.513 Dist. restrs. and SS energy: -185.400 (S_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: -1768.660843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.660843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.260843 (E_RNA) where: Base-Base interactions energy: -1041.614 where: short stacking energy: -467.353 Base-Backbone interact. energy: 1.391 local terms energy: -543.038071 where: bonds (distance) C4'-P energy: -135.180 bonds (distance) P-C4' energy: -140.172 flat angles C4'-P-C4' energy: -122.705 flat angles P-C4'-P energy: -70.574 tors. eta vs tors. theta energy: -74.407 Dist. restrs. and SS energy: -185.400 (S_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: 266 Temperature: 1.350000 Total energy: -1403.432015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.432015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1227.032015 (E_RNA) where: Base-Base interactions energy: -701.406 where: short stacking energy: -338.290 Base-Backbone interact. energy: 3.382 local terms energy: -529.007750 where: bonds (distance) C4'-P energy: -125.863 bonds (distance) P-C4' energy: -160.649 flat angles C4'-P-C4' energy: -131.470 flat angles P-C4'-P energy: -68.389 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -3308.361820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.361820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3121.161820 (E_RNA) where: Base-Base interactions energy: -2171.757 where: short stacking energy: -894.009 Base-Backbone interact. energy: -0.514 local terms energy: -948.890314 where: bonds (distance) C4'-P energy: -161.718 bonds (distance) P-C4' energy: -181.094 flat angles C4'-P-C4' energy: -184.772 flat angles P-C4'-P energy: -155.373 tors. eta vs tors. theta energy: -265.933 Dist. restrs. and SS energy: -187.200 (S_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: 267 Temperature: 0.950000 Total energy: -3186.679755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.679755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.879755 (E_RNA) where: Base-Base interactions energy: -2108.964 where: short stacking energy: -892.849 Base-Backbone interact. energy: 0.635 local terms energy: -905.550191 where: bonds (distance) C4'-P energy: -170.046 bonds (distance) P-C4' energy: -166.630 flat angles C4'-P-C4' energy: -191.446 flat angles P-C4'-P energy: -125.156 tors. eta vs tors. theta energy: -252.272 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -3010.239821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.239821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.839821 (E_RNA) where: Base-Base interactions energy: -2005.981 where: short stacking energy: -876.034 Base-Backbone interact. energy: 2.373 local terms energy: -830.232107 where: bonds (distance) C4'-P energy: -142.427 bonds (distance) P-C4' energy: -137.545 flat angles C4'-P-C4' energy: -183.579 flat angles P-C4'-P energy: -125.263 tors. eta vs tors. theta energy: -241.419 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2915.059007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.059007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.659007 (E_RNA) where: Base-Base interactions energy: -1932.563 where: short stacking energy: -767.108 Base-Backbone interact. energy: -1.194 local terms energy: -804.901759 where: bonds (distance) C4'-P energy: -144.799 bonds (distance) P-C4' energy: -145.996 flat angles C4'-P-C4' energy: -170.224 flat angles P-C4'-P energy: -127.292 tors. eta vs tors. theta energy: -216.590 Dist. restrs. and SS energy: -176.400 (S_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: 267 Temperature: 1.100000 Total energy: -2746.059540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.059540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.059540 (E_RNA) where: Base-Base interactions energy: -1785.402 where: short stacking energy: -780.301 Base-Backbone interact. energy: -1.709 local terms energy: -796.949186 where: bonds (distance) C4'-P energy: -151.018 bonds (distance) P-C4' energy: -146.041 flat angles C4'-P-C4' energy: -165.980 flat angles P-C4'-P energy: -107.185 tors. eta vs tors. theta energy: -226.726 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2538.282267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.282267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.282267 (E_RNA) where: Base-Base interactions energy: -1642.537 where: short stacking energy: -688.639 Base-Backbone interact. energy: -3.104 local terms energy: -712.641083 where: bonds (distance) C4'-P energy: -131.408 bonds (distance) P-C4' energy: -156.145 flat angles C4'-P-C4' energy: -145.682 flat angles P-C4'-P energy: -109.542 tors. eta vs tors. theta energy: -169.864 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2368.939880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.939880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.339880 (E_RNA) where: Base-Base interactions energy: -1500.091 where: short stacking energy: -638.924 Base-Backbone interact. energy: -1.791 local terms energy: -692.457824 where: bonds (distance) C4'-P energy: -126.301 bonds (distance) P-C4' energy: -149.406 flat angles C4'-P-C4' energy: -152.080 flat angles P-C4'-P energy: -97.289 tors. eta vs tors. theta energy: -167.381 Dist. restrs. and SS energy: -174.600 (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: 267 Temperature: 1.250000 Total energy: -2231.502288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.502288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.902288 (E_RNA) where: Base-Base interactions energy: -1391.380 where: short stacking energy: -615.192 Base-Backbone interact. energy: -2.741 local terms energy: -653.781042 where: bonds (distance) C4'-P energy: -121.570 bonds (distance) P-C4' energy: -116.051 flat angles C4'-P-C4' energy: -157.091 flat angles P-C4'-P energy: -92.041 tors. eta vs tors. theta energy: -167.027 Dist. restrs. and SS energy: -183.600 (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: 267 Temperature: 1.300000 Total energy: -1823.536084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.536084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.536084 (E_RNA) where: Base-Base interactions energy: -1028.557 where: short stacking energy: -464.996 Base-Backbone interact. energy: 0.854 local terms energy: -615.833036 where: bonds (distance) C4'-P energy: -137.984 bonds (distance) P-C4' energy: -141.616 flat angles C4'-P-C4' energy: -159.547 flat angles P-C4'-P energy: -91.203 tors. eta vs tors. theta energy: -85.483 Dist. restrs. and SS energy: -180.000 (S_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: 267 Temperature: 1.350000 Total energy: -1508.236598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.236598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1322.836598 (E_RNA) where: Base-Base interactions energy: -767.738 where: short stacking energy: -380.271 Base-Backbone interact. energy: -2.858 local terms energy: -552.241303 where: bonds (distance) C4'-P energy: -142.531 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -133.666 flat angles P-C4'-P energy: -89.344 tors. eta vs tors. theta energy: -47.566 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -3292.075235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.075235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.675235 (E_RNA) where: Base-Base interactions energy: -2179.748 where: short stacking energy: -936.424 Base-Backbone interact. energy: -1.970 local terms energy: -924.956882 where: bonds (distance) C4'-P energy: -174.026 bonds (distance) P-C4' energy: -168.428 flat angles C4'-P-C4' energy: -186.878 flat angles P-C4'-P energy: -127.026 tors. eta vs tors. theta energy: -268.600 Dist. restrs. and SS energy: -185.400 (S_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: 268 Temperature: 0.950000 Total energy: -3141.656827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.656827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2970.656827 (E_RNA) where: Base-Base interactions energy: -2082.354 where: short stacking energy: -888.293 Base-Backbone interact. energy: -4.869 local terms energy: -883.433909 where: bonds (distance) C4'-P energy: -147.614 bonds (distance) P-C4' energy: -166.291 flat angles C4'-P-C4' energy: -187.734 flat angles P-C4'-P energy: -131.225 tors. eta vs tors. theta energy: -250.569 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2986.724482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.724482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.524482 (E_RNA) where: Base-Base interactions energy: -1957.116 where: short stacking energy: -828.628 Base-Backbone interact. energy: -1.858 local terms energy: -849.550397 where: bonds (distance) C4'-P energy: -155.213 bonds (distance) P-C4' energy: -146.696 flat angles C4'-P-C4' energy: -193.060 flat angles P-C4'-P energy: -123.438 tors. eta vs tors. theta energy: -231.143 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2945.790603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2945.790603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.390603 (E_RNA) where: Base-Base interactions energy: -1927.359 where: short stacking energy: -815.220 Base-Backbone interact. energy: -5.747 local terms energy: -836.284909 where: bonds (distance) C4'-P energy: -151.322 bonds (distance) P-C4' energy: -168.011 flat angles C4'-P-C4' energy: -181.864 flat angles P-C4'-P energy: -112.651 tors. eta vs tors. theta energy: -222.437 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2737.765113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.765113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.765113 (E_RNA) where: Base-Base interactions energy: -1802.742 where: short stacking energy: -775.795 Base-Backbone interact. energy: -4.962 local terms energy: -768.061945 where: bonds (distance) C4'-P energy: -131.390 bonds (distance) P-C4' energy: -152.106 flat angles C4'-P-C4' energy: -181.942 flat angles P-C4'-P energy: -100.600 tors. eta vs tors. theta energy: -202.024 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2585.058848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.058848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.058848 (E_RNA) where: Base-Base interactions energy: -1640.301 where: short stacking energy: -716.632 Base-Backbone interact. energy: 3.677 local terms energy: -768.434395 where: bonds (distance) C4'-P energy: -155.130 bonds (distance) P-C4' energy: -140.995 flat angles C4'-P-C4' energy: -167.258 flat angles P-C4'-P energy: -126.427 tors. eta vs tors. theta energy: -178.625 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2390.495186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.095186 (E_RNA) where: Base-Base interactions energy: -1516.734 where: short stacking energy: -670.171 Base-Backbone interact. energy: -5.307 local terms energy: -692.053872 where: bonds (distance) C4'-P energy: -127.883 bonds (distance) P-C4' energy: -133.086 flat angles C4'-P-C4' energy: -165.260 flat angles P-C4'-P energy: -99.340 tors. eta vs tors. theta energy: -166.485 Dist. restrs. and SS energy: -176.400 (S_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: 268 Temperature: 1.250000 Total energy: -2199.670060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.670060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.870060 (E_RNA) where: Base-Base interactions energy: -1332.462 where: short stacking energy: -566.641 Base-Backbone interact. energy: 0.595 local terms energy: -686.003854 where: bonds (distance) C4'-P energy: -148.276 bonds (distance) P-C4' energy: -133.708 flat angles C4'-P-C4' energy: -148.743 flat angles P-C4'-P energy: -104.026 tors. eta vs tors. theta energy: -151.250 Dist. restrs. and SS energy: -181.800 (S_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: 268 Temperature: 1.300000 Total energy: -1799.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.134735 (E_RNA) where: Base-Base interactions energy: -1073.898 where: short stacking energy: -479.716 Base-Backbone interact. energy: -4.114 local terms energy: -543.122458 where: bonds (distance) C4'-P energy: -114.622 bonds (distance) P-C4' energy: -124.341 flat angles C4'-P-C4' energy: -137.092 flat angles P-C4'-P energy: -75.751 tors. eta vs tors. theta energy: -91.317 Dist. restrs. and SS energy: -178.200 (S_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: 268 Temperature: 1.350000 Total energy: -1449.924074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.924074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1273.524074 (E_RNA) where: Base-Base interactions energy: -805.180 where: short stacking energy: -374.820 Base-Backbone interact. energy: 0.843 local terms energy: -469.187586 where: bonds (distance) C4'-P energy: -112.295 bonds (distance) P-C4' energy: -134.729 flat angles C4'-P-C4' energy: -123.690 flat angles P-C4'-P energy: -55.820 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -3300.140251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3300.140251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.740251 (E_RNA) where: Base-Base interactions energy: -2164.340 where: short stacking energy: -910.527 Base-Backbone interact. energy: -3.552 local terms energy: -946.848376 where: bonds (distance) C4'-P energy: -179.153 bonds (distance) P-C4' energy: -183.674 flat angles C4'-P-C4' energy: -186.312 flat angles P-C4'-P energy: -128.282 tors. eta vs tors. theta energy: -269.428 Dist. restrs. and SS energy: -185.400 (S_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: -3143.888393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3143.888393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.088393 (E_RNA) where: Base-Base interactions energy: -2083.649 where: short stacking energy: -886.287 Base-Backbone interact. energy: 0.324 local terms energy: -887.763614 where: bonds (distance) C4'-P energy: -160.385 bonds (distance) P-C4' energy: -159.365 flat angles C4'-P-C4' energy: -185.855 flat angles P-C4'-P energy: -131.397 tors. eta vs tors. theta energy: -250.761 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -3000.393519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.393519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.993519 (E_RNA) where: Base-Base interactions energy: -1971.400 where: short stacking energy: -829.851 Base-Backbone interact. energy: -3.456 local terms energy: -849.137623 where: bonds (distance) C4'-P energy: -153.459 bonds (distance) P-C4' energy: -171.616 flat angles C4'-P-C4' energy: -182.923 flat angles P-C4'-P energy: -111.081 tors. eta vs tors. theta energy: -230.058 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2924.126281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.126281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.726281 (E_RNA) where: Base-Base interactions energy: -1903.895 where: short stacking energy: -808.895 Base-Backbone interact. energy: -0.064 local terms energy: -843.766997 where: bonds (distance) C4'-P energy: -148.307 bonds (distance) P-C4' energy: -156.467 flat angles C4'-P-C4' energy: -179.818 flat angles P-C4'-P energy: -129.510 tors. eta vs tors. theta energy: -229.665 Dist. restrs. and SS energy: -176.400 (S_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: 269 Temperature: 1.100000 Total energy: -2767.266001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.266001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.066001 (E_RNA) where: Base-Base interactions energy: -1841.272 where: short stacking energy: -772.253 Base-Backbone interact. energy: -2.081 local terms energy: -763.713675 where: bonds (distance) C4'-P energy: -147.756 bonds (distance) P-C4' energy: -149.273 flat angles C4'-P-C4' energy: -157.489 flat angles P-C4'-P energy: -105.986 tors. eta vs tors. theta energy: -203.209 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2572.558007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.558007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.558007 (E_RNA) where: Base-Base interactions energy: -1657.465 where: short stacking energy: -734.695 Base-Backbone interact. energy: -2.473 local terms energy: -732.620811 where: bonds (distance) C4'-P energy: -147.707 bonds (distance) P-C4' energy: -129.543 flat angles C4'-P-C4' energy: -161.627 flat angles P-C4'-P energy: -107.786 tors. eta vs tors. theta energy: -185.958 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2383.445118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.445118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.645118 (E_RNA) where: Base-Base interactions energy: -1539.792 where: short stacking energy: -665.387 Base-Backbone interact. energy: -0.773 local terms energy: -670.080570 where: bonds (distance) C4'-P energy: -121.641 bonds (distance) P-C4' energy: -139.342 flat angles C4'-P-C4' energy: -152.974 flat angles P-C4'-P energy: -91.628 tors. eta vs tors. theta energy: -164.496 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2258.574065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.574065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.174065 (E_RNA) where: Base-Base interactions energy: -1403.831 where: short stacking energy: -614.150 Base-Backbone interact. energy: 5.104 local terms energy: -674.446725 where: bonds (distance) C4'-P energy: -145.558 bonds (distance) P-C4' energy: -121.400 flat angles C4'-P-C4' energy: -147.916 flat angles P-C4'-P energy: -99.021 tors. eta vs tors. theta energy: -160.552 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1788.491441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.491441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.691441 (E_RNA) where: Base-Base interactions energy: -1080.817 where: short stacking energy: -482.265 Base-Backbone interact. energy: -3.657 local terms energy: -522.217541 where: bonds (distance) C4'-P energy: -134.218 bonds (distance) P-C4' energy: -135.704 flat angles C4'-P-C4' energy: -134.095 flat angles P-C4'-P energy: -41.254 tors. eta vs tors. theta energy: -76.947 Dist. restrs. and SS energy: -181.800 (S_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: 269 Temperature: 1.350000 Total energy: -1490.937833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.937833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.137833 (E_RNA) where: Base-Base interactions energy: -790.505 where: short stacking energy: -378.268 Base-Backbone interact. energy: -2.315 local terms energy: -516.317622 where: bonds (distance) C4'-P energy: -127.353 bonds (distance) P-C4' energy: -146.369 flat angles C4'-P-C4' energy: -125.272 flat angles P-C4'-P energy: -67.005 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -3276.572694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3276.572694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3089.372694 (E_RNA) where: Base-Base interactions energy: -2190.590 where: short stacking energy: -895.251 Base-Backbone interact. energy: -0.468 local terms energy: -898.314510 where: bonds (distance) C4'-P energy: -162.079 bonds (distance) P-C4' energy: -160.664 flat angles C4'-P-C4' energy: -194.062 flat angles P-C4'-P energy: -129.279 tors. eta vs tors. theta energy: -252.231 Dist. restrs. and SS energy: -187.200 (S_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: -3125.537273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.537273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.337273 (E_RNA) where: Base-Base interactions energy: -2097.960 where: short stacking energy: -886.147 Base-Backbone interact. energy: 3.095 local terms energy: -861.472316 where: bonds (distance) C4'-P energy: -159.697 bonds (distance) P-C4' energy: -148.945 flat angles C4'-P-C4' energy: -181.469 flat angles P-C4'-P energy: -127.334 tors. eta vs tors. theta energy: -244.027 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2981.323785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.323785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.323785 (E_RNA) where: Base-Base interactions energy: -1977.578 where: short stacking energy: -827.423 Base-Backbone interact. energy: 2.686 local terms energy: -826.431496 where: bonds (distance) C4'-P energy: -138.272 bonds (distance) P-C4' energy: -178.580 flat angles C4'-P-C4' energy: -169.304 flat angles P-C4'-P energy: -114.178 tors. eta vs tors. theta energy: -226.098 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2903.682018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.682018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.082018 (E_RNA) where: Base-Base interactions energy: -1911.060 where: short stacking energy: -800.096 Base-Backbone interact. energy: -4.987 local terms energy: -813.034587 where: bonds (distance) C4'-P energy: -136.637 bonds (distance) P-C4' energy: -152.823 flat angles C4'-P-C4' energy: -180.284 flat angles P-C4'-P energy: -106.205 tors. eta vs tors. theta energy: -237.085 Dist. restrs. and SS energy: -174.600 (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: 270 Temperature: 1.100000 Total energy: -2743.228647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.228647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.228647 (E_RNA) where: Base-Base interactions energy: -1815.170 where: short stacking energy: -780.111 Base-Backbone interact. energy: -3.414 local terms energy: -762.644077 where: bonds (distance) C4'-P energy: -132.372 bonds (distance) P-C4' energy: -146.353 flat angles C4'-P-C4' energy: -170.144 flat angles P-C4'-P energy: -113.335 tors. eta vs tors. theta energy: -200.441 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2535.372202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.372202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.972202 (E_RNA) where: Base-Base interactions energy: -1618.304 where: short stacking energy: -685.705 Base-Backbone interact. energy: -2.501 local terms energy: -729.166964 where: bonds (distance) C4'-P energy: -135.413 bonds (distance) P-C4' energy: -162.927 flat angles C4'-P-C4' energy: -163.865 flat angles P-C4'-P energy: -101.533 tors. eta vs tors. theta energy: -165.429 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2358.404717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.404717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.804717 (E_RNA) where: Base-Base interactions energy: -1499.008 where: short stacking energy: -636.229 Base-Backbone interact. energy: -1.055 local terms energy: -683.742062 where: bonds (distance) C4'-P energy: -144.573 bonds (distance) P-C4' energy: -132.035 flat angles C4'-P-C4' energy: -143.374 flat angles P-C4'-P energy: -109.018 tors. eta vs tors. theta energy: -154.742 Dist. restrs. and SS energy: -174.600 (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: 270 Temperature: 1.250000 Total energy: -2252.279524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.279524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.279524 (E_RNA) where: Base-Base interactions energy: -1402.552 where: short stacking energy: -621.685 Base-Backbone interact. energy: -4.708 local terms energy: -665.019818 where: bonds (distance) C4'-P energy: -123.517 bonds (distance) P-C4' energy: -133.202 flat angles C4'-P-C4' energy: -163.783 flat angles P-C4'-P energy: -96.409 tors. eta vs tors. theta energy: -148.110 Dist. restrs. and SS energy: -180.000 (S_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: 270 Temperature: 1.300000 Total energy: -1806.422257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.422257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.422257 (E_RNA) where: Base-Base interactions energy: -1054.152 where: short stacking energy: -478.482 Base-Backbone interact. energy: 0.327 local terms energy: -572.597948 where: bonds (distance) C4'-P energy: -136.192 bonds (distance) P-C4' energy: -134.924 flat angles C4'-P-C4' energy: -134.077 flat angles P-C4'-P energy: -81.236 tors. eta vs tors. theta energy: -86.170 Dist. restrs. and SS energy: -180.000 (S_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: 270 Temperature: 1.350000 Total energy: -1480.728780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.728780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1298.928780 (E_RNA) where: Base-Base interactions energy: -798.601 where: short stacking energy: -384.131 Base-Backbone interact. energy: -2.024 local terms energy: -498.304522 where: bonds (distance) C4'-P energy: -122.856 bonds (distance) P-C4' energy: -148.702 flat angles C4'-P-C4' energy: -94.359 flat angles P-C4'-P energy: -85.219 tors. eta vs tors. theta energy: -47.169 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -3292.129465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3292.129465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.929465 (E_RNA) where: Base-Base interactions energy: -2196.365 where: short stacking energy: -908.093 Base-Backbone interact. energy: -2.586 local terms energy: -905.978388 where: bonds (distance) C4'-P energy: -184.150 bonds (distance) P-C4' energy: -164.563 flat angles C4'-P-C4' energy: -187.246 flat angles P-C4'-P energy: -117.404 tors. eta vs tors. theta energy: -252.616 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -3133.302344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.302344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.302344 (E_RNA) where: Base-Base interactions energy: -2079.345 where: short stacking energy: -903.107 Base-Backbone interact. energy: -1.870 local terms energy: -881.087911 where: bonds (distance) C4'-P energy: -176.166 bonds (distance) P-C4' energy: -160.303 flat angles C4'-P-C4' energy: -176.863 flat angles P-C4'-P energy: -125.304 tors. eta vs tors. theta energy: -242.451 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -3005.019210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.019210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.019210 (E_RNA) where: Base-Base interactions energy: -1958.124 where: short stacking energy: -814.727 Base-Backbone interact. energy: -0.124 local terms energy: -866.771410 where: bonds (distance) C4'-P energy: -144.212 bonds (distance) P-C4' energy: -169.057 flat angles C4'-P-C4' energy: -184.522 flat angles P-C4'-P energy: -130.179 tors. eta vs tors. theta energy: -238.802 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2959.880776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.880776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.080776 (E_RNA) where: Base-Base interactions energy: -1948.895 where: short stacking energy: -816.417 Base-Backbone interact. energy: -1.237 local terms energy: -836.948934 where: bonds (distance) C4'-P energy: -138.731 bonds (distance) P-C4' energy: -164.238 flat angles C4'-P-C4' energy: -174.942 flat angles P-C4'-P energy: -115.792 tors. eta vs tors. theta energy: -243.246 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2729.728427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.728427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.128427 (E_RNA) where: Base-Base interactions energy: -1806.628 where: short stacking energy: -754.203 Base-Backbone interact. energy: -1.626 local terms energy: -755.874463 where: bonds (distance) C4'-P energy: -119.981 bonds (distance) P-C4' energy: -147.528 flat angles C4'-P-C4' energy: -177.629 flat angles P-C4'-P energy: -103.799 tors. eta vs tors. theta energy: -206.938 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2517.101948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.101948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.701948 (E_RNA) where: Base-Base interactions energy: -1624.188 where: short stacking energy: -697.891 Base-Backbone interact. energy: -2.283 local terms energy: -705.230485 where: bonds (distance) C4'-P energy: -135.508 bonds (distance) P-C4' energy: -134.808 flat angles C4'-P-C4' energy: -169.677 flat angles P-C4'-P energy: -92.997 tors. eta vs tors. theta energy: -172.241 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2346.365610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.365610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.365610 (E_RNA) where: Base-Base interactions energy: -1490.165 where: short stacking energy: -655.486 Base-Backbone interact. energy: 0.226 local terms energy: -676.426940 where: bonds (distance) C4'-P energy: -130.503 bonds (distance) P-C4' energy: -151.028 flat angles C4'-P-C4' energy: -153.519 flat angles P-C4'-P energy: -84.084 tors. eta vs tors. theta energy: -157.293 Dist. restrs. and SS energy: -180.000 (S_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: -2234.497618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.097618 (E_RNA) where: Base-Base interactions energy: -1380.358 where: short stacking energy: -605.164 Base-Backbone interact. energy: 5.208 local terms energy: -673.947711 where: bonds (distance) C4'-P energy: -129.042 bonds (distance) P-C4' energy: -145.466 flat angles C4'-P-C4' energy: -144.373 flat angles P-C4'-P energy: -103.451 tors. eta vs tors. theta energy: -151.615 Dist. restrs. and SS energy: -185.400 (S_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: 271 Temperature: 1.300000 Total energy: -1799.883167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.883167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.883167 (E_RNA) where: Base-Base interactions energy: -1013.354 where: short stacking energy: -417.028 Base-Backbone interact. energy: -1.012 local terms energy: -605.517309 where: bonds (distance) C4'-P energy: -128.545 bonds (distance) P-C4' energy: -162.788 flat angles C4'-P-C4' energy: -137.433 flat angles P-C4'-P energy: -111.039 tors. eta vs tors. theta energy: -65.712 Dist. restrs. and SS energy: -180.000 (S_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: 271 Temperature: 1.350000 Total energy: -1419.455171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.455171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.855171 (E_RNA) where: Base-Base interactions energy: -721.919 where: short stacking energy: -334.951 Base-Backbone interact. energy: -1.264 local terms energy: -512.672072 where: bonds (distance) C4'-P energy: -137.131 bonds (distance) P-C4' energy: -148.219 flat angles C4'-P-C4' energy: -117.254 flat angles P-C4'-P energy: -90.064 tors. eta vs tors. theta energy: -20.004 Dist. restrs. and SS energy: -183.600 (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: 272 Temperature: 0.900000 Total energy: -3281.394790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3281.394790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.794790 (E_RNA) where: Base-Base interactions energy: -2178.559 where: short stacking energy: -901.101 Base-Backbone interact. energy: -2.697 local terms energy: -916.538808 where: bonds (distance) C4'-P energy: -164.500 bonds (distance) P-C4' energy: -157.286 flat angles C4'-P-C4' energy: -206.714 flat angles P-C4'-P energy: -130.601 tors. eta vs tors. theta energy: -257.438 Dist. restrs. and SS energy: -183.600 (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: 272 Temperature: 0.950000 Total energy: -3130.195848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.195848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.595848 (E_RNA) where: Base-Base interactions energy: -2084.404 where: short stacking energy: -880.360 Base-Backbone interact. energy: -2.548 local terms energy: -868.643512 where: bonds (distance) C4'-P energy: -169.620 bonds (distance) P-C4' energy: -162.353 flat angles C4'-P-C4' energy: -181.446 flat angles P-C4'-P energy: -112.858 tors. eta vs tors. theta energy: -242.366 Dist. restrs. and SS energy: -174.600 (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: 272 Temperature: 1.000000 Total energy: -3029.401004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.401004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2849.401004 (E_RNA) where: Base-Base interactions energy: -1965.638 where: short stacking energy: -812.919 Base-Backbone interact. energy: -5.636 local terms energy: -878.127154 where: bonds (distance) C4'-P energy: -165.789 bonds (distance) P-C4' energy: -163.090 flat angles C4'-P-C4' energy: -182.437 flat angles P-C4'-P energy: -128.169 tors. eta vs tors. theta energy: -238.643 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2908.508504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2908.508504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.908504 (E_RNA) where: Base-Base interactions energy: -1909.570 where: short stacking energy: -808.744 Base-Backbone interact. energy: -1.686 local terms energy: -822.652335 where: bonds (distance) C4'-P energy: -141.259 bonds (distance) P-C4' energy: -156.153 flat angles C4'-P-C4' energy: -174.374 flat angles P-C4'-P energy: -131.210 tors. eta vs tors. theta energy: -219.657 Dist. restrs. and SS energy: -174.600 (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: 272 Temperature: 1.100000 Total energy: -2780.698342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.698342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.898342 (E_RNA) where: Base-Base interactions energy: -1839.456 where: short stacking energy: -781.023 Base-Backbone interact. energy: -7.038 local terms energy: -770.404628 where: bonds (distance) C4'-P energy: -146.650 bonds (distance) P-C4' energy: -141.538 flat angles C4'-P-C4' energy: -170.643 flat angles P-C4'-P energy: -106.757 tors. eta vs tors. theta energy: -204.817 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2505.101399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.101399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.701399 (E_RNA) where: Base-Base interactions energy: -1595.154 where: short stacking energy: -700.116 Base-Backbone interact. energy: -2.183 local terms energy: -722.364023 where: bonds (distance) C4'-P energy: -141.856 bonds (distance) P-C4' energy: -126.483 flat angles C4'-P-C4' energy: -169.644 flat angles P-C4'-P energy: -111.842 tors. eta vs tors. theta energy: -172.538 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2389.140315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.140315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.140315 (E_RNA) where: Base-Base interactions energy: -1501.943 where: short stacking energy: -650.898 Base-Backbone interact. energy: -3.109 local terms energy: -704.087930 where: bonds (distance) C4'-P energy: -144.329 bonds (distance) P-C4' energy: -139.854 flat angles C4'-P-C4' energy: -160.570 flat angles P-C4'-P energy: -102.082 tors. eta vs tors. theta energy: -157.253 Dist. restrs. and SS energy: -180.000 (S_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: 272 Temperature: 1.250000 Total energy: -2191.058962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.058962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.458962 (E_RNA) where: Base-Base interactions energy: -1343.842 where: short stacking energy: -553.577 Base-Backbone interact. energy: -6.357 local terms energy: -657.259493 where: bonds (distance) C4'-P energy: -144.693 bonds (distance) P-C4' energy: -146.052 flat angles C4'-P-C4' energy: -131.837 flat angles P-C4'-P energy: -102.811 tors. eta vs tors. theta energy: -131.867 Dist. restrs. and SS energy: -183.600 (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: 272 Temperature: 1.300000 Total energy: -1792.362338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.362338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.362338 (E_RNA) where: Base-Base interactions energy: -1082.873 where: short stacking energy: -495.418 Base-Backbone interact. energy: 0.609 local terms energy: -530.098225 where: bonds (distance) C4'-P energy: -112.613 bonds (distance) P-C4' energy: -126.867 flat angles C4'-P-C4' energy: -135.408 flat angles P-C4'-P energy: -78.909 tors. eta vs tors. theta energy: -76.301 Dist. restrs. and SS energy: -180.000 (S_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: 272 Temperature: 1.350000 Total energy: -1373.817143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1373.817143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.017143 (E_RNA) where: Base-Base interactions energy: -725.971 where: short stacking energy: -375.271 Base-Backbone interact. energy: 1.432 local terms energy: -467.477698 where: bonds (distance) C4'-P energy: -117.007 bonds (distance) P-C4' energy: -131.094 flat angles C4'-P-C4' energy: -109.487 flat angles P-C4'-P energy: -85.305 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -3318.487911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.487911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.287911 (E_RNA) where: Base-Base interactions energy: -2206.381 where: short stacking energy: -915.981 Base-Backbone interact. energy: -1.532 local terms energy: -923.375200 where: bonds (distance) C4'-P energy: -149.211 bonds (distance) P-C4' energy: -167.013 flat angles C4'-P-C4' energy: -200.645 flat angles P-C4'-P energy: -139.231 tors. eta vs tors. theta energy: -267.275 Dist. restrs. and SS energy: -187.200 (S_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: 273 Temperature: 0.950000 Total energy: -3156.015558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.015558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.415558 (E_RNA) where: Base-Base interactions energy: -2089.404 where: short stacking energy: -906.685 Base-Backbone interact. energy: -1.711 local terms energy: -890.300122 where: bonds (distance) C4'-P energy: -159.079 bonds (distance) P-C4' energy: -161.501 flat angles C4'-P-C4' energy: -197.048 flat angles P-C4'-P energy: -116.065 tors. eta vs tors. theta energy: -256.607 Dist. restrs. and SS energy: -174.600 (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: 273 Temperature: 1.000000 Total energy: -3036.145308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.145308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.545308 (E_RNA) where: Base-Base interactions energy: -2006.690 where: short stacking energy: -835.514 Base-Backbone interact. energy: -4.482 local terms energy: -850.373416 where: bonds (distance) C4'-P energy: -162.864 bonds (distance) P-C4' energy: -160.059 flat angles C4'-P-C4' energy: -180.619 flat angles P-C4'-P energy: -113.869 tors. eta vs tors. theta energy: -232.963 Dist. restrs. and SS energy: -174.600 (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: 273 Temperature: 1.050000 Total energy: -2916.384745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.384745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.784745 (E_RNA) where: Base-Base interactions energy: -1906.540 where: short stacking energy: -815.267 Base-Backbone interact. energy: -3.049 local terms energy: -832.195504 where: bonds (distance) C4'-P energy: -149.259 bonds (distance) P-C4' energy: -144.940 flat angles C4'-P-C4' energy: -181.979 flat angles P-C4'-P energy: -124.159 tors. eta vs tors. theta energy: -231.858 Dist. restrs. and SS energy: -174.600 (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: 273 Temperature: 1.100000 Total energy: -2771.551136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.551136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.551136 (E_RNA) where: Base-Base interactions energy: -1818.962 where: short stacking energy: -756.690 Base-Backbone interact. energy: -4.403 local terms energy: -786.186237 where: bonds (distance) C4'-P energy: -151.955 bonds (distance) P-C4' energy: -151.137 flat angles C4'-P-C4' energy: -169.439 flat angles P-C4'-P energy: -118.740 tors. eta vs tors. theta energy: -194.916 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2527.122365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.122365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.322365 (E_RNA) where: Base-Base interactions energy: -1585.344 where: short stacking energy: -690.300 Base-Backbone interact. energy: -2.215 local terms energy: -757.763437 where: bonds (distance) C4'-P energy: -139.803 bonds (distance) P-C4' energy: -135.742 flat angles C4'-P-C4' energy: -188.575 flat angles P-C4'-P energy: -105.803 tors. eta vs tors. theta energy: -187.840 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2329.724844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.724844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.524844 (E_RNA) where: Base-Base interactions energy: -1449.672 where: short stacking energy: -635.413 Base-Backbone interact. energy: -1.067 local terms energy: -700.786196 where: bonds (distance) C4'-P energy: -138.976 bonds (distance) P-C4' energy: -162.369 flat angles C4'-P-C4' energy: -151.452 flat angles P-C4'-P energy: -85.189 tors. eta vs tors. theta energy: -162.801 Dist. restrs. and SS energy: -178.200 (S_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: 273 Temperature: 1.250000 Total energy: -2180.028924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.028924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.428924 (E_RNA) where: Base-Base interactions energy: -1335.694 where: short stacking energy: -569.567 Base-Backbone interact. energy: -2.075 local terms energy: -658.660247 where: bonds (distance) C4'-P energy: -150.543 bonds (distance) P-C4' energy: -141.675 flat angles C4'-P-C4' energy: -148.915 flat angles P-C4'-P energy: -79.400 tors. eta vs tors. theta energy: -138.127 Dist. restrs. and SS energy: -183.600 (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: 273 Temperature: 1.300000 Total energy: -1817.354196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.354196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.754196 (E_RNA) where: Base-Base interactions energy: -1061.504 where: short stacking energy: -495.673 Base-Backbone interact. energy: 0.035 local terms energy: -572.284881 where: bonds (distance) C4'-P energy: -120.187 bonds (distance) P-C4' energy: -138.217 flat angles C4'-P-C4' energy: -125.535 flat angles P-C4'-P energy: -82.672 tors. eta vs tors. theta energy: -105.675 Dist. restrs. and SS energy: -183.600 (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: 273 Temperature: 1.350000 Total energy: -1378.691307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1378.691307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1205.891307 (E_RNA) where: Base-Base interactions energy: -714.380 where: short stacking energy: -346.535 Base-Backbone interact. energy: 2.216 local terms energy: -493.727190 where: bonds (distance) C4'-P energy: -107.629 bonds (distance) P-C4' energy: -119.010 flat angles C4'-P-C4' energy: -137.473 flat angles P-C4'-P energy: -89.504 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -3272.823077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3272.823077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3085.623077 (E_RNA) where: Base-Base interactions energy: -2184.125 where: short stacking energy: -908.671 Base-Backbone interact. energy: -0.317 local terms energy: -901.181205 where: bonds (distance) C4'-P energy: -165.701 bonds (distance) P-C4' energy: -170.379 flat angles C4'-P-C4' energy: -187.190 flat angles P-C4'-P energy: -115.927 tors. eta vs tors. theta energy: -261.984 Dist. restrs. and SS energy: -187.200 (S_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: 274 Temperature: 0.950000 Total energy: -3133.237845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.237845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2960.437845 (E_RNA) where: Base-Base interactions energy: -2072.170 where: short stacking energy: -882.592 Base-Backbone interact. energy: -1.400 local terms energy: -886.867058 where: bonds (distance) C4'-P energy: -155.857 bonds (distance) P-C4' energy: -155.442 flat angles C4'-P-C4' energy: -184.180 flat angles P-C4'-P energy: -136.274 tors. eta vs tors. theta energy: -255.114 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -3033.388199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.388199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.188199 (E_RNA) where: Base-Base interactions energy: -1995.850 where: short stacking energy: -841.702 Base-Backbone interact. energy: -7.035 local terms energy: -852.302265 where: bonds (distance) C4'-P energy: -159.264 bonds (distance) P-C4' energy: -151.200 flat angles C4'-P-C4' energy: -173.781 flat angles P-C4'-P energy: -126.069 tors. eta vs tors. theta energy: -241.988 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2954.210539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.210539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.210539 (E_RNA) where: Base-Base interactions energy: -1976.871 where: short stacking energy: -820.432 Base-Backbone interact. energy: -1.906 local terms energy: -795.433667 where: bonds (distance) C4'-P energy: -122.525 bonds (distance) P-C4' energy: -138.191 flat angles C4'-P-C4' energy: -181.573 flat angles P-C4'-P energy: -119.194 tors. eta vs tors. theta energy: -233.951 Dist. restrs. and SS energy: -180.000 (S_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: 274 Temperature: 1.100000 Total energy: -2766.658335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.658335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.058335 (E_RNA) where: Base-Base interactions energy: -1826.950 where: short stacking energy: -777.260 Base-Backbone interact. energy: -4.979 local terms energy: -769.130328 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -139.218 flat angles C4'-P-C4' energy: -166.388 flat angles P-C4'-P energy: -111.799 tors. eta vs tors. theta energy: -206.904 Dist. restrs. and SS energy: -165.600 (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: 274 Temperature: 1.150000 Total energy: -2509.680475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.680475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.080475 (E_RNA) where: Base-Base interactions energy: -1589.123 where: short stacking energy: -696.747 Base-Backbone interact. energy: -3.550 local terms energy: -733.407901 where: bonds (distance) C4'-P energy: -160.842 bonds (distance) P-C4' energy: -133.379 flat angles C4'-P-C4' energy: -157.049 flat angles P-C4'-P energy: -110.589 tors. eta vs tors. theta energy: -171.550 Dist. restrs. and SS energy: -183.600 (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: 274 Temperature: 1.200000 Total energy: -2395.718406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.718406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.718406 (E_RNA) where: Base-Base interactions energy: -1507.231 where: short stacking energy: -620.018 Base-Backbone interact. energy: -3.221 local terms energy: -705.267153 where: bonds (distance) C4'-P energy: -141.162 bonds (distance) P-C4' energy: -146.151 flat angles C4'-P-C4' energy: -168.806 flat angles P-C4'-P energy: -99.034 tors. eta vs tors. theta energy: -150.114 Dist. restrs. and SS energy: -180.000 (S_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: 274 Temperature: 1.250000 Total energy: -2090.778769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.778769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.378769 (E_RNA) where: Base-Base interactions energy: -1276.027 where: short stacking energy: -536.334 Base-Backbone interact. energy: 0.490 local terms energy: -629.842487 where: bonds (distance) C4'-P energy: -130.842 bonds (distance) P-C4' energy: -132.129 flat angles C4'-P-C4' energy: -162.888 flat angles P-C4'-P energy: -72.304 tors. eta vs tors. theta energy: -131.680 Dist. restrs. and SS energy: -185.400 (S_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: 274 Temperature: 1.300000 Total energy: -1889.274553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.274553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.074553 (E_RNA) where: Base-Base interactions energy: -1123.237 where: short stacking energy: -491.556 Base-Backbone interact. energy: -3.232 local terms energy: -584.605711 where: bonds (distance) C4'-P energy: -123.484 bonds (distance) P-C4' energy: -147.447 flat angles C4'-P-C4' energy: -137.325 flat angles P-C4'-P energy: -82.356 tors. eta vs tors. theta energy: -93.993 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1412.023789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.023789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1235.623789 (E_RNA) where: Base-Base interactions energy: -728.367 where: short stacking energy: -335.913 Base-Backbone interact. energy: 1.021 local terms energy: -508.277986 where: bonds (distance) C4'-P energy: -135.599 bonds (distance) P-C4' energy: -131.783 flat angles C4'-P-C4' energy: -130.927 flat angles P-C4'-P energy: -72.765 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -3283.783627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.783627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.383627 (E_RNA) where: Base-Base interactions energy: -2190.236 where: short stacking energy: -907.074 Base-Backbone interact. energy: -2.175 local terms energy: -905.972574 where: bonds (distance) C4'-P energy: -150.656 bonds (distance) P-C4' energy: -171.072 flat angles C4'-P-C4' energy: -190.323 flat angles P-C4'-P energy: -136.774 tors. eta vs tors. theta energy: -257.147 Dist. restrs. and SS energy: -185.400 (S_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: 275 Temperature: 0.950000 Total energy: -3137.877134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.877134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.277134 (E_RNA) where: Base-Base interactions energy: -2062.852 where: short stacking energy: -900.345 Base-Backbone interact. energy: -0.444 local terms energy: -899.980781 where: bonds (distance) C4'-P energy: -150.544 bonds (distance) P-C4' energy: -163.480 flat angles C4'-P-C4' energy: -193.142 flat angles P-C4'-P energy: -143.719 tors. eta vs tors. theta energy: -249.097 Dist. restrs. and SS energy: -174.600 (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: 275 Temperature: 1.000000 Total energy: -3013.383073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.383073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.783073 (E_RNA) where: Base-Base interactions energy: -1999.515 where: short stacking energy: -843.738 Base-Backbone interact. energy: 1.173 local terms energy: -840.441220 where: bonds (distance) C4'-P energy: -146.193 bonds (distance) P-C4' energy: -169.946 flat angles C4'-P-C4' energy: -187.993 flat angles P-C4'-P energy: -116.915 tors. eta vs tors. theta energy: -219.394 Dist. restrs. and SS energy: -174.600 (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: 275 Temperature: 1.050000 Total energy: -2923.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.449629 (E_RNA) where: Base-Base interactions energy: -1935.762 where: short stacking energy: -813.605 Base-Backbone interact. energy: -3.130 local terms energy: -808.557501 where: bonds (distance) C4'-P energy: -141.323 bonds (distance) P-C4' energy: -151.228 flat angles C4'-P-C4' energy: -160.355 flat angles P-C4'-P energy: -113.171 tors. eta vs tors. theta energy: -242.481 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2708.983842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.983842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.183842 (E_RNA) where: Base-Base interactions energy: -1765.570 where: short stacking energy: -756.862 Base-Backbone interact. energy: -5.117 local terms energy: -774.496609 where: bonds (distance) C4'-P energy: -123.298 bonds (distance) P-C4' energy: -166.714 flat angles C4'-P-C4' energy: -170.611 flat angles P-C4'-P energy: -109.048 tors. eta vs tors. theta energy: -204.825 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2554.099742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.099742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.899742 (E_RNA) where: Base-Base interactions energy: -1616.432 where: short stacking energy: -697.615 Base-Backbone interact. energy: 1.337 local terms energy: -751.803788 where: bonds (distance) C4'-P energy: -140.840 bonds (distance) P-C4' energy: -143.789 flat angles C4'-P-C4' energy: -169.258 flat angles P-C4'-P energy: -112.004 tors. eta vs tors. theta energy: -185.913 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2441.325399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.325399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.925399 (E_RNA) where: Base-Base interactions energy: -1585.299 where: short stacking energy: -674.623 Base-Backbone interact. energy: 2.727 local terms energy: -682.353130 where: bonds (distance) C4'-P energy: -141.524 bonds (distance) P-C4' energy: -120.512 flat angles C4'-P-C4' energy: -148.191 flat angles P-C4'-P energy: -94.240 tors. eta vs tors. theta energy: -177.887 Dist. restrs. and SS energy: -176.400 (S_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: 275 Temperature: 1.250000 Total energy: -2108.898129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.898129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.298129 (E_RNA) where: Base-Base interactions energy: -1288.655 where: short stacking energy: -557.412 Base-Backbone interact. energy: -1.485 local terms energy: -635.158436 where: bonds (distance) C4'-P energy: -132.596 bonds (distance) P-C4' energy: -124.040 flat angles C4'-P-C4' energy: -144.725 flat angles P-C4'-P energy: -99.529 tors. eta vs tors. theta energy: -134.269 Dist. restrs. and SS energy: -183.600 (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: 275 Temperature: 1.300000 Total energy: -1790.397767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.397767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.197767 (E_RNA) where: Base-Base interactions energy: -1070.905 where: short stacking energy: -466.350 Base-Backbone interact. energy: 2.963 local terms energy: -535.255011 where: bonds (distance) C4'-P energy: -114.266 bonds (distance) P-C4' energy: -136.687 flat angles C4'-P-C4' energy: -140.189 flat angles P-C4'-P energy: -73.252 tors. eta vs tors. theta energy: -70.861 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1421.779797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.779797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.579797 (E_RNA) where: Base-Base interactions energy: -732.437 where: short stacking energy: -348.465 Base-Backbone interact. energy: -1.901 local terms energy: -500.241438 where: bonds (distance) C4'-P energy: -115.316 bonds (distance) P-C4' energy: -148.611 flat angles C4'-P-C4' energy: -123.500 flat angles P-C4'-P energy: -78.763 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -3299.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.768890 (E_RNA) where: Base-Base interactions energy: -2195.837 where: short stacking energy: -929.618 Base-Backbone interact. energy: -0.934 local terms energy: -918.998090 where: bonds (distance) C4'-P energy: -171.490 bonds (distance) P-C4' energy: -164.109 flat angles C4'-P-C4' energy: -185.493 flat angles P-C4'-P energy: -128.224 tors. eta vs tors. theta energy: -269.682 Dist. restrs. and SS energy: -183.600 (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: 276 Temperature: 0.950000 Total energy: -3128.358580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3128.358580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.558580 (E_RNA) where: Base-Base interactions energy: -2066.813 where: short stacking energy: -909.615 Base-Backbone interact. energy: 0.257 local terms energy: -889.002229 where: bonds (distance) C4'-P energy: -162.065 bonds (distance) P-C4' energy: -163.031 flat angles C4'-P-C4' energy: -185.693 flat angles P-C4'-P energy: -128.786 tors. eta vs tors. theta energy: -249.427 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2981.839546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.839546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.639546 (E_RNA) where: Base-Base interactions energy: -1955.433 where: short stacking energy: -814.226 Base-Backbone interact. energy: -4.231 local terms energy: -843.976161 where: bonds (distance) C4'-P energy: -164.597 bonds (distance) P-C4' energy: -164.799 flat angles C4'-P-C4' energy: -188.895 flat angles P-C4'-P energy: -112.763 tors. eta vs tors. theta energy: -212.923 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2911.861750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.861750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.661750 (E_RNA) where: Base-Base interactions energy: -1927.697 where: short stacking energy: -785.662 Base-Backbone interact. energy: -0.334 local terms energy: -805.630286 where: bonds (distance) C4'-P energy: -139.707 bonds (distance) P-C4' energy: -152.289 flat angles C4'-P-C4' energy: -170.460 flat angles P-C4'-P energy: -127.380 tors. eta vs tors. theta energy: -215.795 Dist. restrs. and SS energy: -178.200 (S_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: 276 Temperature: 1.100000 Total energy: -2784.268205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.268205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.668205 (E_RNA) where: Base-Base interactions energy: -1828.673 where: short stacking energy: -806.838 Base-Backbone interact. energy: -6.688 local terms energy: -783.306733 where: bonds (distance) C4'-P energy: -130.542 bonds (distance) P-C4' energy: -121.215 flat angles C4'-P-C4' energy: -184.950 flat angles P-C4'-P energy: -120.881 tors. eta vs tors. theta energy: -225.719 Dist. restrs. and SS energy: -165.600 (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: 276 Temperature: 1.150000 Total energy: -2497.512293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.512293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.112293 (E_RNA) where: Base-Base interactions energy: -1580.309 where: short stacking energy: -677.072 Base-Backbone interact. energy: -4.605 local terms energy: -727.197566 where: bonds (distance) C4'-P energy: -142.932 bonds (distance) P-C4' energy: -149.798 flat angles C4'-P-C4' energy: -157.696 flat angles P-C4'-P energy: -102.522 tors. eta vs tors. theta energy: -174.249 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2483.386272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.386272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.186272 (E_RNA) where: Base-Base interactions energy: -1587.351 where: short stacking energy: -673.911 Base-Backbone interact. energy: -1.508 local terms energy: -716.327799 where: bonds (distance) C4'-P energy: -126.980 bonds (distance) P-C4' energy: -160.968 flat angles C4'-P-C4' energy: -157.513 flat angles P-C4'-P energy: -103.620 tors. eta vs tors. theta energy: -167.247 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2210.763593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.763593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.163593 (E_RNA) where: Base-Base interactions energy: -1417.690 where: short stacking energy: -599.926 Base-Backbone interact. energy: 1.182 local terms energy: -610.654725 where: bonds (distance) C4'-P energy: -129.746 bonds (distance) P-C4' energy: -130.951 flat angles C4'-P-C4' energy: -134.100 flat angles P-C4'-P energy: -76.060 tors. eta vs tors. theta energy: -139.798 Dist. restrs. and SS energy: -183.600 (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: 276 Temperature: 1.300000 Total energy: -1772.074807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.074807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.474807 (E_RNA) where: Base-Base interactions energy: -1031.271 where: short stacking energy: -490.440 Base-Backbone interact. energy: 3.224 local terms energy: -560.427680 where: bonds (distance) C4'-P energy: -124.175 bonds (distance) P-C4' energy: -136.265 flat angles C4'-P-C4' energy: -138.330 flat angles P-C4'-P energy: -103.524 tors. eta vs tors. theta energy: -58.134 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1433.944661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.944661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1253.944661 (E_RNA) where: Base-Base interactions energy: -737.767 where: short stacking energy: -357.904 Base-Backbone interact. energy: 4.949 local terms energy: -521.127004 where: bonds (distance) C4'-P energy: -127.705 bonds (distance) P-C4' energy: -160.103 flat angles C4'-P-C4' energy: -126.804 flat angles P-C4'-P energy: -77.423 tors. eta vs tors. theta energy: -29.093 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -3291.551533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.551533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.951533 (E_RNA) where: Base-Base interactions energy: -2175.781 where: short stacking energy: -928.311 Base-Backbone interact. energy: 1.457 local terms energy: -933.627439 where: bonds (distance) C4'-P energy: -168.711 bonds (distance) P-C4' energy: -171.939 flat angles C4'-P-C4' energy: -191.350 flat angles P-C4'-P energy: -135.911 tors. eta vs tors. theta energy: -265.716 Dist. restrs. and SS energy: -183.600 (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: 277 Temperature: 0.950000 Total energy: -3106.035923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.035923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2935.035923 (E_RNA) where: Base-Base interactions energy: -2062.083 where: short stacking energy: -893.535 Base-Backbone interact. energy: -0.028 local terms energy: -872.925112 where: bonds (distance) C4'-P energy: -164.285 bonds (distance) P-C4' energy: -149.334 flat angles C4'-P-C4' energy: -184.925 flat angles P-C4'-P energy: -132.722 tors. eta vs tors. theta energy: -241.659 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -3027.849027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.849027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.449027 (E_RNA) where: Base-Base interactions energy: -1999.421 where: short stacking energy: -860.264 Base-Backbone interact. energy: -1.989 local terms energy: -850.039010 where: bonds (distance) C4'-P energy: -155.449 bonds (distance) P-C4' energy: -154.374 flat angles C4'-P-C4' energy: -184.443 flat angles P-C4'-P energy: -119.011 tors. eta vs tors. theta energy: -236.762 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2954.751157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.751157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.551157 (E_RNA) where: Base-Base interactions energy: -1939.947 where: short stacking energy: -807.374 Base-Backbone interact. energy: -2.232 local terms energy: -834.371925 where: bonds (distance) C4'-P energy: -154.762 bonds (distance) P-C4' energy: -161.254 flat angles C4'-P-C4' energy: -181.944 flat angles P-C4'-P energy: -122.911 tors. eta vs tors. theta energy: -213.500 Dist. restrs. and SS energy: -178.200 (S_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: 277 Temperature: 1.100000 Total energy: -2776.248945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.248945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.648945 (E_RNA) where: Base-Base interactions energy: -1821.488 where: short stacking energy: -802.360 Base-Backbone interact. energy: -2.976 local terms energy: -786.184977 where: bonds (distance) C4'-P energy: -132.477 bonds (distance) P-C4' energy: -130.869 flat angles C4'-P-C4' energy: -187.327 flat angles P-C4'-P energy: -124.831 tors. eta vs tors. theta energy: -210.681 Dist. restrs. and SS energy: -165.600 (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: 277 Temperature: 1.150000 Total energy: -2544.691252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.691252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.291252 (E_RNA) where: Base-Base interactions energy: -1630.642 where: short stacking energy: -720.490 Base-Backbone interact. energy: -5.490 local terms energy: -732.159110 where: bonds (distance) C4'-P energy: -128.555 bonds (distance) P-C4' energy: -159.096 flat angles C4'-P-C4' energy: -155.122 flat angles P-C4'-P energy: -89.795 tors. eta vs tors. theta energy: -199.592 Dist. restrs. and SS energy: -176.400 (S_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: 277 Temperature: 1.200000 Total energy: -2421.704724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.704724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.504724 (E_RNA) where: Base-Base interactions energy: -1540.263 where: short stacking energy: -685.641 Base-Backbone interact. energy: -0.402 local terms energy: -702.839617 where: bonds (distance) C4'-P energy: -135.774 bonds (distance) P-C4' energy: -139.223 flat angles C4'-P-C4' energy: -144.422 flat angles P-C4'-P energy: -112.691 tors. eta vs tors. theta energy: -170.730 Dist. restrs. and SS energy: -178.200 (S_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: 277 Temperature: 1.250000 Total energy: -2199.369995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.369995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.969995 (E_RNA) where: Base-Base interactions energy: -1386.268 where: short stacking energy: -576.783 Base-Backbone interact. energy: -3.339 local terms energy: -624.362657 where: bonds (distance) C4'-P energy: -118.368 bonds (distance) P-C4' energy: -119.697 flat angles C4'-P-C4' energy: -165.379 flat angles P-C4'-P energy: -88.422 tors. eta vs tors. theta energy: -132.497 Dist. restrs. and SS energy: -185.400 (S_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: 277 Temperature: 1.300000 Total energy: -1806.210318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.210318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.210318 (E_RNA) where: Base-Base interactions energy: -1023.229 where: short stacking energy: -497.523 Base-Backbone interact. energy: -1.974 local terms energy: -601.007382 where: bonds (distance) C4'-P energy: -133.614 bonds (distance) P-C4' energy: -145.893 flat angles C4'-P-C4' energy: -141.652 flat angles P-C4'-P energy: -96.817 tors. eta vs tors. theta energy: -83.031 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1403.979744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1403.979744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.379744 (E_RNA) where: Base-Base interactions energy: -715.419 where: short stacking energy: -345.478 Base-Backbone interact. energy: 3.778 local terms energy: -508.738547 where: bonds (distance) C4'-P energy: -123.364 bonds (distance) P-C4' energy: -128.203 flat angles C4'-P-C4' energy: -133.679 flat angles P-C4'-P energy: -70.245 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: -183.600 (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: 278 Temperature: 0.900000 Total energy: -3280.659130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3280.659130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.059130 (E_RNA) where: Base-Base interactions energy: -2192.388 where: short stacking energy: -914.593 Base-Backbone interact. energy: -5.354 local terms energy: -899.317318 where: bonds (distance) C4'-P energy: -162.416 bonds (distance) P-C4' energy: -158.490 flat angles C4'-P-C4' energy: -187.320 flat angles P-C4'-P energy: -130.175 tors. eta vs tors. theta energy: -260.915 Dist. restrs. and SS energy: -183.600 (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: 278 Temperature: 0.950000 Total energy: -3131.502321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.502321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.902321 (E_RNA) where: Base-Base interactions energy: -2073.286 where: short stacking energy: -876.770 Base-Backbone interact. energy: -3.534 local terms energy: -880.082273 where: bonds (distance) C4'-P energy: -157.413 bonds (distance) P-C4' energy: -154.906 flat angles C4'-P-C4' energy: -195.631 flat angles P-C4'-P energy: -128.581 tors. eta vs tors. theta energy: -243.551 Dist. restrs. and SS energy: -174.600 (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: 278 Temperature: 1.000000 Total energy: -3034.070474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.070474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.270474 (E_RNA) where: Base-Base interactions energy: -2007.137 where: short stacking energy: -829.931 Base-Backbone interact. energy: -3.652 local terms energy: -850.480994 where: bonds (distance) C4'-P energy: -152.585 bonds (distance) P-C4' energy: -152.147 flat angles C4'-P-C4' energy: -195.927 flat angles P-C4'-P energy: -122.106 tors. eta vs tors. theta energy: -227.715 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2939.516641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2939.516641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.316641 (E_RNA) where: Base-Base interactions energy: -1965.545 where: short stacking energy: -809.588 Base-Backbone interact. energy: -0.580 local terms energy: -795.191202 where: bonds (distance) C4'-P energy: -129.349 bonds (distance) P-C4' energy: -151.505 flat angles C4'-P-C4' energy: -182.001 flat angles P-C4'-P energy: -103.701 tors. eta vs tors. theta energy: -228.636 Dist. restrs. and SS energy: -178.200 (S_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: 278 Temperature: 1.100000 Total energy: -2788.374778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.374778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.374778 (E_RNA) where: Base-Base interactions energy: -1828.966 where: short stacking energy: -772.340 Base-Backbone interact. energy: -0.617 local terms energy: -796.791287 where: bonds (distance) C4'-P energy: -148.740 bonds (distance) P-C4' energy: -155.113 flat angles C4'-P-C4' energy: -166.699 flat angles P-C4'-P energy: -105.856 tors. eta vs tors. theta energy: -220.384 Dist. restrs. and SS energy: -162.000 (S_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: -2513.562238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.562238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.362238 (E_RNA) where: Base-Base interactions energy: -1633.350 where: short stacking energy: -685.012 Base-Backbone interact. energy: -4.977 local terms energy: -697.035633 where: bonds (distance) C4'-P energy: -123.551 bonds (distance) P-C4' energy: -135.428 flat angles C4'-P-C4' energy: -161.331 flat angles P-C4'-P energy: -105.186 tors. eta vs tors. theta energy: -171.541 Dist. restrs. and SS energy: -178.200 (S_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: 278 Temperature: 1.200000 Total energy: -2396.276398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.276398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.676398 (E_RNA) where: Base-Base interactions energy: -1530.400 where: short stacking energy: -646.693 Base-Backbone interact. energy: -2.862 local terms energy: -679.414985 where: bonds (distance) C4'-P energy: -120.940 bonds (distance) P-C4' energy: -143.597 flat angles C4'-P-C4' energy: -170.033 flat angles P-C4'-P energy: -91.892 tors. eta vs tors. theta energy: -152.953 Dist. restrs. and SS energy: -183.600 (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: 278 Temperature: 1.250000 Total energy: -2186.211465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.211465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.811465 (E_RNA) where: Base-Base interactions energy: -1389.734 where: short stacking energy: -590.687 Base-Backbone interact. energy: -3.305 local terms energy: -607.772134 where: bonds (distance) C4'-P energy: -129.672 bonds (distance) P-C4' energy: -117.846 flat angles C4'-P-C4' energy: -143.918 flat angles P-C4'-P energy: -89.513 tors. eta vs tors. theta energy: -126.823 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1806.534673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.534673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.934673 (E_RNA) where: Base-Base interactions energy: -1062.818 where: short stacking energy: -494.373 Base-Backbone interact. energy: 0.125 local terms energy: -560.241781 where: bonds (distance) C4'-P energy: -144.245 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -123.921 flat angles P-C4'-P energy: -77.767 tors. eta vs tors. theta energy: -75.251 Dist. restrs. and SS energy: -183.600 (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: 278 Temperature: 1.350000 Total energy: -1476.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.548937 (E_RNA) where: Base-Base interactions energy: -766.526 where: short stacking energy: -355.714 Base-Backbone interact. energy: -3.236 local terms energy: -526.786905 where: bonds (distance) C4'-P energy: -114.637 bonds (distance) P-C4' energy: -147.033 flat angles C4'-P-C4' energy: -127.541 flat angles P-C4'-P energy: -77.253 tors. eta vs tors. theta energy: -60.323 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -3316.423682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.423682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.023682 (E_RNA) where: Base-Base interactions energy: -2202.504 where: short stacking energy: -891.847 Base-Backbone interact. energy: -3.632 local terms energy: -924.887689 where: bonds (distance) C4'-P energy: -168.680 bonds (distance) P-C4' energy: -167.451 flat angles C4'-P-C4' energy: -203.654 flat angles P-C4'-P energy: -130.979 tors. eta vs tors. theta energy: -254.123 Dist. restrs. and SS energy: -185.400 (S_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: 279 Temperature: 0.950000 Total energy: -3119.436456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.436456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2944.836456 (E_RNA) where: Base-Base interactions energy: -2050.896 where: short stacking energy: -856.682 Base-Backbone interact. energy: 3.897 local terms energy: -897.837240 where: bonds (distance) C4'-P energy: -160.151 bonds (distance) P-C4' energy: -167.147 flat angles C4'-P-C4' energy: -194.939 flat angles P-C4'-P energy: -128.650 tors. eta vs tors. theta energy: -246.950 Dist. restrs. and SS energy: -174.600 (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: 279 Temperature: 1.000000 Total energy: -3046.901254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.901254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.501254 (E_RNA) where: Base-Base interactions energy: -2020.231 where: short stacking energy: -861.977 Base-Backbone interact. energy: -4.127 local terms energy: -846.143067 where: bonds (distance) C4'-P energy: -151.287 bonds (distance) P-C4' energy: -159.257 flat angles C4'-P-C4' energy: -178.017 flat angles P-C4'-P energy: -126.320 tors. eta vs tors. theta energy: -231.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2972.416667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.416667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.216667 (E_RNA) where: Base-Base interactions energy: -1965.749 where: short stacking energy: -817.103 Base-Backbone interact. energy: -5.181 local terms energy: -823.286532 where: bonds (distance) C4'-P energy: -130.111 bonds (distance) P-C4' energy: -159.335 flat angles C4'-P-C4' energy: -176.913 flat angles P-C4'-P energy: -126.495 tors. eta vs tors. theta energy: -230.432 Dist. restrs. and SS energy: -178.200 (S_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: 279 Temperature: 1.100000 Total energy: -2793.795877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2793.795877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.195877 (E_RNA) where: Base-Base interactions energy: -1828.850 where: short stacking energy: -767.622 Base-Backbone interact. energy: -0.550 local terms energy: -798.795913 where: bonds (distance) C4'-P energy: -153.488 bonds (distance) P-C4' energy: -153.811 flat angles C4'-P-C4' energy: -178.649 flat angles P-C4'-P energy: -102.203 tors. eta vs tors. theta energy: -210.646 Dist. restrs. and SS energy: -165.600 (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: 279 Temperature: 1.150000 Total energy: -2530.046675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.046675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.846675 (E_RNA) where: Base-Base interactions energy: -1630.659 where: short stacking energy: -695.772 Base-Backbone interact. energy: -3.591 local terms energy: -717.597133 where: bonds (distance) C4'-P energy: -150.263 bonds (distance) P-C4' energy: -139.719 flat angles C4'-P-C4' energy: -158.891 flat angles P-C4'-P energy: -104.013 tors. eta vs tors. theta energy: -164.710 Dist. restrs. and SS energy: -178.200 (S_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: 279 Temperature: 1.200000 Total energy: -2417.117449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.117449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.317449 (E_RNA) where: Base-Base interactions energy: -1502.206 where: short stacking energy: -668.846 Base-Backbone interact. energy: -6.274 local terms energy: -726.837353 where: bonds (distance) C4'-P energy: -138.620 bonds (distance) P-C4' energy: -131.541 flat angles C4'-P-C4' energy: -166.932 flat angles P-C4'-P energy: -109.893 tors. eta vs tors. theta energy: -179.852 Dist. restrs. and SS energy: -181.800 (S_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: 279 Temperature: 1.250000 Total energy: -2162.666111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.666111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.266111 (E_RNA) where: Base-Base interactions energy: -1308.329 where: short stacking energy: -576.780 Base-Backbone interact. energy: -4.608 local terms energy: -664.329698 where: bonds (distance) C4'-P energy: -125.323 bonds (distance) P-C4' energy: -138.773 flat angles C4'-P-C4' energy: -168.642 flat angles P-C4'-P energy: -99.126 tors. eta vs tors. theta energy: -132.466 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1808.649578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.649578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.449578 (E_RNA) where: Base-Base interactions energy: -1052.521 where: short stacking energy: -461.300 Base-Backbone interact. energy: 0.399 local terms energy: -578.327939 where: bonds (distance) C4'-P energy: -133.542 bonds (distance) P-C4' energy: -141.006 flat angles C4'-P-C4' energy: -118.868 flat angles P-C4'-P energy: -94.233 tors. eta vs tors. theta energy: -90.679 Dist. restrs. and SS energy: -178.200 (S_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: 279 Temperature: 1.350000 Total energy: -1475.969353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.969353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1292.369353 (E_RNA) where: Base-Base interactions energy: -785.410 where: short stacking energy: -382.988 Base-Backbone interact. energy: 2.668 local terms energy: -509.627577 where: bonds (distance) C4'-P energy: -138.369 bonds (distance) P-C4' energy: -135.300 flat angles C4'-P-C4' energy: -111.357 flat angles P-C4'-P energy: -88.576 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: -183.600 (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: 280 Temperature: 0.900000 Total energy: -3302.027032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3114.827032 (E_RNA) where: Base-Base interactions energy: -2180.670 where: short stacking energy: -928.346 Base-Backbone interact. energy: -2.817 local terms energy: -931.340154 where: bonds (distance) C4'-P energy: -158.519 bonds (distance) P-C4' energy: -169.634 flat angles C4'-P-C4' energy: -198.904 flat angles P-C4'-P energy: -141.678 tors. eta vs tors. theta energy: -262.604 Dist. restrs. and SS energy: -187.200 (S_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: 280 Temperature: 0.950000 Total energy: -3129.212171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.212171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.412171 (E_RNA) where: Base-Base interactions energy: -2078.859 where: short stacking energy: -883.142 Base-Backbone interact. energy: -1.830 local terms energy: -875.723071 where: bonds (distance) C4'-P energy: -155.759 bonds (distance) P-C4' energy: -169.989 flat angles C4'-P-C4' energy: -190.874 flat angles P-C4'-P energy: -111.282 tors. eta vs tors. theta energy: -247.819 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3048.283767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.283767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.683767 (E_RNA) where: Base-Base interactions energy: -2022.716 where: short stacking energy: -847.032 Base-Backbone interact. energy: -1.269 local terms energy: -849.698473 where: bonds (distance) C4'-P energy: -157.355 bonds (distance) P-C4' energy: -157.496 flat angles C4'-P-C4' energy: -182.090 flat angles P-C4'-P energy: -118.754 tors. eta vs tors. theta energy: -234.004 Dist. restrs. and SS energy: -174.600 (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: 280 Temperature: 1.050000 Total energy: -2952.201236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.201236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2772.201236 (E_RNA) where: Base-Base interactions energy: -1910.957 where: short stacking energy: -799.662 Base-Backbone interact. energy: -0.467 local terms energy: -860.776837 where: bonds (distance) C4'-P energy: -155.453 bonds (distance) P-C4' energy: -171.696 flat angles C4'-P-C4' energy: -177.354 flat angles P-C4'-P energy: -118.970 tors. eta vs tors. theta energy: -237.303 Dist. restrs. and SS energy: -180.000 (S_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: 280 Temperature: 1.100000 Total energy: -2778.797519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2778.797519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.797519 (E_RNA) where: Base-Base interactions energy: -1810.427 where: short stacking energy: -753.227 Base-Backbone interact. energy: -1.498 local terms energy: -804.872641 where: bonds (distance) C4'-P energy: -139.414 bonds (distance) P-C4' energy: -162.602 flat angles C4'-P-C4' energy: -175.810 flat angles P-C4'-P energy: -113.789 tors. eta vs tors. theta energy: -213.258 Dist. restrs. and SS energy: -162.000 (S_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: 280 Temperature: 1.150000 Total energy: -2587.441941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.441941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.241941 (E_RNA) where: Base-Base interactions energy: -1679.439 where: short stacking energy: -740.994 Base-Backbone interact. energy: -1.951 local terms energy: -727.852018 where: bonds (distance) C4'-P energy: -120.487 bonds (distance) P-C4' energy: -148.175 flat angles C4'-P-C4' energy: -166.511 flat angles P-C4'-P energy: -108.040 tors. eta vs tors. theta energy: -184.640 Dist. restrs. and SS energy: -178.200 (S_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: -2422.367231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.367231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.767231 (E_RNA) where: Base-Base interactions energy: -1545.701 where: short stacking energy: -670.977 Base-Backbone interact. energy: -0.470 local terms energy: -692.596950 where: bonds (distance) C4'-P energy: -133.007 bonds (distance) P-C4' energy: -149.119 flat angles C4'-P-C4' energy: -138.943 flat angles P-C4'-P energy: -94.343 tors. eta vs tors. theta energy: -177.185 Dist. restrs. and SS energy: -183.600 (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: 280 Temperature: 1.250000 Total energy: -2160.571377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.571377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.771377 (E_RNA) where: Base-Base interactions energy: -1309.292 where: short stacking energy: -577.850 Base-Backbone interact. energy: -2.020 local terms energy: -667.459287 where: bonds (distance) C4'-P energy: -144.945 bonds (distance) P-C4' energy: -130.703 flat angles C4'-P-C4' energy: -148.960 flat angles P-C4'-P energy: -102.958 tors. eta vs tors. theta energy: -139.893 Dist. restrs. and SS energy: -181.800 (S_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: 280 Temperature: 1.300000 Total energy: -1899.028945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.028945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.628945 (E_RNA) where: Base-Base interactions energy: -1155.652 where: short stacking energy: -489.791 Base-Backbone interact. energy: 4.202 local terms energy: -571.178323 where: bonds (distance) C4'-P energy: -133.167 bonds (distance) P-C4' energy: -146.396 flat angles C4'-P-C4' energy: -122.879 flat angles P-C4'-P energy: -95.866 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: -176.400 (S_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: 280 Temperature: 1.350000 Total energy: -1465.169363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.169363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.169363 (E_RNA) where: Base-Base interactions energy: -769.976 where: short stacking energy: -380.881 Base-Backbone interact. energy: -4.334 local terms energy: -519.858812 where: bonds (distance) C4'-P energy: -138.692 bonds (distance) P-C4' energy: -131.528 flat angles C4'-P-C4' energy: -136.424 flat angles P-C4'-P energy: -62.149 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -3301.469810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3301.469810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.869810 (E_RNA) where: Base-Base interactions energy: -2201.927 where: short stacking energy: -929.438 Base-Backbone interact. energy: 0.127 local terms energy: -916.070243 where: bonds (distance) C4'-P energy: -162.031 bonds (distance) P-C4' energy: -165.189 flat angles C4'-P-C4' energy: -201.213 flat angles P-C4'-P energy: -110.481 tors. eta vs tors. theta energy: -277.156 Dist. restrs. and SS energy: -183.600 (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: 281 Temperature: 0.950000 Total energy: -3160.387808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.387808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.387808 (E_RNA) where: Base-Base interactions energy: -2075.515 where: short stacking energy: -884.832 Base-Backbone interact. energy: -1.975 local terms energy: -911.898495 where: bonds (distance) C4'-P energy: -150.428 bonds (distance) P-C4' energy: -165.744 flat angles C4'-P-C4' energy: -203.365 flat angles P-C4'-P energy: -141.978 tors. eta vs tors. theta energy: -250.384 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -3032.653679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.653679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2859.853679 (E_RNA) where: Base-Base interactions energy: -2011.231 where: short stacking energy: -856.995 Base-Backbone interact. energy: -5.297 local terms energy: -843.325453 where: bonds (distance) C4'-P energy: -150.113 bonds (distance) P-C4' energy: -154.745 flat angles C4'-P-C4' energy: -183.279 flat angles P-C4'-P energy: -115.422 tors. eta vs tors. theta energy: -239.767 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2960.848439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.848439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.448439 (E_RNA) where: Base-Base interactions energy: -1948.687 where: short stacking energy: -801.472 Base-Backbone interact. energy: -4.790 local terms energy: -830.970922 where: bonds (distance) C4'-P energy: -140.657 bonds (distance) P-C4' energy: -166.223 flat angles C4'-P-C4' energy: -176.250 flat angles P-C4'-P energy: -120.531 tors. eta vs tors. theta energy: -227.309 Dist. restrs. and SS energy: -176.400 (S_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: 281 Temperature: 1.100000 Total energy: -2802.965227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.965227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.365227 (E_RNA) where: Base-Base interactions energy: -1838.488 where: short stacking energy: -792.919 Base-Backbone interact. energy: -5.669 local terms energy: -793.207620 where: bonds (distance) C4'-P energy: -136.250 bonds (distance) P-C4' energy: -149.610 flat angles C4'-P-C4' energy: -166.216 flat angles P-C4'-P energy: -119.252 tors. eta vs tors. theta energy: -221.879 Dist. restrs. and SS energy: -165.600 (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: 281 Temperature: 1.150000 Total energy: -2523.705906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.705906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.105906 (E_RNA) where: Base-Base interactions energy: -1623.895 where: short stacking energy: -675.166 Base-Backbone interact. energy: -0.020 local terms energy: -725.190815 where: bonds (distance) C4'-P energy: -142.331 bonds (distance) P-C4' energy: -151.881 flat angles C4'-P-C4' energy: -165.287 flat angles P-C4'-P energy: -102.129 tors. eta vs tors. theta energy: -163.563 Dist. restrs. and SS energy: -174.600 (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: 281 Temperature: 1.200000 Total energy: -2464.051303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.051303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.651303 (E_RNA) where: Base-Base interactions energy: -1564.338 where: short stacking energy: -662.217 Base-Backbone interact. energy: 2.460 local terms energy: -716.773386 where: bonds (distance) C4'-P energy: -141.363 bonds (distance) P-C4' energy: -131.399 flat angles C4'-P-C4' energy: -160.470 flat angles P-C4'-P energy: -110.566 tors. eta vs tors. theta energy: -172.976 Dist. restrs. and SS energy: -185.400 (S_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: 281 Temperature: 1.250000 Total energy: -2222.386810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.386810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.986810 (E_RNA) where: Base-Base interactions energy: -1366.361 where: short stacking energy: -581.686 Base-Backbone interact. energy: 0.466 local terms energy: -671.092469 where: bonds (distance) C4'-P energy: -134.063 bonds (distance) P-C4' energy: -146.581 flat angles C4'-P-C4' energy: -152.078 flat angles P-C4'-P energy: -105.133 tors. eta vs tors. theta energy: -133.238 Dist. restrs. and SS energy: -185.400 (S_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: 281 Temperature: 1.300000 Total energy: -1931.295101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.295101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.495101 (E_RNA) where: Base-Base interactions energy: -1154.484 where: short stacking energy: -541.587 Base-Backbone interact. energy: -1.989 local terms energy: -593.022841 where: bonds (distance) C4'-P energy: -143.506 bonds (distance) P-C4' energy: -136.732 flat angles C4'-P-C4' energy: -129.976 flat angles P-C4'-P energy: -82.634 tors. eta vs tors. theta energy: -100.175 Dist. restrs. and SS energy: -181.800 (S_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: 281 Temperature: 1.350000 Total energy: -1444.369619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1444.369619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1257.169619 (E_RNA) where: Base-Base interactions energy: -752.099 where: short stacking energy: -366.117 Base-Backbone interact. energy: 1.021 local terms energy: -506.092226 where: bonds (distance) C4'-P energy: -118.739 bonds (distance) P-C4' energy: -107.703 flat angles C4'-P-C4' energy: -147.404 flat angles P-C4'-P energy: -98.256 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -3317.656840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.656840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.256840 (E_RNA) where: Base-Base interactions energy: -2193.946 where: short stacking energy: -919.627 Base-Backbone interact. energy: -3.702 local terms energy: -934.608284 where: bonds (distance) C4'-P energy: -176.562 bonds (distance) P-C4' energy: -150.121 flat angles C4'-P-C4' energy: -191.625 flat angles P-C4'-P energy: -139.729 tors. eta vs tors. theta energy: -276.571 Dist. restrs. and SS energy: -185.400 (S_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: 282 Temperature: 0.950000 Total energy: -3171.206379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.206379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.006379 (E_RNA) where: Base-Base interactions energy: -2112.378 where: short stacking energy: -888.914 Base-Backbone interact. energy: -3.157 local terms energy: -886.471538 where: bonds (distance) C4'-P energy: -164.959 bonds (distance) P-C4' energy: -161.161 flat angles C4'-P-C4' energy: -198.602 flat angles P-C4'-P energy: -118.731 tors. eta vs tors. theta energy: -243.019 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -3046.601570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.601570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.001570 (E_RNA) where: Base-Base interactions energy: -2060.803 where: short stacking energy: -855.075 Base-Backbone interact. energy: -4.290 local terms energy: -806.908498 where: bonds (distance) C4'-P energy: -137.909 bonds (distance) P-C4' energy: -151.370 flat angles C4'-P-C4' energy: -182.110 flat angles P-C4'-P energy: -103.873 tors. eta vs tors. theta energy: -231.646 Dist. restrs. and SS energy: -174.600 (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: 282 Temperature: 1.050000 Total energy: -2957.596056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.596056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.196056 (E_RNA) where: Base-Base interactions energy: -1944.531 where: short stacking energy: -811.389 Base-Backbone interact. energy: -1.686 local terms energy: -834.979493 where: bonds (distance) C4'-P energy: -148.864 bonds (distance) P-C4' energy: -166.867 flat angles C4'-P-C4' energy: -174.108 flat angles P-C4'-P energy: -121.416 tors. eta vs tors. theta energy: -223.726 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -2744.768117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.768117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.568117 (E_RNA) where: Base-Base interactions energy: -1820.010 where: short stacking energy: -732.427 Base-Backbone interact. energy: -4.705 local terms energy: -759.853063 where: bonds (distance) C4'-P energy: -136.286 bonds (distance) P-C4' energy: -148.067 flat angles C4'-P-C4' energy: -164.389 flat angles P-C4'-P energy: -111.573 tors. eta vs tors. theta energy: -199.537 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2541.352453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.352453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.952453 (E_RNA) where: Base-Base interactions energy: -1634.110 where: short stacking energy: -693.974 Base-Backbone interact. energy: -2.846 local terms energy: -727.996828 where: bonds (distance) C4'-P energy: -157.208 bonds (distance) P-C4' energy: -117.829 flat angles C4'-P-C4' energy: -155.368 flat angles P-C4'-P energy: -95.212 tors. eta vs tors. theta energy: -202.380 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2416.673287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.673287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.073287 (E_RNA) where: Base-Base interactions energy: -1536.688 where: short stacking energy: -669.039 Base-Backbone interact. energy: -2.286 local terms energy: -694.099075 where: bonds (distance) C4'-P energy: -112.569 bonds (distance) P-C4' energy: -147.114 flat angles C4'-P-C4' energy: -150.534 flat angles P-C4'-P energy: -106.149 tors. eta vs tors. theta energy: -177.733 Dist. restrs. and SS energy: -183.600 (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: 282 Temperature: 1.250000 Total energy: -2237.623291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.623291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.023291 (E_RNA) where: Base-Base interactions energy: -1438.600 where: short stacking energy: -608.983 Base-Backbone interact. energy: -2.042 local terms energy: -613.381850 where: bonds (distance) C4'-P energy: -115.350 bonds (distance) P-C4' energy: -114.042 flat angles C4'-P-C4' energy: -155.502 flat angles P-C4'-P energy: -97.670 tors. eta vs tors. theta energy: -130.817 Dist. restrs. and SS energy: -183.600 (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: 282 Temperature: 1.300000 Total energy: -1922.364430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.364430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.364430 (E_RNA) where: Base-Base interactions energy: -1136.022 where: short stacking energy: -520.956 Base-Backbone interact. energy: -1.656 local terms energy: -604.686930 where: bonds (distance) C4'-P energy: -104.459 bonds (distance) P-C4' energy: -152.409 flat angles C4'-P-C4' energy: -151.664 flat angles P-C4'-P energy: -76.697 tors. eta vs tors. theta energy: -119.457 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1421.938340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1421.938340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.538340 (E_RNA) where: Base-Base interactions energy: -719.898 where: short stacking energy: -356.116 Base-Backbone interact. energy: 0.787 local terms energy: -517.426418 where: bonds (distance) C4'-P energy: -124.376 bonds (distance) P-C4' energy: -137.492 flat angles C4'-P-C4' energy: -133.699 flat angles P-C4'-P energy: -78.049 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -3310.456049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.456049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3125.056049 (E_RNA) where: Base-Base interactions energy: -2198.618 where: short stacking energy: -934.718 Base-Backbone interact. energy: -5.395 local terms energy: -921.043089 where: bonds (distance) C4'-P energy: -161.376 bonds (distance) P-C4' energy: -156.742 flat angles C4'-P-C4' energy: -188.045 flat angles P-C4'-P energy: -136.307 tors. eta vs tors. theta energy: -278.573 Dist. restrs. and SS energy: -185.400 (S_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: 283 Temperature: 0.950000 Total energy: -3152.992265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.992265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.192265 (E_RNA) where: Base-Base interactions energy: -2082.827 where: short stacking energy: -873.490 Base-Backbone interact. energy: -5.079 local terms energy: -892.286604 where: bonds (distance) C4'-P energy: -161.650 bonds (distance) P-C4' energy: -167.813 flat angles C4'-P-C4' energy: -181.687 flat angles P-C4'-P energy: -126.844 tors. eta vs tors. theta energy: -254.293 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3036.899111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.899111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.499111 (E_RNA) where: Base-Base interactions energy: -1989.867 where: short stacking energy: -837.842 Base-Backbone interact. energy: -5.030 local terms energy: -865.602345 where: bonds (distance) C4'-P energy: -156.117 bonds (distance) P-C4' energy: -159.899 flat angles C4'-P-C4' energy: -190.431 flat angles P-C4'-P energy: -121.535 tors. eta vs tors. theta energy: -237.620 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2925.001109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2925.001109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.601109 (E_RNA) where: Base-Base interactions energy: -1931.871 where: short stacking energy: -797.475 Base-Backbone interact. energy: -3.739 local terms energy: -812.991054 where: bonds (distance) C4'-P energy: -149.097 bonds (distance) P-C4' energy: -152.888 flat angles C4'-P-C4' energy: -180.655 flat angles P-C4'-P energy: -104.826 tors. eta vs tors. theta energy: -225.525 Dist. restrs. and SS energy: -176.400 (S_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: 283 Temperature: 1.100000 Total energy: -2712.954224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.954224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.154224 (E_RNA) where: Base-Base interactions energy: -1779.318 where: short stacking energy: -741.003 Base-Backbone interact. energy: -6.949 local terms energy: -762.887976 where: bonds (distance) C4'-P energy: -142.134 bonds (distance) P-C4' energy: -159.404 flat angles C4'-P-C4' energy: -158.403 flat angles P-C4'-P energy: -107.528 tors. eta vs tors. theta energy: -195.418 Dist. restrs. and SS energy: -163.800 (S_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: 283 Temperature: 1.150000 Total energy: -2593.538580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.538580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.538580 (E_RNA) where: Base-Base interactions energy: -1669.388 where: short stacking energy: -713.383 Base-Backbone interact. energy: -3.975 local terms energy: -740.175793 where: bonds (distance) C4'-P energy: -140.319 bonds (distance) P-C4' energy: -108.010 flat angles C4'-P-C4' energy: -177.038 flat angles P-C4'-P energy: -109.914 tors. eta vs tors. theta energy: -204.895 Dist. restrs. and SS energy: -180.000 (S_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: 283 Temperature: 1.200000 Total energy: -2451.357842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.357842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.957842 (E_RNA) where: Base-Base interactions energy: -1568.781 where: short stacking energy: -682.401 Base-Backbone interact. energy: -2.728 local terms energy: -694.448878 where: bonds (distance) C4'-P energy: -117.173 bonds (distance) P-C4' energy: -137.363 flat angles C4'-P-C4' energy: -158.495 flat angles P-C4'-P energy: -103.340 tors. eta vs tors. theta energy: -178.077 Dist. restrs. and SS energy: -185.400 (S_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: 283 Temperature: 1.250000 Total energy: -2232.657050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.657050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.457050 (E_RNA) where: Base-Base interactions energy: -1408.221 where: short stacking energy: -588.281 Base-Backbone interact. energy: -5.044 local terms energy: -632.192074 where: bonds (distance) C4'-P energy: -131.594 bonds (distance) P-C4' energy: -137.397 flat angles C4'-P-C4' energy: -141.507 flat angles P-C4'-P energy: -93.626 tors. eta vs tors. theta energy: -128.069 Dist. restrs. and SS energy: -187.200 (S_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: 283 Temperature: 1.300000 Total energy: -1803.127028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.127028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.327028 (E_RNA) where: Base-Base interactions energy: -1034.959 where: short stacking energy: -442.209 Base-Backbone interact. energy: 2.853 local terms energy: -598.220656 where: bonds (distance) C4'-P energy: -149.184 bonds (distance) P-C4' energy: -149.275 flat angles C4'-P-C4' energy: -122.741 flat angles P-C4'-P energy: -96.797 tors. eta vs tors. theta energy: -80.224 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1431.945673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1431.945673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.745673 (E_RNA) where: Base-Base interactions energy: -749.600 where: short stacking energy: -374.454 Base-Backbone interact. energy: 4.356 local terms energy: -499.501937 where: bonds (distance) C4'-P energy: -139.102 bonds (distance) P-C4' energy: -125.630 flat angles C4'-P-C4' energy: -129.121 flat angles P-C4'-P energy: -67.273 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -3330.284650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.284650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.884650 (E_RNA) where: Base-Base interactions energy: -2184.984 where: short stacking energy: -927.311 Base-Backbone interact. energy: -4.554 local terms energy: -955.346125 where: bonds (distance) C4'-P energy: -164.362 bonds (distance) P-C4' energy: -176.586 flat angles C4'-P-C4' energy: -192.085 flat angles P-C4'-P energy: -147.035 tors. eta vs tors. theta energy: -275.277 Dist. restrs. and SS energy: -185.400 (S_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: 284 Temperature: 0.950000 Total energy: -3163.065871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.065871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.265871 (E_RNA) where: Base-Base interactions energy: -2097.893 where: short stacking energy: -888.036 Base-Backbone interact. energy: 4.241 local terms energy: -896.613230 where: bonds (distance) C4'-P energy: -168.318 bonds (distance) P-C4' energy: -162.082 flat angles C4'-P-C4' energy: -185.921 flat angles P-C4'-P energy: -126.089 tors. eta vs tors. theta energy: -254.203 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -3029.419660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.419660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.819660 (E_RNA) where: Base-Base interactions energy: -1997.507 where: short stacking energy: -851.922 Base-Backbone interact. energy: -3.423 local terms energy: -853.889550 where: bonds (distance) C4'-P energy: -142.985 bonds (distance) P-C4' energy: -173.680 flat angles C4'-P-C4' energy: -184.110 flat angles P-C4'-P energy: -118.391 tors. eta vs tors. theta energy: -234.723 Dist. restrs. and SS energy: -174.600 (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: 284 Temperature: 1.050000 Total energy: -2931.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.957882 (E_RNA) where: Base-Base interactions energy: -1944.122 where: short stacking energy: -835.184 Base-Backbone interact. energy: -0.347 local terms energy: -812.488652 where: bonds (distance) C4'-P energy: -133.068 bonds (distance) P-C4' energy: -163.520 flat angles C4'-P-C4' energy: -158.049 flat angles P-C4'-P energy: -120.347 tors. eta vs tors. theta energy: -237.505 Dist. restrs. and SS energy: -174.600 (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: 284 Temperature: 1.100000 Total energy: -2764.748512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.748512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.748512 (E_RNA) where: Base-Base interactions energy: -1787.790 where: short stacking energy: -778.157 Base-Backbone interact. energy: -3.514 local terms energy: -811.444595 where: bonds (distance) C4'-P energy: -150.611 bonds (distance) P-C4' energy: -148.245 flat angles C4'-P-C4' energy: -177.185 flat angles P-C4'-P energy: -106.236 tors. eta vs tors. theta energy: -229.167 Dist. restrs. and SS energy: -162.000 (S_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: 284 Temperature: 1.150000 Total energy: -2618.900572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.900572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.500572 (E_RNA) where: Base-Base interactions energy: -1713.164 where: short stacking energy: -729.976 Base-Backbone interact. energy: -8.303 local terms energy: -721.034018 where: bonds (distance) C4'-P energy: -142.589 bonds (distance) P-C4' energy: -136.159 flat angles C4'-P-C4' energy: -168.145 flat angles P-C4'-P energy: -95.793 tors. eta vs tors. theta energy: -178.348 Dist. restrs. and SS energy: -176.400 (S_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: 284 Temperature: 1.200000 Total energy: -2335.137189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.137189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.537189 (E_RNA) where: Base-Base interactions energy: -1471.966 where: short stacking energy: -651.517 Base-Backbone interact. energy: 0.866 local terms energy: -680.436819 where: bonds (distance) C4'-P energy: -155.411 bonds (distance) P-C4' energy: -149.598 flat angles C4'-P-C4' energy: -139.301 flat angles P-C4'-P energy: -81.594 tors. eta vs tors. theta energy: -154.533 Dist. restrs. and SS energy: -183.600 (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: 284 Temperature: 1.250000 Total energy: -2226.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.133170 (E_RNA) where: Base-Base interactions energy: -1395.459 where: short stacking energy: -608.835 Base-Backbone interact. energy: 9.318 local terms energy: -658.992317 where: bonds (distance) C4'-P energy: -147.859 bonds (distance) P-C4' energy: -117.235 flat angles C4'-P-C4' energy: -146.485 flat angles P-C4'-P energy: -91.877 tors. eta vs tors. theta energy: -155.537 Dist. restrs. and SS energy: -181.800 (S_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: 284 Temperature: 1.300000 Total energy: -1833.906000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.906000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.906000 (E_RNA) where: Base-Base interactions energy: -1081.304 where: short stacking energy: -485.956 Base-Backbone interact. energy: 3.725 local terms energy: -576.327747 where: bonds (distance) C4'-P energy: -139.432 bonds (distance) P-C4' energy: -128.917 flat angles C4'-P-C4' energy: -142.521 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -92.675 Dist. restrs. and SS energy: -180.000 (S_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: 284 Temperature: 1.350000 Total energy: -1467.652560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.652560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1287.652560 (E_RNA) where: Base-Base interactions energy: -778.083 where: short stacking energy: -388.394 Base-Backbone interact. energy: 4.176 local terms energy: -513.745708 where: bonds (distance) C4'-P energy: -120.893 bonds (distance) P-C4' energy: -132.688 flat angles C4'-P-C4' energy: -131.125 flat angles P-C4'-P energy: -88.431 tors. eta vs tors. theta energy: -40.609 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -3319.923661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.923661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.723661 (E_RNA) where: Base-Base interactions energy: -2204.212 where: short stacking energy: -946.783 Base-Backbone interact. energy: -3.844 local terms energy: -924.667692 where: bonds (distance) C4'-P energy: -161.530 bonds (distance) P-C4' energy: -169.329 flat angles C4'-P-C4' energy: -195.169 flat angles P-C4'-P energy: -127.273 tors. eta vs tors. theta energy: -271.367 Dist. restrs. and SS energy: -187.200 (S_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: 285 Temperature: 0.950000 Total energy: -3142.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.845283 (E_RNA) where: Base-Base interactions energy: -2052.704 where: short stacking energy: -878.988 Base-Backbone interact. energy: -4.596 local terms energy: -910.545281 where: bonds (distance) C4'-P energy: -154.664 bonds (distance) P-C4' energy: -180.113 flat angles C4'-P-C4' energy: -194.900 flat angles P-C4'-P energy: -129.189 tors. eta vs tors. theta energy: -251.680 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -3046.716394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.716394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2873.916394 (E_RNA) where: Base-Base interactions energy: -2014.704 where: short stacking energy: -855.344 Base-Backbone interact. energy: -1.379 local terms energy: -857.833387 where: bonds (distance) C4'-P energy: -162.445 bonds (distance) P-C4' energy: -159.657 flat angles C4'-P-C4' energy: -175.572 flat angles P-C4'-P energy: -118.194 tors. eta vs tors. theta energy: -241.966 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -2973.021603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.021603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.821603 (E_RNA) where: Base-Base interactions energy: -1960.724 where: short stacking energy: -828.295 Base-Backbone interact. energy: 2.975 local terms energy: -837.073071 where: bonds (distance) C4'-P energy: -151.278 bonds (distance) P-C4' energy: -158.726 flat angles C4'-P-C4' energy: -178.440 flat angles P-C4'-P energy: -113.273 tors. eta vs tors. theta energy: -235.356 Dist. restrs. and SS energy: -178.200 (S_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: 285 Temperature: 1.100000 Total energy: -2722.604946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.604946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.004946 (E_RNA) where: Base-Base interactions energy: -1783.805 where: short stacking energy: -742.616 Base-Backbone interact. energy: -3.910 local terms energy: -769.289245 where: bonds (distance) C4'-P energy: -142.839 bonds (distance) P-C4' energy: -150.103 flat angles C4'-P-C4' energy: -172.369 flat angles P-C4'-P energy: -104.503 tors. eta vs tors. theta energy: -199.475 Dist. restrs. and SS energy: -165.600 (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: 285 Temperature: 1.150000 Total energy: -2619.621171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.621171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.221171 (E_RNA) where: Base-Base interactions energy: -1706.782 where: short stacking energy: -719.100 Base-Backbone interact. energy: 2.375 local terms energy: -738.814269 where: bonds (distance) C4'-P energy: -146.174 bonds (distance) P-C4' energy: -133.795 flat angles C4'-P-C4' energy: -177.279 flat angles P-C4'-P energy: -107.504 tors. eta vs tors. theta energy: -174.062 Dist. restrs. and SS energy: -176.400 (S_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: -2306.482599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.482599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.282599 (E_RNA) where: Base-Base interactions energy: -1422.337 where: short stacking energy: -627.897 Base-Backbone interact. energy: -4.112 local terms energy: -701.833130 where: bonds (distance) C4'-P energy: -151.218 bonds (distance) P-C4' energy: -141.443 flat angles C4'-P-C4' energy: -158.622 flat angles P-C4'-P energy: -118.634 tors. eta vs tors. theta energy: -131.916 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2270.177386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.177386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.777386 (E_RNA) where: Base-Base interactions energy: -1445.068 where: short stacking energy: -605.189 Base-Backbone interact. energy: 2.824 local terms energy: -642.533681 where: bonds (distance) C4'-P energy: -111.575 bonds (distance) P-C4' energy: -145.826 flat angles C4'-P-C4' energy: -154.839 flat angles P-C4'-P energy: -82.942 tors. eta vs tors. theta energy: -147.352 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1801.615278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.615278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.215278 (E_RNA) where: Base-Base interactions energy: -1054.235 where: short stacking energy: -471.319 Base-Backbone interact. energy: 6.274 local terms energy: -568.254679 where: bonds (distance) C4'-P energy: -123.602 bonds (distance) P-C4' energy: -133.972 flat angles C4'-P-C4' energy: -128.340 flat angles P-C4'-P energy: -101.251 tors. eta vs tors. theta energy: -81.089 Dist. restrs. and SS energy: -185.400 (S_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: 285 Temperature: 1.350000 Total energy: -1416.176798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.176798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1234.376798 (E_RNA) where: Base-Base interactions energy: -743.037 where: short stacking energy: -341.066 Base-Backbone interact. energy: 2.187 local terms energy: -493.527099 where: bonds (distance) C4'-P energy: -131.290 bonds (distance) P-C4' energy: -123.108 flat angles C4'-P-C4' energy: -122.420 flat angles P-C4'-P energy: -80.429 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -3311.350574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.350574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.750574 (E_RNA) where: Base-Base interactions energy: -2194.504 where: short stacking energy: -936.786 Base-Backbone interact. energy: -1.596 local terms energy: -931.650553 where: bonds (distance) C4'-P energy: -156.232 bonds (distance) P-C4' energy: -168.121 flat angles C4'-P-C4' energy: -200.368 flat angles P-C4'-P energy: -130.323 tors. eta vs tors. theta energy: -276.606 Dist. restrs. and SS energy: -183.600 (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: 286 Temperature: 0.950000 Total energy: -3145.825726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3145.825726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.225726 (E_RNA) where: Base-Base interactions energy: -2055.619 where: short stacking energy: -882.104 Base-Backbone interact. energy: -2.884 local terms energy: -912.722835 where: bonds (distance) C4'-P energy: -163.701 bonds (distance) P-C4' energy: -160.639 flat angles C4'-P-C4' energy: -195.404 flat angles P-C4'-P energy: -133.128 tors. eta vs tors. theta energy: -259.851 Dist. restrs. and SS energy: -174.600 (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: 286 Temperature: 1.000000 Total energy: -3028.145314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.145314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.745314 (E_RNA) where: Base-Base interactions energy: -2002.268 where: short stacking energy: -845.121 Base-Backbone interact. energy: 0.524 local terms energy: -850.000843 where: bonds (distance) C4'-P energy: -146.244 bonds (distance) P-C4' energy: -139.296 flat angles C4'-P-C4' energy: -197.031 flat angles P-C4'-P energy: -127.811 tors. eta vs tors. theta energy: -239.619 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2956.773658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.773658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.973658 (E_RNA) where: Base-Base interactions energy: -1935.255 where: short stacking energy: -818.560 Base-Backbone interact. energy: -3.875 local terms energy: -844.843801 where: bonds (distance) C4'-P energy: -145.860 bonds (distance) P-C4' energy: -146.083 flat angles C4'-P-C4' energy: -182.809 flat angles P-C4'-P energy: -129.957 tors. eta vs tors. theta energy: -240.135 Dist. restrs. and SS energy: -172.800 (S_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: 286 Temperature: 1.100000 Total energy: -2719.323255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.323255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.123255 (E_RNA) where: Base-Base interactions energy: -1768.768 where: short stacking energy: -760.633 Base-Backbone interact. energy: -1.255 local terms energy: -771.100862 where: bonds (distance) C4'-P energy: -126.688 bonds (distance) P-C4' energy: -162.594 flat angles C4'-P-C4' energy: -174.860 flat angles P-C4'-P energy: -105.579 tors. eta vs tors. theta energy: -201.380 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2654.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.966018 (E_RNA) where: Base-Base interactions energy: -1743.739 where: short stacking energy: -759.357 Base-Backbone interact. energy: -0.416 local terms energy: -751.810976 where: bonds (distance) C4'-P energy: -133.179 bonds (distance) P-C4' energy: -140.188 flat angles C4'-P-C4' energy: -165.914 flat angles P-C4'-P energy: -112.156 tors. eta vs tors. theta energy: -200.375 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2333.264405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.264405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.464405 (E_RNA) where: Base-Base interactions energy: -1465.970 where: short stacking energy: -641.371 Base-Backbone interact. energy: 0.682 local terms energy: -686.176320 where: bonds (distance) C4'-P energy: -143.844 bonds (distance) P-C4' energy: -143.492 flat angles C4'-P-C4' energy: -157.780 flat angles P-C4'-P energy: -92.713 tors. eta vs tors. theta energy: -148.347 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2268.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.466300 (E_RNA) where: Base-Base interactions energy: -1438.662 where: short stacking energy: -631.830 Base-Backbone interact. energy: -3.324 local terms energy: -641.480612 where: bonds (distance) C4'-P energy: -124.692 bonds (distance) P-C4' energy: -157.200 flat angles C4'-P-C4' energy: -141.258 flat angles P-C4'-P energy: -74.462 tors. eta vs tors. theta energy: -143.870 Dist. restrs. and SS energy: -185.400 (S_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: 286 Temperature: 1.300000 Total energy: -1825.720772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.720772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.520772 (E_RNA) where: Base-Base interactions energy: -1049.893 where: short stacking energy: -455.899 Base-Backbone interact. energy: -3.817 local terms energy: -593.811669 where: bonds (distance) C4'-P energy: -130.153 bonds (distance) P-C4' energy: -141.985 flat angles C4'-P-C4' energy: -141.814 flat angles P-C4'-P energy: -99.476 tors. eta vs tors. theta energy: -80.383 Dist. restrs. and SS energy: -178.200 (S_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: 286 Temperature: 1.350000 Total energy: -1486.572249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.572249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.972249 (E_RNA) where: Base-Base interactions energy: -804.039 where: short stacking energy: -372.839 Base-Backbone interact. energy: -1.079 local terms energy: -497.854404 where: bonds (distance) C4'-P energy: -122.994 bonds (distance) P-C4' energy: -127.504 flat angles C4'-P-C4' energy: -113.424 flat angles P-C4'-P energy: -93.605 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: -183.600 (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: 287 Temperature: 0.900000 Total energy: -3314.431312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.431312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.031312 (E_RNA) where: Base-Base interactions energy: -2190.391 where: short stacking energy: -924.428 Base-Backbone interact. energy: 2.342 local terms energy: -940.982218 where: bonds (distance) C4'-P energy: -168.856 bonds (distance) P-C4' energy: -172.266 flat angles C4'-P-C4' energy: -196.862 flat angles P-C4'-P energy: -135.648 tors. eta vs tors. theta energy: -267.351 Dist. restrs. and SS energy: -185.400 (S_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: 287 Temperature: 0.950000 Total energy: -3185.882868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.882868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.282868 (E_RNA) where: Base-Base interactions energy: -2099.130 where: short stacking energy: -891.122 Base-Backbone interact. energy: 1.776 local terms energy: -913.929273 where: bonds (distance) C4'-P energy: -175.644 bonds (distance) P-C4' energy: -160.986 flat angles C4'-P-C4' energy: -197.765 flat angles P-C4'-P energy: -120.144 tors. eta vs tors. theta energy: -259.391 Dist. restrs. and SS energy: -174.600 (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: 287 Temperature: 1.000000 Total energy: -3028.026973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.026973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.626973 (E_RNA) where: Base-Base interactions energy: -2006.102 where: short stacking energy: -854.122 Base-Backbone interact. energy: -2.257 local terms energy: -843.268166 where: bonds (distance) C4'-P energy: -160.336 bonds (distance) P-C4' energy: -135.078 flat angles C4'-P-C4' energy: -180.942 flat angles P-C4'-P energy: -126.345 tors. eta vs tors. theta energy: -240.567 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2965.055889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.055889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.655889 (E_RNA) where: Base-Base interactions energy: -1951.721 where: short stacking energy: -832.463 Base-Backbone interact. energy: 3.956 local terms energy: -840.890494 where: bonds (distance) C4'-P energy: -164.647 bonds (distance) P-C4' energy: -154.027 flat angles C4'-P-C4' energy: -171.705 flat angles P-C4'-P energy: -124.122 tors. eta vs tors. theta energy: -226.389 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2740.993162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.993162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.393162 (E_RNA) where: Base-Base interactions energy: -1767.304 where: short stacking energy: -772.772 Base-Backbone interact. energy: -3.734 local terms energy: -795.355595 where: bonds (distance) C4'-P energy: -151.742 bonds (distance) P-C4' energy: -154.079 flat angles C4'-P-C4' energy: -160.300 flat angles P-C4'-P energy: -115.299 tors. eta vs tors. theta energy: -213.935 Dist. restrs. and SS energy: -174.600 (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: 287 Temperature: 1.150000 Total energy: -2674.728428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.728428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.928428 (E_RNA) where: Base-Base interactions energy: -1742.761 where: short stacking energy: -756.448 Base-Backbone interact. energy: 3.452 local terms energy: -780.618985 where: bonds (distance) C4'-P energy: -157.472 bonds (distance) P-C4' energy: -141.807 flat angles C4'-P-C4' energy: -168.049 flat angles P-C4'-P energy: -99.226 tors. eta vs tors. theta energy: -214.065 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2340.056403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.056403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.456403 (E_RNA) where: Base-Base interactions energy: -1468.548 where: short stacking energy: -615.848 Base-Backbone interact. energy: -5.360 local terms energy: -682.548550 where: bonds (distance) C4'-P energy: -130.372 bonds (distance) P-C4' energy: -135.538 flat angles C4'-P-C4' energy: -147.920 flat angles P-C4'-P energy: -115.925 tors. eta vs tors. theta energy: -152.793 Dist. restrs. and SS energy: -183.600 (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: 287 Temperature: 1.250000 Total energy: -2259.039071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.039071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.639071 (E_RNA) where: Base-Base interactions energy: -1441.035 where: short stacking energy: -641.800 Base-Backbone interact. energy: -2.059 local terms energy: -630.545396 where: bonds (distance) C4'-P energy: -122.338 bonds (distance) P-C4' energy: -130.585 flat angles C4'-P-C4' energy: -137.947 flat angles P-C4'-P energy: -87.733 tors. eta vs tors. theta energy: -151.943 Dist. restrs. and SS energy: -185.400 (S_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: 287 Temperature: 1.300000 Total energy: -1896.036899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.036899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.836899 (E_RNA) where: Base-Base interactions energy: -1130.026 where: short stacking energy: -521.682 Base-Backbone interact. energy: 1.679 local terms energy: -589.489944 where: bonds (distance) C4'-P energy: -123.689 bonds (distance) P-C4' energy: -123.494 flat angles C4'-P-C4' energy: -142.023 flat angles P-C4'-P energy: -107.979 tors. eta vs tors. theta energy: -92.306 Dist. restrs. and SS energy: -178.200 (S_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: 287 Temperature: 1.350000 Total energy: -1531.818988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.818988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.818988 (E_RNA) where: Base-Base interactions energy: -856.537 where: short stacking energy: -395.318 Base-Backbone interact. energy: 0.819 local terms energy: -496.100165 where: bonds (distance) C4'-P energy: -116.583 bonds (distance) P-C4' energy: -138.454 flat angles C4'-P-C4' energy: -117.657 flat angles P-C4'-P energy: -72.481 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -3283.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3098.213476 (E_RNA) where: Base-Base interactions energy: -2154.205 where: short stacking energy: -883.847 Base-Backbone interact. energy: -5.723 local terms energy: -938.285331 where: bonds (distance) C4'-P energy: -178.741 bonds (distance) P-C4' energy: -174.391 flat angles C4'-P-C4' energy: -198.663 flat angles P-C4'-P energy: -131.641 tors. eta vs tors. theta energy: -254.849 Dist. restrs. and SS energy: -185.400 (S_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: 288 Temperature: 0.950000 Total energy: -3156.307646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3156.307646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.307646 (E_RNA) where: Base-Base interactions energy: -2062.159 where: short stacking energy: -866.299 Base-Backbone interact. energy: 1.076 local terms energy: -924.225186 where: bonds (distance) C4'-P energy: -160.704 bonds (distance) P-C4' energy: -177.584 flat angles C4'-P-C4' energy: -193.083 flat angles P-C4'-P energy: -137.883 tors. eta vs tors. theta energy: -254.972 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -3030.185519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.185519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.785519 (E_RNA) where: Base-Base interactions energy: -1975.527 where: short stacking energy: -847.694 Base-Backbone interact. energy: -4.499 local terms energy: -873.759842 where: bonds (distance) C4'-P energy: -167.032 bonds (distance) P-C4' energy: -161.626 flat angles C4'-P-C4' energy: -187.932 flat angles P-C4'-P energy: -116.102 tors. eta vs tors. theta energy: -241.068 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2936.832546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.832546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.832546 (E_RNA) where: Base-Base interactions energy: -1969.973 where: short stacking energy: -834.719 Base-Backbone interact. energy: 0.200 local terms energy: -787.059627 where: bonds (distance) C4'-P energy: -141.162 bonds (distance) P-C4' energy: -141.129 flat angles C4'-P-C4' energy: -173.876 flat angles P-C4'-P energy: -105.403 tors. eta vs tors. theta energy: -225.490 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2746.002604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.002604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.602604 (E_RNA) where: Base-Base interactions energy: -1776.277 where: short stacking energy: -742.676 Base-Backbone interact. energy: -0.316 local terms energy: -793.009364 where: bonds (distance) C4'-P energy: -158.326 bonds (distance) P-C4' energy: -154.918 flat angles C4'-P-C4' energy: -159.768 flat angles P-C4'-P energy: -107.446 tors. eta vs tors. theta energy: -212.550 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2645.786748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.786748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.186748 (E_RNA) where: Base-Base interactions energy: -1763.208 where: short stacking energy: -738.636 Base-Backbone interact. energy: -4.962 local terms energy: -712.016270 where: bonds (distance) C4'-P energy: -117.432 bonds (distance) P-C4' energy: -131.352 flat angles C4'-P-C4' energy: -150.037 flat angles P-C4'-P energy: -119.510 tors. eta vs tors. theta energy: -193.685 Dist. restrs. and SS energy: -165.600 (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: 288 Temperature: 1.200000 Total energy: -2332.098818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.098818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.498818 (E_RNA) where: Base-Base interactions energy: -1476.482 where: short stacking energy: -638.367 Base-Backbone interact. energy: -2.064 local terms energy: -669.953436 where: bonds (distance) C4'-P energy: -123.311 bonds (distance) P-C4' energy: -140.201 flat angles C4'-P-C4' energy: -150.405 flat angles P-C4'-P energy: -106.594 tors. eta vs tors. theta energy: -149.442 Dist. restrs. and SS energy: -183.600 (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: 288 Temperature: 1.250000 Total energy: -2216.801854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.801854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.401854 (E_RNA) where: Base-Base interactions energy: -1401.168 where: short stacking energy: -601.336 Base-Backbone interact. energy: -2.527 local terms energy: -627.706872 where: bonds (distance) C4'-P energy: -128.574 bonds (distance) P-C4' energy: -124.312 flat angles C4'-P-C4' energy: -155.665 flat angles P-C4'-P energy: -86.006 tors. eta vs tors. theta energy: -133.149 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1846.028925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.028925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.828925 (E_RNA) where: Base-Base interactions energy: -1079.334 where: short stacking energy: -490.135 Base-Backbone interact. energy: -0.234 local terms energy: -588.261051 where: bonds (distance) C4'-P energy: -117.849 bonds (distance) P-C4' energy: -148.273 flat angles C4'-P-C4' energy: -133.808 flat angles P-C4'-P energy: -89.844 tors. eta vs tors. theta energy: -98.487 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1599.851558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.851558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1416.251558 (E_RNA) where: Base-Base interactions energy: -888.257 where: short stacking energy: -411.235 Base-Backbone interact. energy: -0.885 local terms energy: -527.109744 where: bonds (distance) C4'-P energy: -139.252 bonds (distance) P-C4' energy: -134.982 flat angles C4'-P-C4' energy: -115.489 flat angles P-C4'-P energy: -87.817 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: -183.600 (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: 289 Temperature: 0.900000 Total energy: -3298.083894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.083894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.683894 (E_RNA) where: Base-Base interactions energy: -2164.910 where: short stacking energy: -913.640 Base-Backbone interact. energy: -4.601 local terms energy: -943.173060 where: bonds (distance) C4'-P energy: -176.365 bonds (distance) P-C4' energy: -166.825 flat angles C4'-P-C4' energy: -200.571 flat angles P-C4'-P energy: -130.991 tors. eta vs tors. theta energy: -268.422 Dist. restrs. and SS energy: -185.400 (S_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: 289 Temperature: 0.950000 Total energy: -3168.287854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.287854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.887854 (E_RNA) where: Base-Base interactions energy: -2081.642 where: short stacking energy: -889.669 Base-Backbone interact. energy: -0.771 local terms energy: -909.475145 where: bonds (distance) C4'-P energy: -151.776 bonds (distance) P-C4' energy: -165.332 flat angles C4'-P-C4' energy: -195.101 flat angles P-C4'-P energy: -131.003 tors. eta vs tors. theta energy: -266.263 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -3001.594583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.594583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2823.394583 (E_RNA) where: Base-Base interactions energy: -1961.738 where: short stacking energy: -829.372 Base-Backbone interact. energy: -5.197 local terms energy: -856.459620 where: bonds (distance) C4'-P energy: -151.750 bonds (distance) P-C4' energy: -163.932 flat angles C4'-P-C4' energy: -176.025 flat angles P-C4'-P energy: -125.368 tors. eta vs tors. theta energy: -239.384 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2980.912718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2980.912718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2804.512718 (E_RNA) where: Base-Base interactions energy: -1968.612 where: short stacking energy: -835.057 Base-Backbone interact. energy: 0.570 local terms energy: -836.469958 where: bonds (distance) C4'-P energy: -150.781 bonds (distance) P-C4' energy: -154.947 flat angles C4'-P-C4' energy: -165.660 flat angles P-C4'-P energy: -132.554 tors. eta vs tors. theta energy: -232.528 Dist. restrs. and SS energy: -176.400 (S_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: 289 Temperature: 1.100000 Total energy: -2786.484654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.484654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.484654 (E_RNA) where: Base-Base interactions energy: -1814.722 where: short stacking energy: -793.664 Base-Backbone interact. energy: 0.079 local terms energy: -791.841283 where: bonds (distance) C4'-P energy: -149.730 bonds (distance) P-C4' energy: -137.610 flat angles C4'-P-C4' energy: -162.458 flat angles P-C4'-P energy: -123.603 tors. eta vs tors. theta energy: -218.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2655.492507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.492507 (E_RNA) where: Base-Base interactions energy: -1724.473 where: short stacking energy: -710.742 Base-Backbone interact. energy: -2.412 local terms energy: -766.606808 where: bonds (distance) C4'-P energy: -145.101 bonds (distance) P-C4' energy: -156.067 flat angles C4'-P-C4' energy: -166.509 flat angles P-C4'-P energy: -108.536 tors. eta vs tors. theta energy: -190.394 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2315.916897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.916897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.116897 (E_RNA) where: Base-Base interactions energy: -1443.302 where: short stacking energy: -647.220 Base-Backbone interact. energy: -3.621 local terms energy: -687.194102 where: bonds (distance) C4'-P energy: -147.929 bonds (distance) P-C4' energy: -128.725 flat angles C4'-P-C4' energy: -155.778 flat angles P-C4'-P energy: -103.130 tors. eta vs tors. theta energy: -151.633 Dist. restrs. and SS energy: -181.800 (S_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: 289 Temperature: 1.250000 Total energy: -2142.853799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.853799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.453799 (E_RNA) where: Base-Base interactions energy: -1309.807 where: short stacking energy: -575.337 Base-Backbone interact. energy: -3.282 local terms energy: -644.364261 where: bonds (distance) C4'-P energy: -154.301 bonds (distance) P-C4' energy: -150.627 flat angles C4'-P-C4' energy: -122.190 flat angles P-C4'-P energy: -91.331 tors. eta vs tors. theta energy: -125.916 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1856.192155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.192155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.792155 (E_RNA) where: Base-Base interactions energy: -1095.803 where: short stacking energy: -480.470 Base-Backbone interact. energy: 4.513 local terms energy: -588.502456 where: bonds (distance) C4'-P energy: -123.563 bonds (distance) P-C4' energy: -143.119 flat angles C4'-P-C4' energy: -150.783 flat angles P-C4'-P energy: -90.623 tors. eta vs tors. theta energy: -80.415 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1580.247343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.247343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.447343 (E_RNA) where: Base-Base interactions energy: -907.506 where: short stacking energy: -427.173 Base-Backbone interact. energy: 1.557 local terms energy: -492.497560 where: bonds (distance) C4'-P energy: -136.634 bonds (distance) P-C4' energy: -119.910 flat angles C4'-P-C4' energy: -118.760 flat angles P-C4'-P energy: -69.243 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -3287.868994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3287.868994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3104.268994 (E_RNA) where: Base-Base interactions energy: -2193.141 where: short stacking energy: -928.572 Base-Backbone interact. energy: -1.117 local terms energy: -910.010407 where: bonds (distance) C4'-P energy: -157.090 bonds (distance) P-C4' energy: -156.822 flat angles C4'-P-C4' energy: -192.299 flat angles P-C4'-P energy: -138.835 tors. eta vs tors. theta energy: -264.964 Dist. restrs. and SS energy: -183.600 (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: 290 Temperature: 0.950000 Total energy: -3150.418575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.418575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.818575 (E_RNA) where: Base-Base interactions energy: -2108.426 where: short stacking energy: -905.198 Base-Backbone interact. energy: 1.385 local terms energy: -868.777809 where: bonds (distance) C4'-P energy: -145.418 bonds (distance) P-C4' energy: -159.954 flat angles C4'-P-C4' energy: -180.699 flat angles P-C4'-P energy: -117.948 tors. eta vs tors. theta energy: -264.760 Dist. restrs. and SS energy: -174.600 (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: 290 Temperature: 1.000000 Total energy: -3060.759233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3060.759233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.359233 (E_RNA) where: Base-Base interactions energy: -2024.275 where: short stacking energy: -845.714 Base-Backbone interact. energy: -8.044 local terms energy: -852.039974 where: bonds (distance) C4'-P energy: -158.261 bonds (distance) P-C4' energy: -178.522 flat angles C4'-P-C4' energy: -168.278 flat angles P-C4'-P energy: -102.271 tors. eta vs tors. theta energy: -244.708 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -3017.303909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.303909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2837.303909 (E_RNA) where: Base-Base interactions energy: -1988.647 where: short stacking energy: -863.637 Base-Backbone interact. energy: -0.074 local terms energy: -848.583182 where: bonds (distance) C4'-P energy: -146.294 bonds (distance) P-C4' energy: -146.390 flat angles C4'-P-C4' energy: -190.818 flat angles P-C4'-P energy: -121.775 tors. eta vs tors. theta energy: -243.307 Dist. restrs. and SS energy: -180.000 (S_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: 290 Temperature: 1.100000 Total energy: -2732.267920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.267920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.667920 (E_RNA) where: Base-Base interactions energy: -1773.543 where: short stacking energy: -766.470 Base-Backbone interact. energy: -2.707 local terms energy: -781.417848 where: bonds (distance) C4'-P energy: -147.756 bonds (distance) P-C4' energy: -142.316 flat angles C4'-P-C4' energy: -164.272 flat angles P-C4'-P energy: -119.547 tors. eta vs tors. theta energy: -207.526 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2679.378375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.778375 (E_RNA) where: Base-Base interactions energy: -1753.634 where: short stacking energy: -763.510 Base-Backbone interact. energy: 4.246 local terms energy: -764.389539 where: bonds (distance) C4'-P energy: -146.929 bonds (distance) P-C4' energy: -142.120 flat angles C4'-P-C4' energy: -160.528 flat angles P-C4'-P energy: -110.570 tors. eta vs tors. theta energy: -204.242 Dist. restrs. and SS energy: -165.600 (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: 290 Temperature: 1.200000 Total energy: -2344.625255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.825255 (E_RNA) where: Base-Base interactions energy: -1450.141 where: short stacking energy: -624.949 Base-Backbone interact. energy: -6.555 local terms energy: -706.129336 where: bonds (distance) C4'-P energy: -125.018 bonds (distance) P-C4' energy: -147.634 flat angles C4'-P-C4' energy: -154.091 flat angles P-C4'-P energy: -106.096 tors. eta vs tors. theta energy: -173.290 Dist. restrs. and SS energy: -181.800 (S_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: 290 Temperature: 1.250000 Total energy: -2148.548352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.548352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.148352 (E_RNA) where: Base-Base interactions energy: -1324.569 where: short stacking energy: -584.453 Base-Backbone interact. energy: 0.604 local terms energy: -639.184042 where: bonds (distance) C4'-P energy: -143.175 bonds (distance) P-C4' energy: -124.649 flat angles C4'-P-C4' energy: -145.238 flat angles P-C4'-P energy: -98.300 tors. eta vs tors. theta energy: -127.824 Dist. restrs. and SS energy: -185.400 (S_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: 290 Temperature: 1.300000 Total energy: -1954.555547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.555547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.155547 (E_RNA) where: Base-Base interactions energy: -1183.008 where: short stacking energy: -530.168 Base-Backbone interact. energy: -0.126 local terms energy: -586.020952 where: bonds (distance) C4'-P energy: -120.369 bonds (distance) P-C4' energy: -109.043 flat angles C4'-P-C4' energy: -144.431 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -126.706 Dist. restrs. and SS energy: -185.400 (S_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: 290 Temperature: 1.350000 Total energy: -1615.584169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.584169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.184169 (E_RNA) where: Base-Base interactions energy: -884.730 where: short stacking energy: -407.298 Base-Backbone interact. energy: -1.226 local terms energy: -544.228758 where: bonds (distance) C4'-P energy: -120.526 bonds (distance) P-C4' energy: -136.074 flat angles C4'-P-C4' energy: -133.793 flat angles P-C4'-P energy: -78.939 tors. eta vs tors. theta energy: -74.898 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -3296.103380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3296.103380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.503380 (E_RNA) where: Base-Base interactions energy: -2189.988 where: short stacking energy: -942.720 Base-Backbone interact. energy: -4.527 local terms energy: -917.988103 where: bonds (distance) C4'-P energy: -151.727 bonds (distance) P-C4' energy: -173.343 flat angles C4'-P-C4' energy: -193.375 flat angles P-C4'-P energy: -135.703 tors. eta vs tors. theta energy: -263.839 Dist. restrs. and SS energy: -183.600 (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: 291 Temperature: 0.950000 Total energy: -3106.963763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.963763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.763763 (E_RNA) where: Base-Base interactions energy: -2047.618 where: short stacking energy: -876.478 Base-Backbone interact. energy: -6.031 local terms energy: -875.114267 where: bonds (distance) C4'-P energy: -169.797 bonds (distance) P-C4' energy: -156.307 flat angles C4'-P-C4' energy: -185.600 flat angles P-C4'-P energy: -126.441 tors. eta vs tors. theta energy: -236.969 Dist. restrs. and SS energy: -178.200 (S_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: 291 Temperature: 1.000000 Total energy: -3075.526036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3075.526036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.526036 (E_RNA) where: Base-Base interactions energy: -2047.816 where: short stacking energy: -869.336 Base-Backbone interact. energy: -1.053 local terms energy: -855.656438 where: bonds (distance) C4'-P energy: -156.575 bonds (distance) P-C4' energy: -141.954 flat angles C4'-P-C4' energy: -185.873 flat angles P-C4'-P energy: -119.438 tors. eta vs tors. theta energy: -251.816 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2924.114729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.114729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.914729 (E_RNA) where: Base-Base interactions energy: -1919.367 where: short stacking energy: -818.529 Base-Backbone interact. energy: 0.865 local terms energy: -827.412173 where: bonds (distance) C4'-P energy: -158.536 bonds (distance) P-C4' energy: -142.511 flat angles C4'-P-C4' energy: -185.615 flat angles P-C4'-P energy: -108.277 tors. eta vs tors. theta energy: -232.472 Dist. restrs. and SS energy: -178.200 (S_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: 291 Temperature: 1.100000 Total energy: -2723.522406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.522406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.122406 (E_RNA) where: Base-Base interactions energy: -1779.426 where: short stacking energy: -780.690 Base-Backbone interact. energy: -3.448 local terms energy: -764.248417 where: bonds (distance) C4'-P energy: -131.926 bonds (distance) P-C4' energy: -159.894 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -106.310 tors. eta vs tors. theta energy: -209.012 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2699.862053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.862053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.862053 (E_RNA) where: Base-Base interactions energy: -1757.882 where: short stacking energy: -747.504 Base-Backbone interact. energy: -1.359 local terms energy: -778.621131 where: bonds (distance) C4'-P energy: -149.350 bonds (distance) P-C4' energy: -149.350 flat angles C4'-P-C4' energy: -170.024 flat angles P-C4'-P energy: -109.862 tors. eta vs tors. theta energy: -200.036 Dist. restrs. and SS energy: -162.000 (S_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: 291 Temperature: 1.200000 Total energy: -2327.265161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.265161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.465161 (E_RNA) where: Base-Base interactions energy: -1457.661 where: short stacking energy: -655.561 Base-Backbone interact. energy: -4.790 local terms energy: -683.014419 where: bonds (distance) C4'-P energy: -143.918 bonds (distance) P-C4' energy: -139.662 flat angles C4'-P-C4' energy: -156.392 flat angles P-C4'-P energy: -82.418 tors. eta vs tors. theta energy: -160.624 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2201.710008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.710008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.110008 (E_RNA) where: Base-Base interactions energy: -1408.151 where: short stacking energy: -611.806 Base-Backbone interact. energy: 0.638 local terms energy: -610.596985 where: bonds (distance) C4'-P energy: -128.741 bonds (distance) P-C4' energy: -127.613 flat angles C4'-P-C4' energy: -139.017 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -129.942 Dist. restrs. and SS energy: -183.600 (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: 291 Temperature: 1.300000 Total energy: -1909.200661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.200661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.600661 (E_RNA) where: Base-Base interactions energy: -1113.000 where: short stacking energy: -477.083 Base-Backbone interact. energy: 0.010 local terms energy: -612.611312 where: bonds (distance) C4'-P energy: -139.049 bonds (distance) P-C4' energy: -137.986 flat angles C4'-P-C4' energy: -130.554 flat angles P-C4'-P energy: -111.573 tors. eta vs tors. theta energy: -93.450 Dist. restrs. and SS energy: -183.600 (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: 291 Temperature: 1.350000 Total energy: -1614.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.235832 (E_RNA) where: Base-Base interactions energy: -906.279 where: short stacking energy: -441.965 Base-Backbone interact. energy: -0.527 local terms energy: -525.430230 where: bonds (distance) C4'-P energy: -130.694 bonds (distance) P-C4' energy: -116.870 flat angles C4'-P-C4' energy: -118.620 flat angles P-C4'-P energy: -90.120 tors. eta vs tors. theta energy: -69.126 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. 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: -3304.390992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.390992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3118.990992 (E_RNA) where: Base-Base interactions energy: -2194.625 where: short stacking energy: -905.450 Base-Backbone interact. energy: -1.966 local terms energy: -922.399807 where: bonds (distance) C4'-P energy: -146.935 bonds (distance) P-C4' energy: -189.672 flat angles C4'-P-C4' energy: -189.302 flat angles P-C4'-P energy: -134.541 tors. eta vs tors. theta energy: -261.950 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -3104.131900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.131900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.331900 (E_RNA) where: Base-Base interactions energy: -2029.906 where: short stacking energy: -876.595 Base-Backbone interact. energy: -4.982 local terms energy: -896.443892 where: bonds (distance) C4'-P energy: -161.618 bonds (distance) P-C4' energy: -172.043 flat angles C4'-P-C4' energy: -204.836 flat angles P-C4'-P energy: -115.046 tors. eta vs tors. theta energy: -242.901 Dist. restrs. and SS energy: -172.800 (S_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: 292 Temperature: 1.000000 Total energy: -3064.601151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.601151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.401151 (E_RNA) where: Base-Base interactions energy: -2024.308 where: short stacking energy: -880.752 Base-Backbone interact. energy: 1.890 local terms energy: -872.983022 where: bonds (distance) C4'-P energy: -133.828 bonds (distance) P-C4' energy: -158.241 flat angles C4'-P-C4' energy: -196.519 flat angles P-C4'-P energy: -130.420 tors. eta vs tors. theta energy: -253.975 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -2964.264943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.264943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.864943 (E_RNA) where: Base-Base interactions energy: -1940.081 where: short stacking energy: -821.705 Base-Backbone interact. energy: 1.131 local terms energy: -848.914342 where: bonds (distance) C4'-P energy: -151.000 bonds (distance) P-C4' energy: -167.983 flat angles C4'-P-C4' energy: -176.495 flat angles P-C4'-P energy: -119.392 tors. eta vs tors. theta energy: -234.045 Dist. restrs. and SS energy: -176.400 (S_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: -2814.496942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.496942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.096942 (E_RNA) where: Base-Base interactions energy: -1870.628 where: short stacking energy: -813.328 Base-Backbone interact. energy: 1.788 local terms energy: -787.257252 where: bonds (distance) C4'-P energy: -142.898 bonds (distance) P-C4' energy: -150.200 flat angles C4'-P-C4' energy: -166.740 flat angles P-C4'-P energy: -106.317 tors. eta vs tors. theta energy: -221.103 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2645.325387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.325387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.125387 (E_RNA) where: Base-Base interactions energy: -1736.024 where: short stacking energy: -734.084 Base-Backbone interact. energy: -2.542 local terms energy: -728.559250 where: bonds (distance) C4'-P energy: -140.154 bonds (distance) P-C4' energy: -127.252 flat angles C4'-P-C4' energy: -175.699 flat angles P-C4'-P energy: -88.758 tors. eta vs tors. theta energy: -196.696 Dist. restrs. and SS energy: -178.200 (S_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: -2349.756064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.756064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.156064 (E_RNA) where: Base-Base interactions energy: -1479.221 where: short stacking energy: -639.795 Base-Backbone interact. energy: -2.426 local terms energy: -684.508995 where: bonds (distance) C4'-P energy: -131.095 bonds (distance) P-C4' energy: -152.470 flat angles C4'-P-C4' energy: -141.619 flat angles P-C4'-P energy: -111.466 tors. eta vs tors. theta energy: -147.859 Dist. restrs. and SS energy: -183.600 (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: 292 Temperature: 1.250000 Total energy: -2219.221585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.221585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.821585 (E_RNA) where: Base-Base interactions energy: -1382.864 where: short stacking energy: -582.043 Base-Backbone interact. energy: 0.893 local terms energy: -651.850531 where: bonds (distance) C4'-P energy: -136.550 bonds (distance) P-C4' energy: -134.776 flat angles C4'-P-C4' energy: -153.831 flat angles P-C4'-P energy: -92.125 tors. eta vs tors. theta energy: -134.568 Dist. restrs. and SS energy: -185.400 (S_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: 292 Temperature: 1.300000 Total energy: -1883.695058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.695058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.095058 (E_RNA) where: Base-Base interactions energy: -1123.323 where: short stacking energy: -519.814 Base-Backbone interact. energy: -0.417 local terms energy: -576.355280 where: bonds (distance) C4'-P energy: -119.121 bonds (distance) P-C4' energy: -137.363 flat angles C4'-P-C4' energy: -127.716 flat angles P-C4'-P energy: -77.545 tors. eta vs tors. theta energy: -114.611 Dist. restrs. and SS energy: -183.600 (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: 292 Temperature: 1.350000 Total energy: -1562.881931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.881931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.481931 (E_RNA) where: Base-Base interactions energy: -818.190 where: short stacking energy: -395.423 Base-Backbone interact. energy: 2.437 local terms energy: -570.729148 where: bonds (distance) C4'-P energy: -145.639 bonds (distance) P-C4' energy: -151.346 flat angles C4'-P-C4' energy: -129.712 flat angles P-C4'-P energy: -77.257 tors. eta vs tors. theta energy: -66.775 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -3314.834366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.834366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.234366 (E_RNA) where: Base-Base interactions energy: -2192.810 where: short stacking energy: -919.822 Base-Backbone interact. energy: -4.628 local terms energy: -933.796394 where: bonds (distance) C4'-P energy: -164.768 bonds (distance) P-C4' energy: -164.486 flat angles C4'-P-C4' energy: -197.485 flat angles P-C4'-P energy: -135.207 tors. eta vs tors. theta energy: -271.849 Dist. restrs. and SS energy: -183.600 (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: 293 Temperature: 0.950000 Total energy: -3150.534261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.534261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.534261 (E_RNA) where: Base-Base interactions energy: -2083.097 where: short stacking energy: -889.855 Base-Backbone interact. energy: -0.561 local terms energy: -895.875627 where: bonds (distance) C4'-P energy: -159.821 bonds (distance) P-C4' energy: -147.496 flat angles C4'-P-C4' energy: -192.301 flat angles P-C4'-P energy: -141.467 tors. eta vs tors. theta energy: -254.791 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -3046.427107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.427107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.027107 (E_RNA) where: Base-Base interactions energy: -2008.026 where: short stacking energy: -877.714 Base-Backbone interact. energy: -3.383 local terms energy: -858.618002 where: bonds (distance) C4'-P energy: -160.773 bonds (distance) P-C4' energy: -147.938 flat angles C4'-P-C4' energy: -177.216 flat angles P-C4'-P energy: -130.443 tors. eta vs tors. theta energy: -242.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2937.656884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.656884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.656884 (E_RNA) where: Base-Base interactions energy: -1940.299 where: short stacking energy: -812.621 Base-Backbone interact. energy: -2.797 local terms energy: -814.561016 where: bonds (distance) C4'-P energy: -147.599 bonds (distance) P-C4' energy: -149.717 flat angles C4'-P-C4' energy: -169.594 flat angles P-C4'-P energy: -114.660 tors. eta vs tors. theta energy: -232.991 Dist. restrs. and SS energy: -180.000 (S_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: 293 Temperature: 1.100000 Total energy: -2764.412521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.412521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.812521 (E_RNA) where: Base-Base interactions energy: -1849.686 where: short stacking energy: -770.015 Base-Backbone interact. energy: -2.501 local terms energy: -755.625615 where: bonds (distance) C4'-P energy: -131.849 bonds (distance) P-C4' energy: -138.301 flat angles C4'-P-C4' energy: -163.500 flat angles P-C4'-P energy: -105.746 tors. eta vs tors. theta energy: -216.229 Dist. restrs. and SS energy: -156.600 (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: 293 Temperature: 1.150000 Total energy: -2646.433949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.433949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.033949 (E_RNA) where: Base-Base interactions energy: -1741.935 where: short stacking energy: -748.473 Base-Backbone interact. energy: -2.771 local terms energy: -725.327196 where: bonds (distance) C4'-P energy: -137.940 bonds (distance) P-C4' energy: -147.493 flat angles C4'-P-C4' energy: -159.068 flat angles P-C4'-P energy: -93.729 tors. eta vs tors. theta energy: -187.097 Dist. restrs. and SS energy: -176.400 (S_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: -2471.495610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.495610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.095610 (E_RNA) where: Base-Base interactions energy: -1606.311 where: short stacking energy: -693.919 Base-Backbone interact. energy: 2.221 local terms energy: -682.006290 where: bonds (distance) C4'-P energy: -117.710 bonds (distance) P-C4' energy: -154.365 flat angles C4'-P-C4' energy: -144.774 flat angles P-C4'-P energy: -88.868 tors. eta vs tors. theta energy: -176.289 Dist. restrs. and SS energy: -185.400 (S_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: -2238.315534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.315534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.115534 (E_RNA) where: Base-Base interactions energy: -1411.534 where: short stacking energy: -597.135 Base-Backbone interact. energy: -4.344 local terms energy: -644.238175 where: bonds (distance) C4'-P energy: -137.822 bonds (distance) P-C4' energy: -145.853 flat angles C4'-P-C4' energy: -128.761 flat angles P-C4'-P energy: -103.242 tors. eta vs tors. theta energy: -128.561 Dist. restrs. and SS energy: -178.200 (S_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: 293 Temperature: 1.300000 Total energy: -1880.552038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.552038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.352038 (E_RNA) where: Base-Base interactions energy: -1107.127 where: short stacking energy: -507.405 Base-Backbone interact. energy: -2.480 local terms energy: -601.744623 where: bonds (distance) C4'-P energy: -131.000 bonds (distance) P-C4' energy: -148.698 flat angles C4'-P-C4' energy: -149.979 flat angles P-C4'-P energy: -83.017 tors. eta vs tors. theta energy: -89.049 Dist. restrs. and SS energy: -169.200 (S_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: -1504.796399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.796399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.396399 (E_RNA) where: Base-Base interactions energy: -818.917 where: short stacking energy: -395.539 Base-Backbone interact. energy: 1.132 local terms energy: -501.612051 where: bonds (distance) C4'-P energy: -120.985 bonds (distance) P-C4' energy: -145.931 flat angles C4'-P-C4' energy: -124.756 flat angles P-C4'-P energy: -71.488 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -3319.354228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.354228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.754228 (E_RNA) where: Base-Base interactions energy: -2198.148 where: short stacking energy: -923.290 Base-Backbone interact. energy: -2.647 local terms energy: -934.958402 where: bonds (distance) C4'-P energy: -164.969 bonds (distance) P-C4' energy: -170.833 flat angles C4'-P-C4' energy: -190.039 flat angles P-C4'-P energy: -137.999 tors. eta vs tors. theta energy: -271.119 Dist. restrs. and SS energy: -183.600 (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: 294 Temperature: 0.950000 Total energy: -3153.961219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.961219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.161219 (E_RNA) where: Base-Base interactions energy: -2110.837 where: short stacking energy: -891.827 Base-Backbone interact. energy: -0.698 local terms energy: -869.626407 where: bonds (distance) C4'-P energy: -162.268 bonds (distance) P-C4' energy: -153.850 flat angles C4'-P-C4' energy: -184.781 flat angles P-C4'-P energy: -110.049 tors. eta vs tors. theta energy: -258.679 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -3045.502164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.502164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.302164 (E_RNA) where: Base-Base interactions energy: -2019.473 where: short stacking energy: -848.345 Base-Backbone interact. energy: -0.747 local terms energy: -847.081860 where: bonds (distance) C4'-P energy: -148.452 bonds (distance) P-C4' energy: -153.447 flat angles C4'-P-C4' energy: -190.033 flat angles P-C4'-P energy: -117.408 tors. eta vs tors. theta energy: -237.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2946.232426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.232426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2768.032426 (E_RNA) where: Base-Base interactions energy: -1945.924 where: short stacking energy: -815.895 Base-Backbone interact. energy: -4.771 local terms energy: -817.338170 where: bonds (distance) C4'-P energy: -144.244 bonds (distance) P-C4' energy: -149.934 flat angles C4'-P-C4' energy: -184.351 flat angles P-C4'-P energy: -104.440 tors. eta vs tors. theta energy: -234.369 Dist. restrs. and SS energy: -178.200 (S_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: 294 Temperature: 1.100000 Total energy: -2764.503323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.903323 (E_RNA) where: Base-Base interactions energy: -1818.778 where: short stacking energy: -784.362 Base-Backbone interact. energy: -4.445 local terms energy: -775.680243 where: bonds (distance) C4'-P energy: -122.154 bonds (distance) P-C4' energy: -157.611 flat angles C4'-P-C4' energy: -173.443 flat angles P-C4'-P energy: -100.369 tors. eta vs tors. theta energy: -222.103 Dist. restrs. and SS energy: -165.600 (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: 294 Temperature: 1.150000 Total energy: -2624.541311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.541311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.141311 (E_RNA) where: Base-Base interactions energy: -1704.943 where: short stacking energy: -726.913 Base-Backbone interact. energy: -2.200 local terms energy: -740.997854 where: bonds (distance) C4'-P energy: -138.084 bonds (distance) P-C4' energy: -148.702 flat angles C4'-P-C4' energy: -150.293 flat angles P-C4'-P energy: -105.359 tors. eta vs tors. theta energy: -198.559 Dist. restrs. and SS energy: -176.400 (S_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: 294 Temperature: 1.200000 Total energy: -2442.554656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.554656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.354656 (E_RNA) where: Base-Base interactions energy: -1552.074 where: short stacking energy: -650.939 Base-Backbone interact. energy: -2.791 local terms energy: -700.489308 where: bonds (distance) C4'-P energy: -116.958 bonds (distance) P-C4' energy: -154.102 flat angles C4'-P-C4' energy: -162.732 flat angles P-C4'-P energy: -97.943 tors. eta vs tors. theta energy: -168.753 Dist. restrs. and SS energy: -187.200 (S_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: 294 Temperature: 1.250000 Total energy: -2266.340847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.340847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.140847 (E_RNA) where: Base-Base interactions energy: -1421.731 where: short stacking energy: -635.763 Base-Backbone interact. energy: 2.159 local terms energy: -668.569049 where: bonds (distance) C4'-P energy: -144.706 bonds (distance) P-C4' energy: -121.700 flat angles C4'-P-C4' energy: -142.972 flat angles P-C4'-P energy: -98.846 tors. eta vs tors. theta energy: -160.345 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1826.464761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.464761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.064761 (E_RNA) where: Base-Base interactions energy: -1049.897 where: short stacking energy: -479.330 Base-Backbone interact. energy: 5.017 local terms energy: -596.184733 where: bonds (distance) C4'-P energy: -123.322 bonds (distance) P-C4' energy: -133.558 flat angles C4'-P-C4' energy: -159.525 flat angles P-C4'-P energy: -89.926 tors. eta vs tors. theta energy: -89.853 Dist. restrs. and SS energy: -185.400 (S_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: -1485.724549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.724549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.924549 (E_RNA) where: Base-Base interactions energy: -771.349 where: short stacking energy: -395.343 Base-Backbone interact. energy: -2.296 local terms energy: -530.279080 where: bonds (distance) C4'-P energy: -115.834 bonds (distance) P-C4' energy: -131.948 flat angles C4'-P-C4' energy: -151.458 flat angles P-C4'-P energy: -74.377 tors. eta vs tors. theta energy: -56.662 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -3310.462010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.462010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.262010 (E_RNA) where: Base-Base interactions energy: -2193.570 where: short stacking energy: -941.081 Base-Backbone interact. energy: -4.397 local terms energy: -925.295679 where: bonds (distance) C4'-P energy: -164.105 bonds (distance) P-C4' energy: -154.083 flat angles C4'-P-C4' energy: -193.533 flat angles P-C4'-P energy: -138.987 tors. eta vs tors. theta energy: -274.589 Dist. restrs. and SS energy: -187.200 (S_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: 295 Temperature: 0.950000 Total energy: -3124.880361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.880361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.880361 (E_RNA) where: Base-Base interactions energy: -2077.290 where: short stacking energy: -872.874 Base-Backbone interact. energy: -1.767 local terms energy: -874.823055 where: bonds (distance) C4'-P energy: -150.870 bonds (distance) P-C4' energy: -169.063 flat angles C4'-P-C4' energy: -195.828 flat angles P-C4'-P energy: -121.229 tors. eta vs tors. theta energy: -237.833 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -3063.704408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.704408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.504408 (E_RNA) where: Base-Base interactions energy: -2031.558 where: short stacking energy: -870.100 Base-Backbone interact. energy: 2.619 local terms energy: -865.565944 where: bonds (distance) C4'-P energy: -152.671 bonds (distance) P-C4' energy: -159.355 flat angles C4'-P-C4' energy: -190.415 flat angles P-C4'-P energy: -111.585 tors. eta vs tors. theta energy: -251.540 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2986.889205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.889205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.489205 (E_RNA) where: Base-Base interactions energy: -1977.465 where: short stacking energy: -820.514 Base-Backbone interact. energy: -3.629 local terms energy: -829.394738 where: bonds (distance) C4'-P energy: -134.515 bonds (distance) P-C4' energy: -146.268 flat angles C4'-P-C4' energy: -183.514 flat angles P-C4'-P energy: -129.361 tors. eta vs tors. theta energy: -235.737 Dist. restrs. and SS energy: -176.400 (S_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: 295 Temperature: 1.100000 Total energy: -2724.935295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.935295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.935295 (E_RNA) where: Base-Base interactions energy: -1799.947 where: short stacking energy: -762.177 Base-Backbone interact. energy: 3.529 local terms energy: -766.518084 where: bonds (distance) C4'-P energy: -142.267 bonds (distance) P-C4' energy: -151.349 flat angles C4'-P-C4' energy: -166.841 flat angles P-C4'-P energy: -106.764 tors. eta vs tors. theta energy: -199.297 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2609.735594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.735594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.735594 (E_RNA) where: Base-Base interactions energy: -1677.083 where: short stacking energy: -717.002 Base-Backbone interact. energy: -7.057 local terms energy: -745.596316 where: bonds (distance) C4'-P energy: -133.901 bonds (distance) P-C4' energy: -130.972 flat angles C4'-P-C4' energy: -181.744 flat angles P-C4'-P energy: -116.941 tors. eta vs tors. theta energy: -182.037 Dist. restrs. and SS energy: -180.000 (S_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: 295 Temperature: 1.200000 Total energy: -2334.487375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.487375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.887375 (E_RNA) where: Base-Base interactions energy: -1458.349 where: short stacking energy: -629.523 Base-Backbone interact. energy: 12.726 local terms energy: -705.264168 where: bonds (distance) C4'-P energy: -133.981 bonds (distance) P-C4' energy: -146.266 flat angles C4'-P-C4' energy: -171.663 flat angles P-C4'-P energy: -102.806 tors. eta vs tors. theta energy: -150.548 Dist. restrs. and SS energy: -183.600 (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: 295 Temperature: 1.250000 Total energy: -2192.700421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.700421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.300421 (E_RNA) where: Base-Base interactions energy: -1333.818 where: short stacking energy: -573.644 Base-Backbone interact. energy: 0.318 local terms energy: -673.800786 where: bonds (distance) C4'-P energy: -151.203 bonds (distance) P-C4' energy: -144.596 flat angles C4'-P-C4' energy: -150.301 flat angles P-C4'-P energy: -94.737 tors. eta vs tors. theta energy: -132.964 Dist. restrs. and SS energy: -185.400 (S_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: 295 Temperature: 1.300000 Total energy: -1827.053562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.053562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.053562 (E_RNA) where: Base-Base interactions energy: -1104.723 where: short stacking energy: -512.803 Base-Backbone interact. energy: 0.189 local terms energy: -542.519195 where: bonds (distance) C4'-P energy: -124.103 bonds (distance) P-C4' energy: -122.431 flat angles C4'-P-C4' energy: -125.915 flat angles P-C4'-P energy: -83.909 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: -180.000 (S_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: -1492.053356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.053356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.853356 (E_RNA) where: Base-Base interactions energy: -795.622 where: short stacking energy: -391.215 Base-Backbone interact. energy: -1.347 local terms energy: -507.884460 where: bonds (distance) C4'-P energy: -93.483 bonds (distance) P-C4' energy: -161.781 flat angles C4'-P-C4' energy: -126.668 flat angles P-C4'-P energy: -79.611 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -3320.696472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.696472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.496472 (E_RNA) where: Base-Base interactions energy: -2213.257 where: short stacking energy: -947.644 Base-Backbone interact. energy: -3.531 local terms energy: -916.707815 where: bonds (distance) C4'-P energy: -175.127 bonds (distance) P-C4' energy: -154.912 flat angles C4'-P-C4' energy: -186.721 flat angles P-C4'-P energy: -123.287 tors. eta vs tors. theta energy: -276.661 Dist. restrs. and SS energy: -187.200 (S_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: 296 Temperature: 0.950000 Total energy: -3116.528211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.528211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.528211 (E_RNA) where: Base-Base interactions energy: -2067.054 where: short stacking energy: -863.779 Base-Backbone interact. energy: 1.204 local terms energy: -879.678650 where: bonds (distance) C4'-P energy: -162.964 bonds (distance) P-C4' energy: -159.355 flat angles C4'-P-C4' energy: -191.710 flat angles P-C4'-P energy: -123.042 tors. eta vs tors. theta energy: -242.608 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -3045.469208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.469208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2867.269208 (E_RNA) where: Base-Base interactions energy: -2009.620 where: short stacking energy: -859.440 Base-Backbone interact. energy: 1.403 local terms energy: -859.052689 where: bonds (distance) C4'-P energy: -150.891 bonds (distance) P-C4' energy: -161.608 flat angles C4'-P-C4' energy: -191.627 flat angles P-C4'-P energy: -106.649 tors. eta vs tors. theta energy: -248.277 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2911.243885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.243885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.043885 (E_RNA) where: Base-Base interactions energy: -1921.426 where: short stacking energy: -807.157 Base-Backbone interact. energy: 1.073 local terms energy: -812.690152 where: bonds (distance) C4'-P energy: -154.519 bonds (distance) P-C4' energy: -143.168 flat angles C4'-P-C4' energy: -176.620 flat angles P-C4'-P energy: -116.713 tors. eta vs tors. theta energy: -221.670 Dist. restrs. and SS energy: -178.200 (S_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: 296 Temperature: 1.100000 Total energy: -2734.126249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.126249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.326249 (E_RNA) where: Base-Base interactions energy: -1800.348 where: short stacking energy: -783.230 Base-Backbone interact. energy: 0.547 local terms energy: -770.525234 where: bonds (distance) C4'-P energy: -133.756 bonds (distance) P-C4' energy: -142.545 flat angles C4'-P-C4' energy: -172.903 flat angles P-C4'-P energy: -113.510 tors. eta vs tors. theta energy: -207.811 Dist. restrs. and SS energy: -163.800 (S_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: 296 Temperature: 1.150000 Total energy: -2625.908281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.908281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.708281 (E_RNA) where: Base-Base interactions energy: -1698.578 where: short stacking energy: -698.933 Base-Backbone interact. energy: -3.969 local terms energy: -745.160896 where: bonds (distance) C4'-P energy: -149.579 bonds (distance) P-C4' energy: -153.697 flat angles C4'-P-C4' energy: -162.935 flat angles P-C4'-P energy: -104.917 tors. eta vs tors. theta energy: -174.033 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2371.043504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.043504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.443504 (E_RNA) where: Base-Base interactions energy: -1506.931 where: short stacking energy: -673.363 Base-Backbone interact. energy: -2.079 local terms energy: -678.433028 where: bonds (distance) C4'-P energy: -145.819 bonds (distance) P-C4' energy: -126.454 flat angles C4'-P-C4' energy: -151.113 flat angles P-C4'-P energy: -97.109 tors. eta vs tors. theta energy: -157.937 Dist. restrs. and SS energy: -183.600 (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: 296 Temperature: 1.250000 Total energy: -2194.976544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.976544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.776544 (E_RNA) where: Base-Base interactions energy: -1393.187 where: short stacking energy: -607.543 Base-Backbone interact. energy: -5.189 local terms energy: -609.400346 where: bonds (distance) C4'-P energy: -136.247 bonds (distance) P-C4' energy: -135.254 flat angles C4'-P-C4' energy: -134.314 flat angles P-C4'-P energy: -74.893 tors. eta vs tors. theta energy: -128.693 Dist. restrs. and SS energy: -187.200 (S_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: 296 Temperature: 1.300000 Total energy: -1874.360446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.360446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.360446 (E_RNA) where: Base-Base interactions energy: -1131.080 where: short stacking energy: -499.827 Base-Backbone interact. energy: -1.287 local terms energy: -561.993998 where: bonds (distance) C4'-P energy: -115.772 bonds (distance) P-C4' energy: -130.955 flat angles C4'-P-C4' energy: -133.390 flat angles P-C4'-P energy: -97.147 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1447.603932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.603932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.603932 (E_RNA) where: Base-Base interactions energy: -797.488 where: short stacking energy: -389.956 Base-Backbone interact. energy: -1.996 local terms energy: -468.119726 where: bonds (distance) C4'-P energy: -122.781 bonds (distance) P-C4' energy: -142.966 flat angles C4'-P-C4' energy: -113.334 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -3283.729473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3283.729473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3096.529473 (E_RNA) where: Base-Base interactions energy: -2178.261 where: short stacking energy: -916.733 Base-Backbone interact. energy: -4.405 local terms energy: -913.863860 where: bonds (distance) C4'-P energy: -159.595 bonds (distance) P-C4' energy: -170.908 flat angles C4'-P-C4' energy: -188.746 flat angles P-C4'-P energy: -125.800 tors. eta vs tors. theta energy: -268.814 Dist. restrs. and SS energy: -187.200 (S_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: 297 Temperature: 0.950000 Total energy: -3152.901269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.901269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.301269 (E_RNA) where: Base-Base interactions energy: -2086.825 where: short stacking energy: -879.705 Base-Backbone interact. energy: 2.734 local terms energy: -894.210475 where: bonds (distance) C4'-P energy: -161.142 bonds (distance) P-C4' energy: -164.953 flat angles C4'-P-C4' energy: -192.964 flat angles P-C4'-P energy: -131.343 tors. eta vs tors. theta energy: -243.808 Dist. restrs. and SS energy: -174.600 (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: 297 Temperature: 1.000000 Total energy: -3034.201472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3034.201472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.201472 (E_RNA) where: Base-Base interactions energy: -1998.164 where: short stacking energy: -851.230 Base-Backbone interact. energy: -3.326 local terms energy: -852.711118 where: bonds (distance) C4'-P energy: -163.584 bonds (distance) P-C4' energy: -153.483 flat angles C4'-P-C4' energy: -178.953 flat angles P-C4'-P energy: -121.874 tors. eta vs tors. theta energy: -234.817 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2921.018722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.018722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.818722 (E_RNA) where: Base-Base interactions energy: -1937.786 where: short stacking energy: -797.050 Base-Backbone interact. energy: -1.900 local terms energy: -803.131800 where: bonds (distance) C4'-P energy: -140.020 bonds (distance) P-C4' energy: -169.185 flat angles C4'-P-C4' energy: -174.728 flat angles P-C4'-P energy: -102.114 tors. eta vs tors. theta energy: -217.085 Dist. restrs. and SS energy: -178.200 (S_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: 297 Temperature: 1.100000 Total energy: -2800.421585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.421585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.421585 (E_RNA) where: Base-Base interactions energy: -1836.615 where: short stacking energy: -769.739 Base-Backbone interact. energy: 1.644 local terms energy: -803.450662 where: bonds (distance) C4'-P energy: -145.167 bonds (distance) P-C4' energy: -159.180 flat angles C4'-P-C4' energy: -170.632 flat angles P-C4'-P energy: -119.526 tors. eta vs tors. theta energy: -208.946 Dist. restrs. and SS energy: -162.000 (S_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: 297 Temperature: 1.150000 Total energy: -2527.079585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.079585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.079585 (E_RNA) where: Base-Base interactions energy: -1612.355 where: short stacking energy: -693.837 Base-Backbone interact. energy: -4.686 local terms energy: -739.038296 where: bonds (distance) C4'-P energy: -140.397 bonds (distance) P-C4' energy: -143.810 flat angles C4'-P-C4' energy: -158.211 flat angles P-C4'-P energy: -118.732 tors. eta vs tors. theta energy: -177.888 Dist. restrs. and SS energy: -171.000 (S_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: 297 Temperature: 1.200000 Total energy: -2366.935852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.935852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.935852 (E_RNA) where: Base-Base interactions energy: -1501.673 where: short stacking energy: -635.495 Base-Backbone interact. energy: 0.006 local terms energy: -685.268727 where: bonds (distance) C4'-P energy: -123.211 bonds (distance) P-C4' energy: -140.570 flat angles C4'-P-C4' energy: -151.501 flat angles P-C4'-P energy: -114.425 tors. eta vs tors. theta energy: -155.562 Dist. restrs. and SS energy: -180.000 (S_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: 297 Temperature: 1.250000 Total energy: -2217.997564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.997564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.797564 (E_RNA) where: Base-Base interactions energy: -1366.053 where: short stacking energy: -603.079 Base-Backbone interact. energy: -0.725 local terms energy: -664.019409 where: bonds (distance) C4'-P energy: -121.208 bonds (distance) P-C4' energy: -151.385 flat angles C4'-P-C4' energy: -149.249 flat angles P-C4'-P energy: -100.890 tors. eta vs tors. theta energy: -141.287 Dist. restrs. and SS energy: -187.200 (S_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: 297 Temperature: 1.300000 Total energy: -1845.663568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.663568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.063568 (E_RNA) where: Base-Base interactions energy: -1099.924 where: short stacking energy: -479.779 Base-Backbone interact. energy: -1.804 local terms energy: -560.335497 where: bonds (distance) C4'-P energy: -111.103 bonds (distance) P-C4' energy: -144.430 flat angles C4'-P-C4' energy: -146.933 flat angles P-C4'-P energy: -69.639 tors. eta vs tors. theta energy: -88.231 Dist. restrs. and SS energy: -183.600 (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: 297 Temperature: 1.350000 Total energy: -1466.070889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.070889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1284.270889 (E_RNA) where: Base-Base interactions energy: -796.529 where: short stacking energy: -367.430 Base-Backbone interact. energy: 1.743 local terms energy: -489.484904 where: bonds (distance) C4'-P energy: -113.130 bonds (distance) P-C4' energy: -119.828 flat angles C4'-P-C4' energy: -126.940 flat angles P-C4'-P energy: -87.493 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -3314.736810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.736810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3129.336810 (E_RNA) where: Base-Base interactions energy: -2208.692 where: short stacking energy: -927.705 Base-Backbone interact. energy: -3.658 local terms energy: -916.986149 where: bonds (distance) C4'-P energy: -161.835 bonds (distance) P-C4' energy: -167.657 flat angles C4'-P-C4' energy: -194.191 flat angles P-C4'-P energy: -120.231 tors. eta vs tors. theta energy: -273.071 Dist. restrs. and SS energy: -185.400 (S_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: 298 Temperature: 0.950000 Total energy: -3177.339419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.339419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.539419 (E_RNA) where: Base-Base interactions energy: -2074.037 where: short stacking energy: -888.036 Base-Backbone interact. energy: -2.340 local terms energy: -928.162560 where: bonds (distance) C4'-P energy: -160.419 bonds (distance) P-C4' energy: -185.896 flat angles C4'-P-C4' energy: -193.222 flat angles P-C4'-P energy: -137.367 tors. eta vs tors. theta energy: -251.258 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -3009.829443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3009.829443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.429443 (E_RNA) where: Base-Base interactions energy: -1996.070 where: short stacking energy: -855.732 Base-Backbone interact. energy: -5.317 local terms energy: -832.042621 where: bonds (distance) C4'-P energy: -143.753 bonds (distance) P-C4' energy: -147.543 flat angles C4'-P-C4' energy: -173.886 flat angles P-C4'-P energy: -121.354 tors. eta vs tors. theta energy: -245.507 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2932.923669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.923669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.923669 (E_RNA) where: Base-Base interactions energy: -1952.905 where: short stacking energy: -796.077 Base-Backbone interact. energy: 4.170 local terms energy: -804.188815 where: bonds (distance) C4'-P energy: -144.795 bonds (distance) P-C4' energy: -157.676 flat angles C4'-P-C4' energy: -181.374 flat angles P-C4'-P energy: -111.323 tors. eta vs tors. theta energy: -209.021 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2731.838320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.838320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.238320 (E_RNA) where: Base-Base interactions energy: -1784.616 where: short stacking energy: -776.028 Base-Backbone interact. energy: -3.332 local terms energy: -778.290162 where: bonds (distance) C4'-P energy: -135.975 bonds (distance) P-C4' energy: -146.371 flat angles C4'-P-C4' energy: -174.500 flat angles P-C4'-P energy: -114.491 tors. eta vs tors. theta energy: -206.953 Dist. restrs. and SS energy: -165.600 (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: 298 Temperature: 1.150000 Total energy: -2573.216055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.216055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.816055 (E_RNA) where: Base-Base interactions energy: -1635.099 where: short stacking energy: -697.027 Base-Backbone interact. energy: -1.157 local terms energy: -760.559578 where: bonds (distance) C4'-P energy: -151.792 bonds (distance) P-C4' energy: -143.058 flat angles C4'-P-C4' energy: -171.595 flat angles P-C4'-P energy: -110.813 tors. eta vs tors. theta energy: -183.301 Dist. restrs. and SS energy: -176.400 (S_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: -2380.713654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.713654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.313654 (E_RNA) where: Base-Base interactions energy: -1490.348 where: short stacking energy: -638.862 Base-Backbone interact. energy: 0.367 local terms energy: -705.332957 where: bonds (distance) C4'-P energy: -133.233 bonds (distance) P-C4' energy: -145.291 flat angles C4'-P-C4' energy: -159.677 flat angles P-C4'-P energy: -116.281 tors. eta vs tors. theta energy: -150.851 Dist. restrs. and SS energy: -185.400 (S_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: -2255.919695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.919695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.519695 (E_RNA) where: Base-Base interactions energy: -1401.220 where: short stacking energy: -610.410 Base-Backbone interact. energy: -3.409 local terms energy: -665.891078 where: bonds (distance) C4'-P energy: -134.148 bonds (distance) P-C4' energy: -155.664 flat angles C4'-P-C4' energy: -143.133 flat angles P-C4'-P energy: -91.562 tors. eta vs tors. theta energy: -141.385 Dist. restrs. and SS energy: -185.400 (S_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: 298 Temperature: 1.300000 Total energy: -1871.290175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.290175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.490175 (E_RNA) where: Base-Base interactions energy: -1113.407 where: short stacking energy: -481.885 Base-Backbone interact. energy: 2.954 local terms energy: -579.037196 where: bonds (distance) C4'-P energy: -137.272 bonds (distance) P-C4' energy: -135.624 flat angles C4'-P-C4' energy: -141.955 flat angles P-C4'-P energy: -88.837 tors. eta vs tors. theta energy: -75.349 Dist. restrs. and SS energy: -181.800 (S_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: -1397.757549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1397.757549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1215.957549 (E_RNA) where: Base-Base interactions energy: -714.238 where: short stacking energy: -348.679 Base-Backbone interact. energy: -2.856 local terms energy: -498.863322 where: bonds (distance) C4'-P energy: -132.648 bonds (distance) P-C4' energy: -129.079 flat angles C4'-P-C4' energy: -135.963 flat angles P-C4'-P energy: -65.491 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -3314.927034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3314.927034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.727034 (E_RNA) where: Base-Base interactions energy: -2181.155 where: short stacking energy: -928.511 Base-Backbone interact. energy: -3.500 local terms energy: -943.072243 where: bonds (distance) C4'-P energy: -171.580 bonds (distance) P-C4' energy: -175.929 flat angles C4'-P-C4' energy: -196.981 flat angles P-C4'-P energy: -121.266 tors. eta vs tors. theta energy: -277.317 Dist. restrs. and SS energy: -187.200 (S_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: 299 Temperature: 0.950000 Total energy: -3149.078397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.078397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.278397 (E_RNA) where: Base-Base interactions energy: -2105.997 where: short stacking energy: -895.171 Base-Backbone interact. energy: -3.069 local terms energy: -867.212417 where: bonds (distance) C4'-P energy: -143.329 bonds (distance) P-C4' energy: -154.568 flat angles C4'-P-C4' energy: -192.407 flat angles P-C4'-P energy: -132.603 tors. eta vs tors. theta energy: -244.305 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -3021.943898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.943898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.543898 (E_RNA) where: Base-Base interactions energy: -1996.547 where: short stacking energy: -841.840 Base-Backbone interact. energy: -3.325 local terms energy: -845.671907 where: bonds (distance) C4'-P energy: -162.844 bonds (distance) P-C4' energy: -134.389 flat angles C4'-P-C4' energy: -185.853 flat angles P-C4'-P energy: -116.617 tors. eta vs tors. theta energy: -245.969 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2929.218495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.218495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.618495 (E_RNA) where: Base-Base interactions energy: -1957.080 where: short stacking energy: -808.927 Base-Backbone interact. energy: -2.250 local terms energy: -795.288271 where: bonds (distance) C4'-P energy: -132.543 bonds (distance) P-C4' energy: -162.578 flat angles C4'-P-C4' energy: -165.772 flat angles P-C4'-P energy: -112.968 tors. eta vs tors. theta energy: -221.427 Dist. restrs. and SS energy: -174.600 (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: 299 Temperature: 1.100000 Total energy: -2758.733086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.733086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.533086 (E_RNA) where: Base-Base interactions energy: -1818.166 where: short stacking energy: -768.404 Base-Backbone interact. energy: -4.831 local terms energy: -775.535728 where: bonds (distance) C4'-P energy: -142.200 bonds (distance) P-C4' energy: -141.810 flat angles C4'-P-C4' energy: -175.877 flat angles P-C4'-P energy: -114.807 tors. eta vs tors. theta energy: -200.841 Dist. restrs. and SS energy: -160.200 (S_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: 299 Temperature: 1.150000 Total energy: -2561.331566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.331566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.331566 (E_RNA) where: Base-Base interactions energy: -1646.574 where: short stacking energy: -696.897 Base-Backbone interact. energy: -2.897 local terms energy: -740.860922 where: bonds (distance) C4'-P energy: -143.802 bonds (distance) P-C4' energy: -147.515 flat angles C4'-P-C4' energy: -174.595 flat angles P-C4'-P energy: -101.560 tors. eta vs tors. theta energy: -173.389 Dist. restrs. and SS energy: -171.000 (S_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: 299 Temperature: 1.200000 Total energy: -2403.647708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.647708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.047708 (E_RNA) where: Base-Base interactions energy: -1520.551 where: short stacking energy: -654.455 Base-Backbone interact. energy: -1.775 local terms energy: -697.721904 where: bonds (distance) C4'-P energy: -141.973 bonds (distance) P-C4' energy: -135.846 flat angles C4'-P-C4' energy: -156.340 flat angles P-C4'-P energy: -97.118 tors. eta vs tors. theta energy: -166.446 Dist. restrs. and SS energy: -183.600 (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: 299 Temperature: 1.250000 Total energy: -2189.396355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.396355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.596355 (E_RNA) where: Base-Base interactions energy: -1382.084 where: short stacking energy: -600.539 Base-Backbone interact. energy: -0.766 local terms energy: -624.745932 where: bonds (distance) C4'-P energy: -122.348 bonds (distance) P-C4' energy: -131.813 flat angles C4'-P-C4' energy: -143.783 flat angles P-C4'-P energy: -82.880 tors. eta vs tors. theta energy: -143.923 Dist. restrs. and SS energy: -181.800 (S_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: 299 Temperature: 1.300000 Total energy: -1855.131780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.131780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.331780 (E_RNA) where: Base-Base interactions energy: -1103.722 where: short stacking energy: -500.751 Base-Backbone interact. energy: -1.650 local terms energy: -567.960096 where: bonds (distance) C4'-P energy: -120.912 bonds (distance) P-C4' energy: -131.430 flat angles C4'-P-C4' energy: -153.129 flat angles P-C4'-P energy: -74.745 tors. eta vs tors. theta energy: -87.743 Dist. restrs. and SS energy: -181.800 (S_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: -1425.429420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.429420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.629420 (E_RNA) where: Base-Base interactions energy: -740.775 where: short stacking energy: -347.791 Base-Backbone interact. energy: -1.228 local terms energy: -501.626304 where: bonds (distance) C4'-P energy: -105.703 bonds (distance) P-C4' energy: -155.523 flat angles C4'-P-C4' energy: -126.576 flat angles P-C4'-P energy: -75.126 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -3309.111672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3309.111672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.711672 (E_RNA) where: Base-Base interactions energy: -2200.106 where: short stacking energy: -920.032 Base-Backbone interact. energy: 1.945 local terms energy: -925.550805 where: bonds (distance) C4'-P energy: -155.729 bonds (distance) P-C4' energy: -173.432 flat angles C4'-P-C4' energy: -188.337 flat angles P-C4'-P energy: -142.661 tors. eta vs tors. theta energy: -265.392 Dist. restrs. and SS energy: -185.400 (S_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: 300 Temperature: 0.950000 Total energy: -3123.409945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3123.409945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2947.009945 (E_RNA) where: Base-Base interactions energy: -2059.722 where: short stacking energy: -879.039 Base-Backbone interact. energy: 9.889 local terms energy: -897.176770 where: bonds (distance) C4'-P energy: -156.056 bonds (distance) P-C4' energy: -157.909 flat angles C4'-P-C4' energy: -195.498 flat angles P-C4'-P energy: -135.247 tors. eta vs tors. theta energy: -252.467 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2986.801400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.801400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.601400 (E_RNA) where: Base-Base interactions energy: -1957.094 where: short stacking energy: -832.616 Base-Backbone interact. energy: -2.627 local terms energy: -848.880287 where: bonds (distance) C4'-P energy: -164.060 bonds (distance) P-C4' energy: -158.959 flat angles C4'-P-C4' energy: -164.551 flat angles P-C4'-P energy: -118.027 tors. eta vs tors. theta energy: -243.284 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2923.122105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.122105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.922105 (E_RNA) where: Base-Base interactions energy: -1950.364 where: short stacking energy: -787.422 Base-Backbone interact. energy: -4.108 local terms energy: -790.449503 where: bonds (distance) C4'-P energy: -143.951 bonds (distance) P-C4' energy: -163.819 flat angles C4'-P-C4' energy: -155.912 flat angles P-C4'-P energy: -117.488 tors. eta vs tors. theta energy: -209.280 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2772.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.100768 (E_RNA) where: Base-Base interactions energy: -1827.171 where: short stacking energy: -763.751 Base-Backbone interact. energy: 0.448 local terms energy: -783.377636 where: bonds (distance) C4'-P energy: -138.427 bonds (distance) P-C4' energy: -141.253 flat angles C4'-P-C4' energy: -175.987 flat angles P-C4'-P energy: -128.206 tors. eta vs tors. theta energy: -199.504 Dist. restrs. and SS energy: -162.000 (S_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: 300 Temperature: 1.150000 Total energy: -2610.063093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.063093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.663093 (E_RNA) where: Base-Base interactions energy: -1705.395 where: short stacking energy: -730.827 Base-Backbone interact. energy: 3.542 local terms energy: -731.810123 where: bonds (distance) C4'-P energy: -156.320 bonds (distance) P-C4' energy: -129.838 flat angles C4'-P-C4' energy: -159.940 flat angles P-C4'-P energy: -99.516 tors. eta vs tors. theta energy: -186.196 Dist. restrs. and SS energy: -176.400 (S_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: 300 Temperature: 1.200000 Total energy: -2427.136005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.136005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.536005 (E_RNA) where: Base-Base interactions energy: -1582.871 where: short stacking energy: -653.292 Base-Backbone interact. energy: -0.952 local terms energy: -659.712814 where: bonds (distance) C4'-P energy: -98.820 bonds (distance) P-C4' energy: -149.644 flat angles C4'-P-C4' energy: -166.897 flat angles P-C4'-P energy: -85.564 tors. eta vs tors. theta energy: -158.788 Dist. restrs. and SS energy: -183.600 (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: 300 Temperature: 1.250000 Total energy: -2201.780186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.780186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.180186 (E_RNA) where: Base-Base interactions energy: -1399.572 where: short stacking energy: -601.275 Base-Backbone interact. energy: 3.532 local terms energy: -622.139894 where: bonds (distance) C4'-P energy: -130.982 bonds (distance) P-C4' energy: -126.790 flat angles C4'-P-C4' energy: -144.838 flat angles P-C4'-P energy: -88.649 tors. eta vs tors. theta energy: -130.880 Dist. restrs. and SS energy: -183.600 (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: 300 Temperature: 1.300000 Total energy: -1829.923661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.923661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.523661 (E_RNA) where: Base-Base interactions energy: -1049.882 where: short stacking energy: -470.468 Base-Backbone interact. energy: -0.624 local terms energy: -603.017654 where: bonds (distance) C4'-P energy: -135.315 bonds (distance) P-C4' energy: -142.756 flat angles C4'-P-C4' energy: -143.056 flat angles P-C4'-P energy: -101.443 tors. eta vs tors. theta energy: -80.448 Dist. restrs. and SS energy: -176.400 (S_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: 300 Temperature: 1.350000 Total energy: -1420.505990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.505990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1236.905990 (E_RNA) where: Base-Base interactions energy: -735.128 where: short stacking energy: -367.207 Base-Backbone interact. energy: -1.151 local terms energy: -500.626785 where: bonds (distance) C4'-P energy: -153.783 bonds (distance) P-C4' energy: -117.661 flat angles C4'-P-C4' energy: -135.284 flat angles P-C4'-P energy: -58.365 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: -183.600 (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: 301 Temperature: 0.900000 Total energy: -3317.256398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.256398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.856398 (E_RNA) where: Base-Base interactions energy: -2203.940 where: short stacking energy: -939.871 Base-Backbone interact. energy: -0.790 local terms energy: -927.126561 where: bonds (distance) C4'-P energy: -160.769 bonds (distance) P-C4' energy: -159.474 flat angles C4'-P-C4' energy: -194.462 flat angles P-C4'-P energy: -140.299 tors. eta vs tors. theta energy: -272.123 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -3146.258474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.258474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.258474 (E_RNA) where: Base-Base interactions energy: -2053.501 where: short stacking energy: -890.971 Base-Backbone interact. energy: -3.336 local terms energy: -918.421600 where: bonds (distance) C4'-P energy: -166.667 bonds (distance) P-C4' energy: -176.421 flat angles C4'-P-C4' energy: -190.359 flat angles P-C4'-P energy: -114.964 tors. eta vs tors. theta energy: -270.010 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2967.122165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.122165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.322165 (E_RNA) where: Base-Base interactions energy: -1961.901 where: short stacking energy: -823.313 Base-Backbone interact. energy: -4.430 local terms energy: -827.990992 where: bonds (distance) C4'-P energy: -160.268 bonds (distance) P-C4' energy: -155.885 flat angles C4'-P-C4' energy: -178.532 flat angles P-C4'-P energy: -105.687 tors. eta vs tors. theta energy: -227.619 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2932.650016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2932.650016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.650016 (E_RNA) where: Base-Base interactions energy: -1912.621 where: short stacking energy: -813.120 Base-Backbone interact. energy: -1.448 local terms energy: -838.581219 where: bonds (distance) C4'-P energy: -148.156 bonds (distance) P-C4' energy: -158.203 flat angles C4'-P-C4' energy: -174.185 flat angles P-C4'-P energy: -125.802 tors. eta vs tors. theta energy: -232.235 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2798.710009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.710009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.110009 (E_RNA) where: Base-Base interactions energy: -1839.545 where: short stacking energy: -786.416 Base-Backbone interact. energy: -4.942 local terms energy: -788.622399 where: bonds (distance) C4'-P energy: -154.710 bonds (distance) P-C4' energy: -147.463 flat angles C4'-P-C4' energy: -170.199 flat angles P-C4'-P energy: -104.653 tors. eta vs tors. theta energy: -211.597 Dist. restrs. and SS energy: -165.600 (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: 301 Temperature: 1.150000 Total energy: -2610.038731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.038731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.638731 (E_RNA) where: Base-Base interactions energy: -1665.718 where: short stacking energy: -713.688 Base-Backbone interact. energy: -3.922 local terms energy: -763.999120 where: bonds (distance) C4'-P energy: -149.900 bonds (distance) P-C4' energy: -146.998 flat angles C4'-P-C4' energy: -172.298 flat angles P-C4'-P energy: -107.440 tors. eta vs tors. theta energy: -187.363 Dist. restrs. and SS energy: -176.400 (S_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: -2509.197481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.197481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.797481 (E_RNA) where: Base-Base interactions energy: -1614.262 where: short stacking energy: -701.017 Base-Backbone interact. energy: -4.533 local terms energy: -714.001792 where: bonds (distance) C4'-P energy: -133.491 bonds (distance) P-C4' energy: -147.595 flat angles C4'-P-C4' energy: -160.874 flat angles P-C4'-P energy: -95.080 tors. eta vs tors. theta energy: -176.962 Dist. restrs. and SS energy: -176.400 (S_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: 301 Temperature: 1.250000 Total energy: -2243.394327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.394327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.394327 (E_RNA) where: Base-Base interactions energy: -1406.588 where: short stacking energy: -593.358 Base-Backbone interact. energy: -2.951 local terms energy: -653.854884 where: bonds (distance) C4'-P energy: -121.985 bonds (distance) P-C4' energy: -148.105 flat angles C4'-P-C4' energy: -139.230 flat angles P-C4'-P energy: -97.190 tors. eta vs tors. theta energy: -147.345 Dist. restrs. and SS energy: -180.000 (S_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: 301 Temperature: 1.300000 Total energy: -1817.148498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.148498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.548498 (E_RNA) where: Base-Base interactions energy: -1055.465 where: short stacking energy: -461.666 Base-Backbone interact. energy: -0.999 local terms energy: -586.084583 where: bonds (distance) C4'-P energy: -120.370 bonds (distance) P-C4' energy: -126.500 flat angles C4'-P-C4' energy: -146.577 flat angles P-C4'-P energy: -104.059 tors. eta vs tors. theta energy: -88.579 Dist. restrs. and SS energy: -174.600 (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: 301 Temperature: 1.350000 Total energy: -1424.973421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1424.973421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1243.173421 (E_RNA) where: Base-Base interactions energy: -759.250 where: short stacking energy: -368.916 Base-Backbone interact. energy: 5.859 local terms energy: -489.783021 where: bonds (distance) C4'-P energy: -103.647 bonds (distance) P-C4' energy: -141.564 flat angles C4'-P-C4' energy: -137.274 flat angles P-C4'-P energy: -73.619 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -3288.180741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3288.180741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3100.980741 (E_RNA) where: Base-Base interactions energy: -2147.950 where: short stacking energy: -902.424 Base-Backbone interact. energy: -3.705 local terms energy: -949.325616 where: bonds (distance) C4'-P energy: -156.967 bonds (distance) P-C4' energy: -188.757 flat angles C4'-P-C4' energy: -198.676 flat angles P-C4'-P energy: -141.168 tors. eta vs tors. theta energy: -263.757 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -3154.926949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.926949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.326949 (E_RNA) where: Base-Base interactions energy: -2078.459 where: short stacking energy: -895.500 Base-Backbone interact. energy: 0.962 local terms energy: -902.829497 where: bonds (distance) C4'-P energy: -158.937 bonds (distance) P-C4' energy: -162.716 flat angles C4'-P-C4' energy: -194.985 flat angles P-C4'-P energy: -128.806 tors. eta vs tors. theta energy: -257.386 Dist. restrs. and SS energy: -174.600 (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: 302 Temperature: 1.000000 Total energy: -2959.543308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.543308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.143308 (E_RNA) where: Base-Base interactions energy: -1928.214 where: short stacking energy: -840.973 Base-Backbone interact. energy: -1.423 local terms energy: -853.506483 where: bonds (distance) C4'-P energy: -154.982 bonds (distance) P-C4' energy: -161.303 flat angles C4'-P-C4' energy: -180.486 flat angles P-C4'-P energy: -121.319 tors. eta vs tors. theta energy: -235.417 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2929.532772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.532772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2749.532772 (E_RNA) where: Base-Base interactions energy: -1946.856 where: short stacking energy: -847.929 Base-Backbone interact. energy: -3.721 local terms energy: -798.955267 where: bonds (distance) C4'-P energy: -122.099 bonds (distance) P-C4' energy: -153.347 flat angles C4'-P-C4' energy: -175.700 flat angles P-C4'-P energy: -112.325 tors. eta vs tors. theta energy: -235.485 Dist. restrs. and SS energy: -180.000 (S_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: 302 Temperature: 1.100000 Total energy: -2790.528292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.528292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.528292 (E_RNA) where: Base-Base interactions energy: -1841.723 where: short stacking energy: -776.433 Base-Backbone interact. energy: -2.191 local terms energy: -784.614208 where: bonds (distance) C4'-P energy: -148.027 bonds (distance) P-C4' energy: -136.229 flat angles C4'-P-C4' energy: -173.815 flat angles P-C4'-P energy: -108.552 tors. eta vs tors. theta energy: -217.991 Dist. restrs. and SS energy: -162.000 (S_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: 302 Temperature: 1.150000 Total energy: -2638.374508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.374508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.374508 (E_RNA) where: Base-Base interactions energy: -1715.459 where: short stacking energy: -733.969 Base-Backbone interact. energy: -3.553 local terms energy: -739.362034 where: bonds (distance) C4'-P energy: -135.610 bonds (distance) P-C4' energy: -132.326 flat angles C4'-P-C4' energy: -174.563 flat angles P-C4'-P energy: -112.173 tors. eta vs tors. theta energy: -184.691 Dist. restrs. and SS energy: -180.000 (S_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: 302 Temperature: 1.200000 Total energy: -2517.933386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2517.933386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.533386 (E_RNA) where: Base-Base interactions energy: -1622.567 where: short stacking energy: -701.253 Base-Backbone interact. energy: -4.905 local terms energy: -705.061983 where: bonds (distance) C4'-P energy: -139.148 bonds (distance) P-C4' energy: -128.279 flat angles C4'-P-C4' energy: -164.052 flat angles P-C4'-P energy: -97.786 tors. eta vs tors. theta energy: -175.797 Dist. restrs. and SS energy: -185.400 (S_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: 302 Temperature: 1.250000 Total energy: -2198.956647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.956647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.756647 (E_RNA) where: Base-Base interactions energy: -1385.851 where: short stacking energy: -599.857 Base-Backbone interact. energy: -1.500 local terms energy: -624.405408 where: bonds (distance) C4'-P energy: -115.820 bonds (distance) P-C4' energy: -146.088 flat angles C4'-P-C4' energy: -142.621 flat angles P-C4'-P energy: -80.633 tors. eta vs tors. theta energy: -139.244 Dist. restrs. and SS energy: -187.200 (S_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: 302 Temperature: 1.300000 Total energy: -1904.178104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.178104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.778104 (E_RNA) where: Base-Base interactions energy: -1170.499 where: short stacking energy: -500.275 Base-Backbone interact. energy: 4.049 local terms energy: -552.328308 where: bonds (distance) C4'-P energy: -109.441 bonds (distance) P-C4' energy: -134.778 flat angles C4'-P-C4' energy: -139.395 flat angles P-C4'-P energy: -77.362 tors. eta vs tors. theta energy: -91.352 Dist. restrs. and SS energy: -185.400 (S_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: 302 Temperature: 1.350000 Total energy: -1440.948563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.948563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1255.548563 (E_RNA) where: Base-Base interactions energy: -749.414 where: short stacking energy: -347.273 Base-Backbone interact. energy: -3.703 local terms energy: -502.431596 where: bonds (distance) C4'-P energy: -128.088 bonds (distance) P-C4' energy: -130.423 flat angles C4'-P-C4' energy: -113.369 flat angles P-C4'-P energy: -87.986 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -3312.657112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.657112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3127.257112 (E_RNA) where: Base-Base interactions energy: -2182.214 where: short stacking energy: -942.152 Base-Backbone interact. energy: -7.273 local terms energy: -937.769974 where: bonds (distance) C4'-P energy: -157.150 bonds (distance) P-C4' energy: -181.761 flat angles C4'-P-C4' energy: -188.921 flat angles P-C4'-P energy: -134.268 tors. eta vs tors. theta energy: -275.670 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -3153.262668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.262668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.662668 (E_RNA) where: Base-Base interactions energy: -2080.003 where: short stacking energy: -875.727 Base-Backbone interact. energy: -2.850 local terms energy: -895.809516 where: bonds (distance) C4'-P energy: -154.350 bonds (distance) P-C4' energy: -171.542 flat angles C4'-P-C4' energy: -190.386 flat angles P-C4'-P energy: -131.854 tors. eta vs tors. theta energy: -247.678 Dist. restrs. and SS energy: -174.600 (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: 303 Temperature: 1.000000 Total energy: -2955.058686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.058686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.058686 (E_RNA) where: Base-Base interactions energy: -1946.593 where: short stacking energy: -853.414 Base-Backbone interact. energy: -5.916 local terms energy: -831.550061 where: bonds (distance) C4'-P energy: -150.993 bonds (distance) P-C4' energy: -147.232 flat angles C4'-P-C4' energy: -190.365 flat angles P-C4'-P energy: -112.974 tors. eta vs tors. theta energy: -229.987 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2928.757802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.757802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.357802 (E_RNA) where: Base-Base interactions energy: -1969.085 where: short stacking energy: -825.991 Base-Backbone interact. energy: 0.345 local terms energy: -783.617962 where: bonds (distance) C4'-P energy: -150.170 bonds (distance) P-C4' energy: -150.259 flat angles C4'-P-C4' energy: -161.978 flat angles P-C4'-P energy: -96.814 tors. eta vs tors. theta energy: -224.398 Dist. restrs. and SS energy: -176.400 (S_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: 303 Temperature: 1.100000 Total energy: -2802.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.774399 (E_RNA) where: Base-Base interactions energy: -1856.478 where: short stacking energy: -775.873 Base-Backbone interact. energy: 0.485 local terms energy: -784.781415 where: bonds (distance) C4'-P energy: -138.895 bonds (distance) P-C4' energy: -163.380 flat angles C4'-P-C4' energy: -163.525 flat angles P-C4'-P energy: -110.793 tors. eta vs tors. theta energy: -208.188 Dist. restrs. and SS energy: -162.000 (S_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: 303 Temperature: 1.150000 Total energy: -2607.345059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.345059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.345059 (E_RNA) where: Base-Base interactions energy: -1686.458 where: short stacking energy: -743.034 Base-Backbone interact. energy: -1.103 local terms energy: -739.784449 where: bonds (distance) C4'-P energy: -124.839 bonds (distance) P-C4' energy: -148.836 flat angles C4'-P-C4' energy: -161.996 flat angles P-C4'-P energy: -101.942 tors. eta vs tors. theta energy: -202.172 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2390.250072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.250072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.850072 (E_RNA) where: Base-Base interactions energy: -1544.096 where: short stacking energy: -675.736 Base-Backbone interact. energy: -0.835 local terms energy: -659.918367 where: bonds (distance) C4'-P energy: -134.412 bonds (distance) P-C4' energy: -133.200 flat angles C4'-P-C4' energy: -146.044 flat angles P-C4'-P energy: -91.551 tors. eta vs tors. theta energy: -154.712 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2195.817671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.817671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.217671 (E_RNA) where: Base-Base interactions energy: -1360.020 where: short stacking energy: -585.859 Base-Backbone interact. energy: -2.421 local terms energy: -649.776825 where: bonds (distance) C4'-P energy: -130.993 bonds (distance) P-C4' energy: -145.480 flat angles C4'-P-C4' energy: -152.605 flat angles P-C4'-P energy: -92.816 tors. eta vs tors. theta energy: -127.883 Dist. restrs. and SS energy: -183.600 (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: 303 Temperature: 1.300000 Total energy: -1935.335893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.335893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.735893 (E_RNA) where: Base-Base interactions energy: -1162.042 where: short stacking energy: -492.278 Base-Backbone interact. energy: 0.194 local terms energy: -589.887888 where: bonds (distance) C4'-P energy: -127.905 bonds (distance) P-C4' energy: -143.319 flat angles C4'-P-C4' energy: -147.405 flat angles P-C4'-P energy: -76.897 tors. eta vs tors. theta energy: -94.362 Dist. restrs. and SS energy: -183.600 (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: 303 Temperature: 1.350000 Total energy: -1434.900953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.900953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.300953 (E_RNA) where: Base-Base interactions energy: -735.886 where: short stacking energy: -350.126 Base-Backbone interact. energy: 1.841 local terms energy: -526.255574 where: bonds (distance) C4'-P energy: -131.896 bonds (distance) P-C4' energy: -122.872 flat angles C4'-P-C4' energy: -143.231 flat angles P-C4'-P energy: -73.375 tors. eta vs tors. theta energy: -54.881 Dist. restrs. and SS energy: -174.600 (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: 304 Temperature: 0.900000 Total energy: -3353.478382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3353.478382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.078382 (E_RNA) where: Base-Base interactions energy: -2239.081 where: short stacking energy: -942.771 Base-Backbone interact. energy: -1.458 local terms energy: -927.538896 where: bonds (distance) C4'-P energy: -160.103 bonds (distance) P-C4' energy: -166.010 flat angles C4'-P-C4' energy: -193.455 flat angles P-C4'-P energy: -129.182 tors. eta vs tors. theta energy: -278.789 Dist. restrs. and SS energy: -185.400 (S_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: 304 Temperature: 0.950000 Total energy: -3130.075409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.075409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2955.475409 (E_RNA) where: Base-Base interactions energy: -2041.936 where: short stacking energy: -897.491 Base-Backbone interact. energy: -3.142 local terms energy: -910.397667 where: bonds (distance) C4'-P energy: -160.309 bonds (distance) P-C4' energy: -165.358 flat angles C4'-P-C4' energy: -185.798 flat angles P-C4'-P energy: -131.030 tors. eta vs tors. theta energy: -267.903 Dist. restrs. and SS energy: -174.600 (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: 304 Temperature: 1.000000 Total energy: -3029.930056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3029.930056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2851.730056 (E_RNA) where: Base-Base interactions energy: -2011.320 where: short stacking energy: -844.469 Base-Backbone interact. energy: -1.586 local terms energy: -838.824436 where: bonds (distance) C4'-P energy: -136.007 bonds (distance) P-C4' energy: -159.368 flat angles C4'-P-C4' energy: -190.669 flat angles P-C4'-P energy: -124.995 tors. eta vs tors. theta energy: -227.785 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2891.085591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2891.085591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.685591 (E_RNA) where: Base-Base interactions energy: -1912.290 where: short stacking energy: -807.236 Base-Backbone interact. energy: -0.206 local terms energy: -811.189364 where: bonds (distance) C4'-P energy: -156.045 bonds (distance) P-C4' energy: -156.976 flat angles C4'-P-C4' energy: -178.670 flat angles P-C4'-P energy: -109.520 tors. eta vs tors. theta energy: -209.979 Dist. restrs. and SS energy: -167.400 (S_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: 304 Temperature: 1.100000 Total energy: -2756.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2756.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.495647 (E_RNA) where: Base-Base interactions energy: -1803.234 where: short stacking energy: -752.165 Base-Backbone interact. energy: -0.022 local terms energy: -795.239839 where: bonds (distance) C4'-P energy: -154.098 bonds (distance) P-C4' energy: -144.556 flat angles C4'-P-C4' energy: -174.607 flat angles P-C4'-P energy: -112.207 tors. eta vs tors. theta energy: -209.773 Dist. restrs. and SS energy: -158.400 (S_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: 304 Temperature: 1.150000 Total energy: -2578.164876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.164876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.764876 (E_RNA) where: Base-Base interactions energy: -1647.790 where: short stacking energy: -711.937 Base-Backbone interact. energy: -4.162 local terms energy: -749.813225 where: bonds (distance) C4'-P energy: -141.539 bonds (distance) P-C4' energy: -142.201 flat angles C4'-P-C4' energy: -177.445 flat angles P-C4'-P energy: -103.413 tors. eta vs tors. theta energy: -185.216 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2387.164336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.164336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.564336 (E_RNA) where: Base-Base interactions energy: -1517.402 where: short stacking energy: -657.141 Base-Backbone interact. energy: -0.145 local terms energy: -686.017349 where: bonds (distance) C4'-P energy: -116.014 bonds (distance) P-C4' energy: -134.113 flat angles C4'-P-C4' energy: -168.061 flat angles P-C4'-P energy: -98.781 tors. eta vs tors. theta energy: -169.048 Dist. restrs. and SS energy: -183.600 (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: 304 Temperature: 1.250000 Total energy: -2302.205279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.205279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.005279 (E_RNA) where: Base-Base interactions energy: -1445.306 where: short stacking energy: -647.250 Base-Backbone interact. energy: -2.924 local terms energy: -675.775367 where: bonds (distance) C4'-P energy: -145.782 bonds (distance) P-C4' energy: -131.758 flat angles C4'-P-C4' energy: -149.690 flat angles P-C4'-P energy: -100.232 tors. eta vs tors. theta energy: -148.312 Dist. restrs. and SS energy: -178.200 (S_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: 304 Temperature: 1.300000 Total energy: -1843.095875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.095875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.295875 (E_RNA) where: Base-Base interactions energy: -1075.199 where: short stacking energy: -483.328 Base-Backbone interact. energy: -0.419 local terms energy: -585.678026 where: bonds (distance) C4'-P energy: -149.730 bonds (distance) P-C4' energy: -132.402 flat angles C4'-P-C4' energy: -140.325 flat angles P-C4'-P energy: -81.761 tors. eta vs tors. theta energy: -81.459 Dist. restrs. and SS energy: -181.800 (S_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: 304 Temperature: 1.350000 Total energy: -1425.856402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1425.856402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.056402 (E_RNA) where: Base-Base interactions energy: -757.727 where: short stacking energy: -357.155 Base-Backbone interact. energy: 5.920 local terms energy: -492.249532 where: bonds (distance) C4'-P energy: -117.224 bonds (distance) P-C4' energy: -121.407 flat angles C4'-P-C4' energy: -121.727 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. 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: -3322.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.503255 (E_RNA) where: Base-Base interactions energy: -2193.132 where: short stacking energy: -927.541 Base-Backbone interact. energy: -3.488 local terms energy: -938.883463 where: bonds (distance) C4'-P energy: -161.044 bonds (distance) P-C4' energy: -173.096 flat angles C4'-P-C4' energy: -198.402 flat angles P-C4'-P energy: -127.684 tors. eta vs tors. theta energy: -278.658 Dist. restrs. and SS energy: -187.200 (S_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: 305 Temperature: 0.950000 Total energy: -3134.257357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.257357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.457357 (E_RNA) where: Base-Base interactions energy: -2056.367 where: short stacking energy: -877.450 Base-Backbone interact. energy: 5.606 local terms energy: -910.695784 where: bonds (distance) C4'-P energy: -165.698 bonds (distance) P-C4' energy: -157.251 flat angles C4'-P-C4' energy: -196.158 flat angles P-C4'-P energy: -133.453 tors. eta vs tors. theta energy: -258.136 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -3062.578616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.578616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2882.578616 (E_RNA) where: Base-Base interactions energy: -2016.781 where: short stacking energy: -847.964 Base-Backbone interact. energy: -3.604 local terms energy: -862.193547 where: bonds (distance) C4'-P energy: -170.416 bonds (distance) P-C4' energy: -178.019 flat angles C4'-P-C4' energy: -179.846 flat angles P-C4'-P energy: -104.216 tors. eta vs tors. theta energy: -229.697 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2883.701062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.701062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.301062 (E_RNA) where: Base-Base interactions energy: -1909.363 where: short stacking energy: -817.038 Base-Backbone interact. energy: -6.614 local terms energy: -791.323595 where: bonds (distance) C4'-P energy: -128.903 bonds (distance) P-C4' energy: -125.516 flat angles C4'-P-C4' energy: -182.812 flat angles P-C4'-P energy: -129.258 tors. eta vs tors. theta energy: -224.835 Dist. restrs. and SS energy: -176.400 (S_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: 305 Temperature: 1.100000 Total energy: -2739.828982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.828982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.228982 (E_RNA) where: Base-Base interactions energy: -1820.735 where: short stacking energy: -778.586 Base-Backbone interact. energy: -6.346 local terms energy: -747.148881 where: bonds (distance) C4'-P energy: -138.130 bonds (distance) P-C4' energy: -151.303 flat angles C4'-P-C4' energy: -158.768 flat angles P-C4'-P energy: -102.483 tors. eta vs tors. theta energy: -196.464 Dist. restrs. and SS energy: -165.600 (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: 305 Temperature: 1.150000 Total energy: -2608.002410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.002410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.802410 (E_RNA) where: Base-Base interactions energy: -1686.958 where: short stacking energy: -724.584 Base-Backbone interact. energy: -2.205 local terms energy: -740.639671 where: bonds (distance) C4'-P energy: -116.317 bonds (distance) P-C4' energy: -162.132 flat angles C4'-P-C4' energy: -173.172 flat angles P-C4'-P energy: -102.923 tors. eta vs tors. theta energy: -186.096 Dist. restrs. and SS energy: -178.200 (S_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: 305 Temperature: 1.200000 Total energy: -2457.267996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.267996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.867996 (E_RNA) where: Base-Base interactions energy: -1589.118 where: short stacking energy: -654.590 Base-Backbone interact. energy: -2.229 local terms energy: -689.521116 where: bonds (distance) C4'-P energy: -109.955 bonds (distance) P-C4' energy: -138.728 flat angles C4'-P-C4' energy: -179.193 flat angles P-C4'-P energy: -104.137 tors. eta vs tors. theta energy: -157.508 Dist. restrs. and SS energy: -176.400 (S_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: -2351.462981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.462981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.262981 (E_RNA) where: Base-Base interactions energy: -1459.044 where: short stacking energy: -608.535 Base-Backbone interact. energy: -4.154 local terms energy: -710.065134 where: bonds (distance) C4'-P energy: -146.569 bonds (distance) P-C4' energy: -153.288 flat angles C4'-P-C4' energy: -155.822 flat angles P-C4'-P energy: -100.936 tors. eta vs tors. theta energy: -153.450 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1865.222111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.222111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.422111 (E_RNA) where: Base-Base interactions energy: -1079.625 where: short stacking energy: -460.406 Base-Backbone interact. energy: 2.989 local terms energy: -606.785392 where: bonds (distance) C4'-P energy: -140.701 bonds (distance) P-C4' energy: -135.475 flat angles C4'-P-C4' energy: -136.550 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -114.077 Dist. restrs. and SS energy: -181.800 (S_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: 305 Temperature: 1.350000 Total energy: -1473.607441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.607441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1288.207441 (E_RNA) where: Base-Base interactions energy: -772.598 where: short stacking energy: -357.514 Base-Backbone interact. energy: 1.338 local terms energy: -516.946670 where: bonds (distance) C4'-P energy: -131.904 bonds (distance) P-C4' energy: -114.662 flat angles C4'-P-C4' energy: -142.476 flat angles P-C4'-P energy: -83.250 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -3336.926295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3336.926295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.926295 (E_RNA) where: Base-Base interactions energy: -2213.802 where: short stacking energy: -943.991 Base-Backbone interact. energy: -2.863 local terms energy: -940.260542 where: bonds (distance) C4'-P energy: -166.695 bonds (distance) P-C4' energy: -181.047 flat angles C4'-P-C4' energy: -189.335 flat angles P-C4'-P energy: -132.460 tors. eta vs tors. theta energy: -270.723 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -3144.336094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.336094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.736094 (E_RNA) where: Base-Base interactions energy: -2090.599 where: short stacking energy: -877.544 Base-Backbone interact. energy: -4.746 local terms energy: -874.391138 where: bonds (distance) C4'-P energy: -148.565 bonds (distance) P-C4' energy: -143.963 flat angles C4'-P-C4' energy: -193.224 flat angles P-C4'-P energy: -133.480 tors. eta vs tors. theta energy: -255.160 Dist. restrs. and SS energy: -174.600 (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: 306 Temperature: 1.000000 Total energy: -3055.384492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.984492 (E_RNA) where: Base-Base interactions energy: -2028.516 where: short stacking energy: -837.650 Base-Backbone interact. energy: -0.350 local terms energy: -850.118811 where: bonds (distance) C4'-P energy: -152.667 bonds (distance) P-C4' energy: -163.619 flat angles C4'-P-C4' energy: -175.009 flat angles P-C4'-P energy: -122.826 tors. eta vs tors. theta energy: -235.998 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2911.786006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.786006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.386006 (E_RNA) where: Base-Base interactions energy: -1898.342 where: short stacking energy: -808.202 Base-Backbone interact. energy: -2.879 local terms energy: -834.164994 where: bonds (distance) C4'-P energy: -147.149 bonds (distance) P-C4' energy: -168.386 flat angles C4'-P-C4' energy: -174.174 flat angles P-C4'-P energy: -105.723 tors. eta vs tors. theta energy: -238.733 Dist. restrs. and SS energy: -176.400 (S_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: 306 Temperature: 1.100000 Total energy: -2769.671654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.671654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.871654 (E_RNA) where: Base-Base interactions energy: -1832.046 where: short stacking energy: -792.386 Base-Backbone interact. energy: 1.130 local terms energy: -774.955781 where: bonds (distance) C4'-P energy: -146.685 bonds (distance) P-C4' energy: -139.066 flat angles C4'-P-C4' energy: -168.891 flat angles P-C4'-P energy: -101.026 tors. eta vs tors. theta energy: -219.287 Dist. restrs. and SS energy: -163.800 (S_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: -2640.364479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.364479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.964479 (E_RNA) where: Base-Base interactions energy: -1698.052 where: short stacking energy: -717.992 Base-Backbone interact. energy: -2.060 local terms energy: -763.852415 where: bonds (distance) C4'-P energy: -139.947 bonds (distance) P-C4' energy: -154.341 flat angles C4'-P-C4' energy: -173.221 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -200.943 Dist. restrs. and SS energy: -176.400 (S_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: 306 Temperature: 1.200000 Total energy: -2452.348794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.348794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.948794 (E_RNA) where: Base-Base interactions energy: -1558.072 where: short stacking energy: -657.549 Base-Backbone interact. energy: 1.102 local terms energy: -709.978832 where: bonds (distance) C4'-P energy: -124.528 bonds (distance) P-C4' energy: -152.426 flat angles C4'-P-C4' energy: -157.431 flat angles P-C4'-P energy: -108.196 tors. eta vs tors. theta energy: -167.397 Dist. restrs. and SS energy: -185.400 (S_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: -2248.110036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.110036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.710036 (E_RNA) where: Base-Base interactions energy: -1401.574 where: short stacking energy: -596.182 Base-Backbone interact. energy: 2.565 local terms energy: -663.701516 where: bonds (distance) C4'-P energy: -125.209 bonds (distance) P-C4' energy: -157.636 flat angles C4'-P-C4' energy: -155.441 flat angles P-C4'-P energy: -77.699 tors. eta vs tors. theta energy: -147.716 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1862.025897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.025897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.625897 (E_RNA) where: Base-Base interactions energy: -1098.770 where: short stacking energy: -500.974 Base-Backbone interact. energy: -1.400 local terms energy: -576.455233 where: bonds (distance) C4'-P energy: -127.183 bonds (distance) P-C4' energy: -121.390 flat angles C4'-P-C4' energy: -147.147 flat angles P-C4'-P energy: -86.728 tors. eta vs tors. theta energy: -94.007 Dist. restrs. and SS energy: -185.400 (S_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: 306 Temperature: 1.350000 Total energy: -1465.920130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1465.920130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.520130 (E_RNA) where: Base-Base interactions energy: -815.747 where: short stacking energy: -379.522 Base-Backbone interact. energy: 0.629 local terms energy: -474.402069 where: bonds (distance) C4'-P energy: -132.596 bonds (distance) P-C4' energy: -127.821 flat angles C4'-P-C4' energy: -120.505 flat angles P-C4'-P energy: -64.929 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -3305.357361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3305.357361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.957361 (E_RNA) where: Base-Base interactions energy: -2177.272 where: short stacking energy: -918.877 Base-Backbone interact. energy: -3.359 local terms energy: -939.326971 where: bonds (distance) C4'-P energy: -157.142 bonds (distance) P-C4' energy: -179.598 flat angles C4'-P-C4' energy: -188.942 flat angles P-C4'-P energy: -135.422 tors. eta vs tors. theta energy: -278.223 Dist. restrs. and SS energy: -185.400 (S_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: 307 Temperature: 0.950000 Total energy: -3180.481308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.481308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.281308 (E_RNA) where: Base-Base interactions energy: -2109.357 where: short stacking energy: -904.757 Base-Backbone interact. energy: -0.321 local terms energy: -892.603669 where: bonds (distance) C4'-P energy: -150.897 bonds (distance) P-C4' energy: -159.584 flat angles C4'-P-C4' energy: -183.671 flat angles P-C4'-P energy: -132.804 tors. eta vs tors. theta energy: -265.648 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -3086.372057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3086.372057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.172057 (E_RNA) where: Base-Base interactions energy: -2054.568 where: short stacking energy: -842.533 Base-Backbone interact. energy: 1.694 local terms energy: -855.297362 where: bonds (distance) C4'-P energy: -163.752 bonds (distance) P-C4' energy: -151.796 flat angles C4'-P-C4' energy: -186.373 flat angles P-C4'-P energy: -113.220 tors. eta vs tors. theta energy: -240.157 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2916.340649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2916.340649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.740649 (E_RNA) where: Base-Base interactions energy: -1902.177 where: short stacking energy: -818.641 Base-Backbone interact. energy: -3.983 local terms energy: -835.580914 where: bonds (distance) C4'-P energy: -157.945 bonds (distance) P-C4' energy: -149.114 flat angles C4'-P-C4' energy: -185.163 flat angles P-C4'-P energy: -114.797 tors. eta vs tors. theta energy: -228.562 Dist. restrs. and SS energy: -174.600 (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: 307 Temperature: 1.100000 Total energy: -2727.058254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.058254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.058254 (E_RNA) where: Base-Base interactions energy: -1809.166 where: short stacking energy: -759.965 Base-Backbone interact. energy: -4.442 local terms energy: -751.450068 where: bonds (distance) C4'-P energy: -133.954 bonds (distance) P-C4' energy: -137.176 flat angles C4'-P-C4' energy: -149.734 flat angles P-C4'-P energy: -127.765 tors. eta vs tors. theta energy: -202.820 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2739.184685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.184685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.784685 (E_RNA) where: Base-Base interactions energy: -1733.336 where: short stacking energy: -741.747 Base-Backbone interact. energy: -3.711 local terms energy: -825.737997 where: bonds (distance) C4'-P energy: -155.554 bonds (distance) P-C4' energy: -153.266 flat angles C4'-P-C4' energy: -166.219 flat angles P-C4'-P energy: -127.434 tors. eta vs tors. theta energy: -223.266 Dist. restrs. and SS energy: -176.400 (S_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: 307 Temperature: 1.200000 Total energy: -2367.653270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.653270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.253270 (E_RNA) where: Base-Base interactions energy: -1497.086 where: short stacking energy: -631.944 Base-Backbone interact. energy: -1.402 local terms energy: -683.764732 where: bonds (distance) C4'-P energy: -136.763 bonds (distance) P-C4' energy: -150.211 flat angles C4'-P-C4' energy: -150.986 flat angles P-C4'-P energy: -81.924 tors. eta vs tors. theta energy: -163.880 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2260.434311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.434311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.834311 (E_RNA) where: Base-Base interactions energy: -1424.414 where: short stacking energy: -601.677 Base-Backbone interact. energy: -3.937 local terms energy: -648.482879 where: bonds (distance) C4'-P energy: -130.469 bonds (distance) P-C4' energy: -152.216 flat angles C4'-P-C4' energy: -147.646 flat angles P-C4'-P energy: -83.250 tors. eta vs tors. theta energy: -134.901 Dist. restrs. and SS energy: -183.600 (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: 307 Temperature: 1.300000 Total energy: -1882.878819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.878819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.278819 (E_RNA) where: Base-Base interactions energy: -1145.340 where: short stacking energy: -497.178 Base-Backbone interact. energy: 7.238 local terms energy: -561.176217 where: bonds (distance) C4'-P energy: -125.098 bonds (distance) P-C4' energy: -144.781 flat angles C4'-P-C4' energy: -133.029 flat angles P-C4'-P energy: -75.956 tors. eta vs tors. theta energy: -82.312 Dist. restrs. and SS energy: -183.600 (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: 307 Temperature: 1.350000 Total energy: -1469.280034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.280034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1282.080034 (E_RNA) where: Base-Base interactions energy: -773.311 where: short stacking energy: -382.168 Base-Backbone interact. energy: 0.241 local terms energy: -509.009670 where: bonds (distance) C4'-P energy: -138.105 bonds (distance) P-C4' energy: -130.990 flat angles C4'-P-C4' energy: -131.304 flat angles P-C4'-P energy: -59.761 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -3312.085543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.085543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.885543 (E_RNA) where: Base-Base interactions energy: -2195.513 where: short stacking energy: -939.543 Base-Backbone interact. energy: -2.541 local terms energy: -926.831860 where: bonds (distance) C4'-P energy: -170.059 bonds (distance) P-C4' energy: -162.223 flat angles C4'-P-C4' energy: -190.245 flat angles P-C4'-P energy: -133.065 tors. eta vs tors. theta energy: -271.241 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -3192.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.851751 (E_RNA) where: Base-Base interactions energy: -2101.552 where: short stacking energy: -911.134 Base-Backbone interact. energy: -1.617 local terms energy: -912.683247 where: bonds (distance) C4'-P energy: -163.644 bonds (distance) P-C4' energy: -154.947 flat angles C4'-P-C4' energy: -193.305 flat angles P-C4'-P energy: -137.930 tors. eta vs tors. theta energy: -262.857 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2992.109438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.109438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.109438 (E_RNA) where: Base-Base interactions energy: -1977.843 where: short stacking energy: -846.583 Base-Backbone interact. energy: -2.438 local terms energy: -831.828751 where: bonds (distance) C4'-P energy: -157.172 bonds (distance) P-C4' energy: -143.623 flat angles C4'-P-C4' energy: -175.953 flat angles P-C4'-P energy: -125.104 tors. eta vs tors. theta energy: -229.977 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2903.590911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2903.590911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.390911 (E_RNA) where: Base-Base interactions energy: -1908.126 where: short stacking energy: -805.664 Base-Backbone interact. energy: -2.003 local terms energy: -815.262509 where: bonds (distance) C4'-P energy: -142.285 bonds (distance) P-C4' energy: -154.914 flat angles C4'-P-C4' energy: -176.902 flat angles P-C4'-P energy: -121.754 tors. eta vs tors. theta energy: -219.407 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2751.745631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.745631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.945631 (E_RNA) where: Base-Base interactions energy: -1815.742 where: short stacking energy: -758.299 Base-Backbone interact. energy: -1.247 local terms energy: -770.956313 where: bonds (distance) C4'-P energy: -146.262 bonds (distance) P-C4' energy: -156.534 flat angles C4'-P-C4' energy: -160.836 flat angles P-C4'-P energy: -111.064 tors. eta vs tors. theta energy: -196.261 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2746.974761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.974761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.174761 (E_RNA) where: Base-Base interactions energy: -1784.200 where: short stacking energy: -723.061 Base-Backbone interact. energy: 1.051 local terms energy: -791.025617 where: bonds (distance) C4'-P energy: -148.995 bonds (distance) P-C4' energy: -151.174 flat angles C4'-P-C4' energy: -178.433 flat angles P-C4'-P energy: -119.142 tors. eta vs tors. theta energy: -193.282 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2386.571414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.571414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.771414 (E_RNA) where: Base-Base interactions energy: -1497.570 where: short stacking energy: -632.524 Base-Backbone interact. energy: -5.144 local terms energy: -702.057978 where: bonds (distance) C4'-P energy: -145.176 bonds (distance) P-C4' energy: -129.275 flat angles C4'-P-C4' energy: -158.313 flat angles P-C4'-P energy: -114.268 tors. eta vs tors. theta energy: -155.025 Dist. restrs. and SS energy: -181.800 (S_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: 308 Temperature: 1.250000 Total energy: -2299.325307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.325307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.725307 (E_RNA) where: Base-Base interactions energy: -1433.558 where: short stacking energy: -593.765 Base-Backbone interact. energy: 6.639 local terms energy: -688.806534 where: bonds (distance) C4'-P energy: -141.709 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -144.183 flat angles P-C4'-P energy: -110.913 tors. eta vs tors. theta energy: -147.599 Dist. restrs. and SS energy: -183.600 (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: 308 Temperature: 1.300000 Total energy: -1896.354693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.354693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.354693 (E_RNA) where: Base-Base interactions energy: -1089.743 where: short stacking energy: -485.858 Base-Backbone interact. energy: -3.633 local terms energy: -622.978010 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -155.551 flat angles C4'-P-C4' energy: -142.635 flat angles P-C4'-P energy: -96.771 tors. eta vs tors. theta energy: -88.700 Dist. restrs. and SS energy: -180.000 (S_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: 308 Temperature: 1.350000 Total energy: -1455.920586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1455.920586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.120586 (E_RNA) where: Base-Base interactions energy: -800.461 where: short stacking energy: -376.464 Base-Backbone interact. energy: 0.694 local terms energy: -474.354298 where: bonds (distance) C4'-P energy: -118.790 bonds (distance) P-C4' energy: -148.204 flat angles C4'-P-C4' energy: -120.087 flat angles P-C4'-P energy: -60.784 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -3291.498174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3291.498174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.098174 (E_RNA) where: Base-Base interactions energy: -2197.558 where: short stacking energy: -940.583 Base-Backbone interact. energy: -1.148 local terms energy: -907.391514 where: bonds (distance) C4'-P energy: -165.510 bonds (distance) P-C4' energy: -161.203 flat angles C4'-P-C4' energy: -189.954 flat angles P-C4'-P energy: -120.792 tors. eta vs tors. theta energy: -269.932 Dist. restrs. and SS energy: -185.400 (S_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: 309 Temperature: 0.950000 Total energy: -3229.582859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3229.582859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3045.982859 (E_RNA) where: Base-Base interactions energy: -2124.666 where: short stacking energy: -905.431 Base-Backbone interact. energy: -4.161 local terms energy: -917.155531 where: bonds (distance) C4'-P energy: -166.482 bonds (distance) P-C4' energy: -169.535 flat angles C4'-P-C4' energy: -184.936 flat angles P-C4'-P energy: -135.689 tors. eta vs tors. theta energy: -260.514 Dist. restrs. and SS energy: -183.600 (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: 309 Temperature: 1.000000 Total energy: -2996.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2824.013655 (E_RNA) where: Base-Base interactions energy: -1954.810 where: short stacking energy: -839.558 Base-Backbone interact. energy: -1.972 local terms energy: -867.231834 where: bonds (distance) C4'-P energy: -142.309 bonds (distance) P-C4' energy: -166.503 flat angles C4'-P-C4' energy: -196.754 flat angles P-C4'-P energy: -125.651 tors. eta vs tors. theta energy: -236.015 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -2919.511510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.511510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.711510 (E_RNA) where: Base-Base interactions energy: -1931.116 where: short stacking energy: -837.880 Base-Backbone interact. energy: -1.394 local terms energy: -814.201212 where: bonds (distance) C4'-P energy: -139.591 bonds (distance) P-C4' energy: -161.833 flat angles C4'-P-C4' energy: -173.927 flat angles P-C4'-P energy: -111.315 tors. eta vs tors. theta energy: -227.535 Dist. restrs. and SS energy: -172.800 (S_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: 309 Temperature: 1.100000 Total energy: -2758.869729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.869729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.669729 (E_RNA) where: Base-Base interactions energy: -1818.340 where: short stacking energy: -766.078 Base-Backbone interact. energy: -5.825 local terms energy: -774.505260 where: bonds (distance) C4'-P energy: -147.524 bonds (distance) P-C4' energy: -149.217 flat angles C4'-P-C4' energy: -169.314 flat angles P-C4'-P energy: -113.176 tors. eta vs tors. theta energy: -195.273 Dist. restrs. and SS energy: -160.200 (S_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: 309 Temperature: 1.150000 Total energy: -2710.998119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.998119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.198119 (E_RNA) where: Base-Base interactions energy: -1737.706 where: short stacking energy: -771.323 Base-Backbone interact. energy: -0.921 local terms energy: -799.570983 where: bonds (distance) C4'-P energy: -123.193 bonds (distance) P-C4' energy: -156.653 flat angles C4'-P-C4' energy: -180.580 flat angles P-C4'-P energy: -124.104 tors. eta vs tors. theta energy: -215.041 Dist. restrs. and SS energy: -172.800 (S_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: 309 Temperature: 1.200000 Total energy: -2370.968330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.968330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.168330 (E_RNA) where: Base-Base interactions energy: -1492.288 where: short stacking energy: -643.835 Base-Backbone interact. energy: -4.966 local terms energy: -691.913921 where: bonds (distance) C4'-P energy: -131.419 bonds (distance) P-C4' energy: -146.047 flat angles C4'-P-C4' energy: -159.488 flat angles P-C4'-P energy: -93.824 tors. eta vs tors. theta energy: -161.137 Dist. restrs. and SS energy: -181.800 (S_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: -2299.651621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.651621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.051621 (E_RNA) where: Base-Base interactions energy: -1449.609 where: short stacking energy: -644.566 Base-Backbone interact. energy: 0.003 local terms energy: -666.445378 where: bonds (distance) C4'-P energy: -146.379 bonds (distance) P-C4' energy: -138.400 flat angles C4'-P-C4' energy: -138.598 flat angles P-C4'-P energy: -84.070 tors. eta vs tors. theta energy: -158.997 Dist. restrs. and SS energy: -183.600 (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: 309 Temperature: 1.300000 Total energy: -1870.353783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.353783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.553783 (E_RNA) where: Base-Base interactions energy: -1104.731 where: short stacking energy: -471.741 Base-Backbone interact. energy: 4.440 local terms energy: -588.262692 where: bonds (distance) C4'-P energy: -125.580 bonds (distance) P-C4' energy: -157.641 flat angles C4'-P-C4' energy: -133.150 flat angles P-C4'-P energy: -78.964 tors. eta vs tors. theta energy: -92.927 Dist. restrs. and SS energy: -181.800 (S_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: 309 Temperature: 1.350000 Total energy: -1547.876085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.876085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.476085 (E_RNA) where: Base-Base interactions energy: -860.880 where: short stacking energy: -389.522 Base-Backbone interact. energy: 2.189 local terms energy: -503.785908 where: bonds (distance) C4'-P energy: -124.492 bonds (distance) P-C4' energy: -145.059 flat angles C4'-P-C4' energy: -113.541 flat angles P-C4'-P energy: -71.910 tors. eta vs tors. theta energy: -48.784 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -3321.544705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.544705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.344705 (E_RNA) where: Base-Base interactions energy: -2224.980 where: short stacking energy: -941.741 Base-Backbone interact. energy: -4.088 local terms energy: -905.276908 where: bonds (distance) C4'-P energy: -172.097 bonds (distance) P-C4' energy: -158.446 flat angles C4'-P-C4' energy: -179.422 flat angles P-C4'-P energy: -135.846 tors. eta vs tors. theta energy: -259.465 Dist. restrs. and SS energy: -187.200 (S_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: 310 Temperature: 0.950000 Total energy: -3161.403675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.403675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.203675 (E_RNA) where: Base-Base interactions energy: -2096.314 where: short stacking energy: -882.551 Base-Backbone interact. energy: -6.297 local terms energy: -880.592671 where: bonds (distance) C4'-P energy: -145.700 bonds (distance) P-C4' energy: -154.238 flat angles C4'-P-C4' energy: -187.625 flat angles P-C4'-P energy: -134.712 tors. eta vs tors. theta energy: -258.317 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2981.026639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.026639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.226639 (E_RNA) where: Base-Base interactions energy: -1967.890 where: short stacking energy: -832.040 Base-Backbone interact. energy: -2.959 local terms energy: -837.377481 where: bonds (distance) C4'-P energy: -149.221 bonds (distance) P-C4' energy: -156.340 flat angles C4'-P-C4' energy: -177.606 flat angles P-C4'-P energy: -113.755 tors. eta vs tors. theta energy: -240.456 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2893.378141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2893.378141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.178141 (E_RNA) where: Base-Base interactions energy: -1870.697 where: short stacking energy: -795.328 Base-Backbone interact. energy: -1.126 local terms energy: -843.355207 where: bonds (distance) C4'-P energy: -156.999 bonds (distance) P-C4' energy: -156.082 flat angles C4'-P-C4' energy: -187.335 flat angles P-C4'-P energy: -118.834 tors. eta vs tors. theta energy: -224.105 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2763.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.277129 (E_RNA) where: Base-Base interactions energy: -1836.334 where: short stacking energy: -770.371 Base-Backbone interact. energy: -0.981 local terms energy: -761.961901 where: bonds (distance) C4'-P energy: -146.948 bonds (distance) P-C4' energy: -139.194 flat angles C4'-P-C4' energy: -161.496 flat angles P-C4'-P energy: -109.870 tors. eta vs tors. theta energy: -204.453 Dist. restrs. and SS energy: -163.800 (S_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: 310 Temperature: 1.150000 Total energy: -2672.457604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.457604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.257604 (E_RNA) where: Base-Base interactions energy: -1746.191 where: short stacking energy: -734.563 Base-Backbone interact. energy: -0.320 local terms energy: -747.746621 where: bonds (distance) C4'-P energy: -136.236 bonds (distance) P-C4' energy: -136.659 flat angles C4'-P-C4' energy: -157.107 flat angles P-C4'-P energy: -109.519 tors. eta vs tors. theta energy: -208.226 Dist. restrs. and SS energy: -178.200 (S_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: 310 Temperature: 1.200000 Total energy: -2374.298400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.298400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.498400 (E_RNA) where: Base-Base interactions energy: -1482.107 where: short stacking energy: -643.401 Base-Backbone interact. energy: -5.356 local terms energy: -714.035280 where: bonds (distance) C4'-P energy: -165.848 bonds (distance) P-C4' energy: -144.530 flat angles C4'-P-C4' energy: -152.252 flat angles P-C4'-P energy: -91.091 tors. eta vs tors. theta energy: -160.315 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2281.269598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.269598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.669598 (E_RNA) where: Base-Base interactions energy: -1434.517 where: short stacking energy: -612.359 Base-Backbone interact. energy: -4.434 local terms energy: -658.718553 where: bonds (distance) C4'-P energy: -116.180 bonds (distance) P-C4' energy: -149.374 flat angles C4'-P-C4' energy: -150.681 flat angles P-C4'-P energy: -100.955 tors. eta vs tors. theta energy: -141.528 Dist. restrs. and SS energy: -183.600 (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: 310 Temperature: 1.300000 Total energy: -1934.565367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.565367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.165367 (E_RNA) where: Base-Base interactions energy: -1147.516 where: short stacking energy: -507.664 Base-Backbone interact. energy: 0.503 local terms energy: -602.152707 where: bonds (distance) C4'-P energy: -142.672 bonds (distance) P-C4' energy: -142.466 flat angles C4'-P-C4' energy: -146.069 flat angles P-C4'-P energy: -84.426 tors. eta vs tors. theta energy: -86.519 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1478.192547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1478.192547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.392547 (E_RNA) where: Base-Base interactions energy: -783.334 where: short stacking energy: -372.169 Base-Backbone interact. energy: 7.433 local terms energy: -520.491158 where: bonds (distance) C4'-P energy: -148.185 bonds (distance) P-C4' energy: -131.191 flat angles C4'-P-C4' energy: -125.294 flat angles P-C4'-P energy: -69.521 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. 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: -3316.511742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.511742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.111742 (E_RNA) where: Base-Base interactions energy: -2179.371 where: short stacking energy: -924.218 Base-Backbone interact. energy: 0.223 local terms energy: -951.963516 where: bonds (distance) C4'-P energy: -175.754 bonds (distance) P-C4' energy: -157.514 flat angles C4'-P-C4' energy: -194.458 flat angles P-C4'-P energy: -144.106 tors. eta vs tors. theta energy: -280.131 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -3196.542930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.542930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.742930 (E_RNA) where: Base-Base interactions energy: -2124.143 where: short stacking energy: -929.904 Base-Backbone interact. energy: -0.958 local terms energy: -898.642559 where: bonds (distance) C4'-P energy: -142.356 bonds (distance) P-C4' energy: -166.975 flat angles C4'-P-C4' energy: -186.653 flat angles P-C4'-P energy: -136.452 tors. eta vs tors. theta energy: -266.207 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3006.005037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.005037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.805037 (E_RNA) where: Base-Base interactions energy: -1979.517 where: short stacking energy: -852.714 Base-Backbone interact. energy: -4.035 local terms energy: -844.252551 where: bonds (distance) C4'-P energy: -157.718 bonds (distance) P-C4' energy: -152.965 flat angles C4'-P-C4' energy: -173.945 flat angles P-C4'-P energy: -118.571 tors. eta vs tors. theta energy: -241.054 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2919.475846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2919.475846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.475846 (E_RNA) where: Base-Base interactions energy: -1930.464 where: short stacking energy: -834.912 Base-Backbone interact. energy: -4.992 local terms energy: -804.019727 where: bonds (distance) C4'-P energy: -152.668 bonds (distance) P-C4' energy: -126.120 flat angles C4'-P-C4' energy: -176.550 flat angles P-C4'-P energy: -111.698 tors. eta vs tors. theta energy: -236.983 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2735.814791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.814791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.614791 (E_RNA) where: Base-Base interactions energy: -1791.499 where: short stacking energy: -752.718 Base-Backbone interact. energy: 0.339 local terms energy: -784.455023 where: bonds (distance) C4'-P energy: -128.145 bonds (distance) P-C4' energy: -159.476 flat angles C4'-P-C4' energy: -175.389 flat angles P-C4'-P energy: -130.392 tors. eta vs tors. theta energy: -191.053 Dist. restrs. and SS energy: -160.200 (S_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: 311 Temperature: 1.150000 Total energy: -2619.094732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.094732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.694732 (E_RNA) where: Base-Base interactions energy: -1698.641 where: short stacking energy: -723.473 Base-Backbone interact. energy: 1.566 local terms energy: -745.619394 where: bonds (distance) C4'-P energy: -132.733 bonds (distance) P-C4' energy: -152.892 flat angles C4'-P-C4' energy: -161.960 flat angles P-C4'-P energy: -102.395 tors. eta vs tors. theta energy: -195.639 Dist. restrs. and SS energy: -176.400 (S_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: 311 Temperature: 1.200000 Total energy: -2407.209109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.209109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.609109 (E_RNA) where: Base-Base interactions energy: -1529.285 where: short stacking energy: -649.359 Base-Backbone interact. energy: -3.962 local terms energy: -690.362682 where: bonds (distance) C4'-P energy: -130.864 bonds (distance) P-C4' energy: -154.188 flat angles C4'-P-C4' energy: -164.083 flat angles P-C4'-P energy: -81.042 tors. eta vs tors. theta energy: -160.185 Dist. restrs. and SS energy: -183.600 (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: 311 Temperature: 1.250000 Total energy: -2214.031154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.031154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.031154 (E_RNA) where: Base-Base interactions energy: -1370.447 where: short stacking energy: -594.160 Base-Backbone interact. energy: -0.749 local terms energy: -662.835771 where: bonds (distance) C4'-P energy: -126.898 bonds (distance) P-C4' energy: -139.330 flat angles C4'-P-C4' energy: -153.231 flat angles P-C4'-P energy: -95.191 tors. eta vs tors. theta energy: -148.185 Dist. restrs. and SS energy: -180.000 (S_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: 311 Temperature: 1.300000 Total energy: -1864.318767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.318767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.518767 (E_RNA) where: Base-Base interactions energy: -1110.073 where: short stacking energy: -493.971 Base-Backbone interact. energy: -0.191 local terms energy: -572.254952 where: bonds (distance) C4'-P energy: -130.552 bonds (distance) P-C4' energy: -127.256 flat angles C4'-P-C4' energy: -145.955 flat angles P-C4'-P energy: -78.780 tors. eta vs tors. theta energy: -89.713 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1459.653419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.653419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.253419 (E_RNA) where: Base-Base interactions energy: -793.314 where: short stacking energy: -379.830 Base-Backbone interact. energy: -4.472 local terms energy: -476.467408 where: bonds (distance) C4'-P energy: -130.042 bonds (distance) P-C4' energy: -114.122 flat angles C4'-P-C4' energy: -115.311 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -3327.867782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3327.867782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.467782 (E_RNA) where: Base-Base interactions energy: -2229.107 where: short stacking energy: -955.969 Base-Backbone interact. energy: -2.790 local terms energy: -910.571244 where: bonds (distance) C4'-P energy: -167.778 bonds (distance) P-C4' energy: -140.324 flat angles C4'-P-C4' energy: -185.024 flat angles P-C4'-P energy: -135.855 tors. eta vs tors. theta energy: -281.590 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -3174.216671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.216671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.816671 (E_RNA) where: Base-Base interactions energy: -2105.562 where: short stacking energy: -892.665 Base-Backbone interact. energy: -4.563 local terms energy: -887.691490 where: bonds (distance) C4'-P energy: -152.492 bonds (distance) P-C4' energy: -170.491 flat angles C4'-P-C4' energy: -178.060 flat angles P-C4'-P energy: -117.984 tors. eta vs tors. theta energy: -268.665 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2995.527131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.527131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2817.327131 (E_RNA) where: Base-Base interactions energy: -1987.858 where: short stacking energy: -858.081 Base-Backbone interact. energy: -3.985 local terms energy: -825.484582 where: bonds (distance) C4'-P energy: -126.409 bonds (distance) P-C4' energy: -163.916 flat angles C4'-P-C4' energy: -183.823 flat angles P-C4'-P energy: -124.007 tors. eta vs tors. theta energy: -227.329 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2960.920676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.920676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.720676 (E_RNA) where: Base-Base interactions energy: -1964.368 where: short stacking energy: -821.132 Base-Backbone interact. energy: -1.097 local terms energy: -817.255715 where: bonds (distance) C4'-P energy: -141.068 bonds (distance) P-C4' energy: -151.957 flat angles C4'-P-C4' energy: -175.891 flat angles P-C4'-P energy: -112.360 tors. eta vs tors. theta energy: -235.979 Dist. restrs. and SS energy: -178.200 (S_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: 312 Temperature: 1.100000 Total energy: -2815.786728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.786728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.186728 (E_RNA) where: Base-Base interactions energy: -1882.232 where: short stacking energy: -776.735 Base-Backbone interact. energy: -3.364 local terms energy: -764.590537 where: bonds (distance) C4'-P energy: -128.902 bonds (distance) P-C4' energy: -145.208 flat angles C4'-P-C4' energy: -184.114 flat angles P-C4'-P energy: -105.413 tors. eta vs tors. theta energy: -200.954 Dist. restrs. and SS energy: -165.600 (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: 312 Temperature: 1.150000 Total energy: -2581.661829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.661829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.461829 (E_RNA) where: Base-Base interactions energy: -1651.872 where: short stacking energy: -692.468 Base-Backbone interact. energy: -1.479 local terms energy: -750.110548 where: bonds (distance) C4'-P energy: -147.319 bonds (distance) P-C4' energy: -155.521 flat angles C4'-P-C4' energy: -168.130 flat angles P-C4'-P energy: -97.861 tors. eta vs tors. theta energy: -181.279 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2430.770849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.770849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.170849 (E_RNA) where: Base-Base interactions energy: -1539.090 where: short stacking energy: -678.745 Base-Backbone interact. energy: 2.326 local terms energy: -710.406470 where: bonds (distance) C4'-P energy: -149.651 bonds (distance) P-C4' energy: -144.643 flat angles C4'-P-C4' energy: -148.595 flat angles P-C4'-P energy: -96.638 tors. eta vs tors. theta energy: -170.879 Dist. restrs. and SS energy: -183.600 (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: 312 Temperature: 1.250000 Total energy: -2241.931590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.931590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.331590 (E_RNA) where: Base-Base interactions energy: -1434.352 where: short stacking energy: -611.026 Base-Backbone interact. energy: -3.910 local terms energy: -629.069436 where: bonds (distance) C4'-P energy: -118.554 bonds (distance) P-C4' energy: -134.150 flat angles C4'-P-C4' energy: -152.131 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -145.927 Dist. restrs. and SS energy: -174.600 (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: 312 Temperature: 1.300000 Total energy: -1872.049366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.049366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.449366 (E_RNA) where: Base-Base interactions energy: -1139.499 where: short stacking energy: -498.099 Base-Backbone interact. energy: 1.691 local terms energy: -550.641361 where: bonds (distance) C4'-P energy: -126.313 bonds (distance) P-C4' energy: -121.389 flat angles C4'-P-C4' energy: -144.373 flat angles P-C4'-P energy: -79.683 tors. eta vs tors. theta energy: -78.884 Dist. restrs. and SS energy: -183.600 (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: 312 Temperature: 1.350000 Total energy: -1440.706122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1440.706122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1258.906122 (E_RNA) where: Base-Base interactions energy: -753.331 where: short stacking energy: -380.590 Base-Backbone interact. energy: 7.563 local terms energy: -513.138632 where: bonds (distance) C4'-P energy: -126.966 bonds (distance) P-C4' energy: -130.592 flat angles C4'-P-C4' energy: -122.196 flat angles P-C4'-P energy: -75.111 tors. eta vs tors. theta energy: -58.273 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -3328.949869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3328.949869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.749869 (E_RNA) where: Base-Base interactions energy: -2196.559 where: short stacking energy: -945.610 Base-Backbone interact. energy: -6.814 local terms energy: -938.376143 where: bonds (distance) C4'-P energy: -148.362 bonds (distance) P-C4' energy: -172.734 flat angles C4'-P-C4' energy: -197.909 flat angles P-C4'-P energy: -141.968 tors. eta vs tors. theta energy: -277.404 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -3153.358499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.358499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.158499 (E_RNA) where: Base-Base interactions energy: -2114.830 where: short stacking energy: -889.110 Base-Backbone interact. energy: -1.649 local terms energy: -858.680064 where: bonds (distance) C4'-P energy: -151.142 bonds (distance) P-C4' energy: -147.526 flat angles C4'-P-C4' energy: -191.776 flat angles P-C4'-P energy: -110.417 tors. eta vs tors. theta energy: -257.819 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -3042.582483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.582483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.782483 (E_RNA) where: Base-Base interactions energy: -1995.943 where: short stacking energy: -864.898 Base-Backbone interact. energy: -4.190 local terms energy: -869.650403 where: bonds (distance) C4'-P energy: -161.908 bonds (distance) P-C4' energy: -139.243 flat angles C4'-P-C4' energy: -192.936 flat angles P-C4'-P energy: -138.624 tors. eta vs tors. theta energy: -236.939 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2937.096300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.096300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.696300 (E_RNA) where: Base-Base interactions energy: -1945.142 where: short stacking energy: -815.910 Base-Backbone interact. energy: 0.033 local terms energy: -815.587062 where: bonds (distance) C4'-P energy: -139.175 bonds (distance) P-C4' energy: -150.405 flat angles C4'-P-C4' energy: -178.893 flat angles P-C4'-P energy: -114.623 tors. eta vs tors. theta energy: -232.491 Dist. restrs. and SS energy: -176.400 (S_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: 313 Temperature: 1.100000 Total energy: -2790.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.446093 (E_RNA) where: Base-Base interactions energy: -1838.868 where: short stacking energy: -766.069 Base-Backbone interact. energy: -2.695 local terms energy: -790.882840 where: bonds (distance) C4'-P energy: -156.168 bonds (distance) P-C4' energy: -151.483 flat angles C4'-P-C4' energy: -165.771 flat angles P-C4'-P energy: -115.229 tors. eta vs tors. theta energy: -202.232 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2504.473383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.473383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.673383 (E_RNA) where: Base-Base interactions energy: -1598.000 where: short stacking energy: -704.523 Base-Backbone interact. energy: -3.499 local terms energy: -721.174821 where: bonds (distance) C4'-P energy: -143.561 bonds (distance) P-C4' energy: -134.260 flat angles C4'-P-C4' energy: -156.747 flat angles P-C4'-P energy: -107.379 tors. eta vs tors. theta energy: -179.228 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2453.670683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.670683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.270683 (E_RNA) where: Base-Base interactions energy: -1560.629 where: short stacking energy: -686.053 Base-Backbone interact. energy: -2.706 local terms energy: -713.935376 where: bonds (distance) C4'-P energy: -140.157 bonds (distance) P-C4' energy: -135.108 flat angles C4'-P-C4' energy: -160.105 flat angles P-C4'-P energy: -94.084 tors. eta vs tors. theta energy: -184.481 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2270.589394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.589394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.789394 (E_RNA) where: Base-Base interactions energy: -1454.630 where: short stacking energy: -606.364 Base-Backbone interact. energy: -3.829 local terms energy: -630.330519 where: bonds (distance) C4'-P energy: -122.716 bonds (distance) P-C4' energy: -146.857 flat angles C4'-P-C4' energy: -123.860 flat angles P-C4'-P energy: -89.194 tors. eta vs tors. theta energy: -147.703 Dist. restrs. and SS energy: -181.800 (S_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: 313 Temperature: 1.300000 Total energy: -1860.292339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.492339 (E_RNA) where: Base-Base interactions energy: -1094.331 where: short stacking energy: -472.213 Base-Backbone interact. energy: -0.171 local terms energy: -583.990200 where: bonds (distance) C4'-P energy: -125.535 bonds (distance) P-C4' energy: -147.112 flat angles C4'-P-C4' energy: -141.269 flat angles P-C4'-P energy: -89.948 tors. eta vs tors. theta energy: -80.126 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1420.108485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.108485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.908485 (E_RNA) where: Base-Base interactions energy: -751.743 where: short stacking energy: -354.007 Base-Backbone interact. energy: -2.384 local terms energy: -487.781604 where: bonds (distance) C4'-P energy: -118.334 bonds (distance) P-C4' energy: -124.108 flat angles C4'-P-C4' energy: -117.182 flat angles P-C4'-P energy: -83.461 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -3304.856109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.856109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.656109 (E_RNA) where: Base-Base interactions energy: -2196.529 where: short stacking energy: -918.268 Base-Backbone interact. energy: -3.479 local terms energy: -917.648338 where: bonds (distance) C4'-P energy: -163.626 bonds (distance) P-C4' energy: -162.907 flat angles C4'-P-C4' energy: -195.513 flat angles P-C4'-P energy: -133.342 tors. eta vs tors. theta energy: -262.260 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -3146.571711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3146.571711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.571711 (E_RNA) where: Base-Base interactions energy: -2088.067 where: short stacking energy: -873.008 Base-Backbone interact. energy: -3.472 local terms energy: -875.032324 where: bonds (distance) C4'-P energy: -159.079 bonds (distance) P-C4' energy: -157.098 flat angles C4'-P-C4' energy: -185.281 flat angles P-C4'-P energy: -126.343 tors. eta vs tors. theta energy: -247.231 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -3027.439564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3027.439564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.639564 (E_RNA) where: Base-Base interactions energy: -1986.278 where: short stacking energy: -848.171 Base-Backbone interact. energy: -8.168 local terms energy: -860.193107 where: bonds (distance) C4'-P energy: -154.029 bonds (distance) P-C4' energy: -160.761 flat angles C4'-P-C4' energy: -185.447 flat angles P-C4'-P energy: -126.251 tors. eta vs tors. theta energy: -233.704 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2941.368436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.368436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.368436 (E_RNA) where: Base-Base interactions energy: -1921.552 where: short stacking energy: -792.985 Base-Backbone interact. energy: -2.836 local terms energy: -836.980279 where: bonds (distance) C4'-P energy: -163.713 bonds (distance) P-C4' energy: -143.083 flat angles C4'-P-C4' energy: -183.131 flat angles P-C4'-P energy: -128.050 tors. eta vs tors. theta energy: -219.004 Dist. restrs. and SS energy: -180.000 (S_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: 314 Temperature: 1.100000 Total energy: -2781.439873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.439873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.839873 (E_RNA) where: Base-Base interactions energy: -1877.323 where: short stacking energy: -775.997 Base-Backbone interact. energy: 0.897 local terms energy: -748.413384 where: bonds (distance) C4'-P energy: -118.246 bonds (distance) P-C4' energy: -141.480 flat angles C4'-P-C4' energy: -171.597 flat angles P-C4'-P energy: -108.932 tors. eta vs tors. theta energy: -208.159 Dist. restrs. and SS energy: -156.600 (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: 314 Temperature: 1.150000 Total energy: -2548.680814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.680814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.080814 (E_RNA) where: Base-Base interactions energy: -1636.666 where: short stacking energy: -724.435 Base-Backbone interact. energy: -6.711 local terms energy: -721.703292 where: bonds (distance) C4'-P energy: -151.482 bonds (distance) P-C4' energy: -147.811 flat angles C4'-P-C4' energy: -162.236 flat angles P-C4'-P energy: -81.762 tors. eta vs tors. theta energy: -178.412 Dist. restrs. and SS energy: -183.600 (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: 314 Temperature: 1.200000 Total energy: -2513.320551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.320551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.120551 (E_RNA) where: Base-Base interactions energy: -1634.914 where: short stacking energy: -689.884 Base-Backbone interact. energy: -1.936 local terms energy: -707.270546 where: bonds (distance) C4'-P energy: -138.978 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -149.054 flat angles P-C4'-P energy: -117.271 tors. eta vs tors. theta energy: -165.771 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2270.097942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.097942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.097942 (E_RNA) where: Base-Base interactions energy: -1445.060 where: short stacking energy: -632.934 Base-Backbone interact. energy: -2.932 local terms energy: -642.106362 where: bonds (distance) C4'-P energy: -139.160 bonds (distance) P-C4' energy: -146.275 flat angles C4'-P-C4' energy: -132.156 flat angles P-C4'-P energy: -68.661 tors. eta vs tors. theta energy: -155.854 Dist. restrs. and SS energy: -180.000 (S_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: 314 Temperature: 1.300000 Total energy: -1837.462925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.462925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.862925 (E_RNA) where: Base-Base interactions energy: -1075.868 where: short stacking energy: -490.397 Base-Backbone interact. energy: 2.476 local terms energy: -580.470634 where: bonds (distance) C4'-P energy: -119.398 bonds (distance) P-C4' energy: -142.653 flat angles C4'-P-C4' energy: -131.768 flat angles P-C4'-P energy: -101.719 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: -183.600 (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: 314 Temperature: 1.350000 Total energy: -1449.696946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.696946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.296946 (E_RNA) where: Base-Base interactions energy: -786.822 where: short stacking energy: -419.631 Base-Backbone interact. energy: 1.699 local terms energy: -479.174213 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -134.143 flat angles C4'-P-C4' energy: -112.445 flat angles P-C4'-P energy: -75.835 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -3293.114724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3293.114724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3107.714724 (E_RNA) where: Base-Base interactions energy: -2175.088 where: short stacking energy: -931.626 Base-Backbone interact. energy: -3.034 local terms energy: -929.591793 where: bonds (distance) C4'-P energy: -171.486 bonds (distance) P-C4' energy: -159.109 flat angles C4'-P-C4' energy: -196.980 flat angles P-C4'-P energy: -133.917 tors. eta vs tors. theta energy: -268.100 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -3155.525311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.525311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.925311 (E_RNA) where: Base-Base interactions energy: -2109.167 where: short stacking energy: -868.908 Base-Backbone interact. energy: 0.049 local terms energy: -871.807278 where: bonds (distance) C4'-P energy: -159.175 bonds (distance) P-C4' energy: -161.948 flat angles C4'-P-C4' energy: -182.644 flat angles P-C4'-P energy: -120.189 tors. eta vs tors. theta energy: -247.852 Dist. restrs. and SS energy: -174.600 (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: 315 Temperature: 1.000000 Total energy: -3041.050608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3041.050608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.050608 (E_RNA) where: Base-Base interactions energy: -2019.214 where: short stacking energy: -862.987 Base-Backbone interact. energy: -4.597 local terms energy: -837.239979 where: bonds (distance) C4'-P energy: -137.314 bonds (distance) P-C4' energy: -164.652 flat angles C4'-P-C4' energy: -184.901 flat angles P-C4'-P energy: -119.431 tors. eta vs tors. theta energy: -230.942 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -3010.386599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3010.386599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.986599 (E_RNA) where: Base-Base interactions energy: -1996.158 where: short stacking energy: -874.842 Base-Backbone interact. energy: -1.443 local terms energy: -836.385761 where: bonds (distance) C4'-P energy: -145.812 bonds (distance) P-C4' energy: -157.034 flat angles C4'-P-C4' energy: -183.114 flat angles P-C4'-P energy: -100.253 tors. eta vs tors. theta energy: -250.173 Dist. restrs. and SS energy: -176.400 (S_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: 315 Temperature: 1.100000 Total energy: -2787.627476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.627476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.627476 (E_RNA) where: Base-Base interactions energy: -1851.277 where: short stacking energy: -777.076 Base-Backbone interact. energy: -3.696 local terms energy: -770.653974 where: bonds (distance) C4'-P energy: -151.459 bonds (distance) P-C4' energy: -147.453 flat angles C4'-P-C4' energy: -170.662 flat angles P-C4'-P energy: -104.982 tors. eta vs tors. theta energy: -196.098 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2594.638359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.638359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.038359 (E_RNA) where: Base-Base interactions energy: -1651.049 where: short stacking energy: -707.395 Base-Backbone interact. energy: -0.671 local terms energy: -759.318129 where: bonds (distance) C4'-P energy: -138.700 bonds (distance) P-C4' energy: -149.746 flat angles C4'-P-C4' energy: -172.035 flat angles P-C4'-P energy: -108.631 tors. eta vs tors. theta energy: -190.206 Dist. restrs. and SS energy: -183.600 (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: 315 Temperature: 1.200000 Total energy: -2604.390022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.390022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.390022 (E_RNA) where: Base-Base interactions energy: -1682.772 where: short stacking energy: -709.158 Base-Backbone interact. energy: -2.958 local terms energy: -738.659437 where: bonds (distance) C4'-P energy: -143.802 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -162.915 flat angles P-C4'-P energy: -104.570 tors. eta vs tors. theta energy: -195.145 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2237.641790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.641790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.241790 (E_RNA) where: Base-Base interactions energy: -1365.310 where: short stacking energy: -587.879 Base-Backbone interact. energy: -2.527 local terms energy: -684.404967 where: bonds (distance) C4'-P energy: -147.214 bonds (distance) P-C4' energy: -131.669 flat angles C4'-P-C4' energy: -143.578 flat angles P-C4'-P energy: -100.985 tors. eta vs tors. theta energy: -160.959 Dist. restrs. and SS energy: -185.400 (S_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: -1788.395942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.395942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.995942 (E_RNA) where: Base-Base interactions energy: -1041.147 where: short stacking energy: -453.887 Base-Backbone interact. energy: -6.257 local terms energy: -555.591870 where: bonds (distance) C4'-P energy: -136.359 bonds (distance) P-C4' energy: -130.217 flat angles C4'-P-C4' energy: -139.533 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -91.713 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1497.321307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.321307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.921307 (E_RNA) where: Base-Base interactions energy: -792.205 where: short stacking energy: -390.358 Base-Backbone interact. energy: 2.014 local terms energy: -521.729743 where: bonds (distance) C4'-P energy: -135.216 bonds (distance) P-C4' energy: -131.171 flat angles C4'-P-C4' energy: -121.848 flat angles P-C4'-P energy: -91.786 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -3298.457748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.457748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3113.057748 (E_RNA) where: Base-Base interactions energy: -2207.991 where: short stacking energy: -945.623 Base-Backbone interact. energy: -3.516 local terms energy: -901.551307 where: bonds (distance) C4'-P energy: -139.251 bonds (distance) P-C4' energy: -161.711 flat angles C4'-P-C4' energy: -196.814 flat angles P-C4'-P energy: -132.670 tors. eta vs tors. theta energy: -271.104 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -3141.866293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.866293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.466293 (E_RNA) where: Base-Base interactions energy: -2107.541 where: short stacking energy: -894.502 Base-Backbone interact. energy: -0.510 local terms energy: -857.415378 where: bonds (distance) C4'-P energy: -133.651 bonds (distance) P-C4' energy: -162.160 flat angles C4'-P-C4' energy: -181.797 flat angles P-C4'-P energy: -133.519 tors. eta vs tors. theta energy: -246.288 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -3016.601138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.601138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.401138 (E_RNA) where: Base-Base interactions energy: -1988.876 where: short stacking energy: -821.019 Base-Backbone interact. energy: -4.361 local terms energy: -845.164666 where: bonds (distance) C4'-P energy: -148.217 bonds (distance) P-C4' energy: -171.890 flat angles C4'-P-C4' energy: -174.458 flat angles P-C4'-P energy: -124.455 tors. eta vs tors. theta energy: -226.144 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2927.950497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.950497 (E_RNA) where: Base-Base interactions energy: -1930.129 where: short stacking energy: -772.417 Base-Backbone interact. energy: -3.026 local terms energy: -814.795574 where: bonds (distance) C4'-P energy: -154.004 bonds (distance) P-C4' energy: -158.551 flat angles C4'-P-C4' energy: -173.643 flat angles P-C4'-P energy: -109.460 tors. eta vs tors. theta energy: -219.138 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2747.747615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.747615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.347615 (E_RNA) where: Base-Base interactions energy: -1791.886 where: short stacking energy: -764.675 Base-Backbone interact. energy: -5.026 local terms energy: -792.435239 where: bonds (distance) C4'-P energy: -156.646 bonds (distance) P-C4' energy: -145.335 flat angles C4'-P-C4' energy: -174.844 flat angles P-C4'-P energy: -116.608 tors. eta vs tors. theta energy: -199.003 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2582.369920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.369920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.769920 (E_RNA) where: Base-Base interactions energy: -1634.575 where: short stacking energy: -709.612 Base-Backbone interact. energy: -1.747 local terms energy: -762.447614 where: bonds (distance) C4'-P energy: -151.418 bonds (distance) P-C4' energy: -142.347 flat angles C4'-P-C4' energy: -169.958 flat angles P-C4'-P energy: -114.015 tors. eta vs tors. theta energy: -184.708 Dist. restrs. and SS energy: -183.600 (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: 316 Temperature: 1.200000 Total energy: -2527.341077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.341077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.941077 (E_RNA) where: Base-Base interactions energy: -1635.392 where: short stacking energy: -693.811 Base-Backbone interact. energy: -2.618 local terms energy: -712.931019 where: bonds (distance) C4'-P energy: -132.792 bonds (distance) P-C4' energy: -138.904 flat angles C4'-P-C4' energy: -147.693 flat angles P-C4'-P energy: -112.596 tors. eta vs tors. theta energy: -180.947 Dist. restrs. and SS energy: -176.400 (S_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: -2201.261186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.261186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.461186 (E_RNA) where: Base-Base interactions energy: -1347.691 where: short stacking energy: -571.361 Base-Backbone interact. energy: -0.705 local terms energy: -671.064891 where: bonds (distance) C4'-P energy: -147.453 bonds (distance) P-C4' energy: -125.748 flat angles C4'-P-C4' energy: -151.191 flat angles P-C4'-P energy: -103.165 tors. eta vs tors. theta energy: -143.508 Dist. restrs. and SS energy: -181.800 (S_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: 316 Temperature: 1.300000 Total energy: -1817.803130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.803130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.603130 (E_RNA) where: Base-Base interactions energy: -1073.230 where: short stacking energy: -469.886 Base-Backbone interact. energy: -2.542 local terms energy: -554.831538 where: bonds (distance) C4'-P energy: -138.962 bonds (distance) P-C4' energy: -116.595 flat angles C4'-P-C4' energy: -130.335 flat angles P-C4'-P energy: -78.842 tors. eta vs tors. theta energy: -90.098 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1482.200558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.200558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1296.800558 (E_RNA) where: Base-Base interactions energy: -763.139 where: short stacking energy: -366.084 Base-Backbone interact. energy: -0.248 local terms energy: -533.413549 where: bonds (distance) C4'-P energy: -124.968 bonds (distance) P-C4' energy: -134.187 flat angles C4'-P-C4' energy: -150.903 flat angles P-C4'-P energy: -77.168 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -3310.195796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3310.195796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.995796 (E_RNA) where: Base-Base interactions energy: -2203.196 where: short stacking energy: -915.068 Base-Backbone interact. energy: -3.454 local terms energy: -916.345737 where: bonds (distance) C4'-P energy: -156.034 bonds (distance) P-C4' energy: -171.787 flat angles C4'-P-C4' energy: -196.876 flat angles P-C4'-P energy: -130.875 tors. eta vs tors. theta energy: -260.773 Dist. restrs. and SS energy: -187.200 (S_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: 317 Temperature: 0.950000 Total energy: -3195.081003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3195.081003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.481003 (E_RNA) where: Base-Base interactions energy: -2122.557 where: short stacking energy: -891.802 Base-Backbone interact. energy: -4.330 local terms energy: -893.594545 where: bonds (distance) C4'-P energy: -161.432 bonds (distance) P-C4' energy: -185.303 flat angles C4'-P-C4' energy: -186.182 flat angles P-C4'-P energy: -116.266 tors. eta vs tors. theta energy: -244.412 Dist. restrs. and SS energy: -174.600 (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: 317 Temperature: 1.000000 Total energy: -3015.384042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.384042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.984042 (E_RNA) where: Base-Base interactions energy: -1992.917 where: short stacking energy: -835.164 Base-Backbone interact. energy: -4.067 local terms energy: -842.000110 where: bonds (distance) C4'-P energy: -164.745 bonds (distance) P-C4' energy: -162.148 flat angles C4'-P-C4' energy: -172.600 flat angles P-C4'-P energy: -114.109 tors. eta vs tors. theta energy: -228.398 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2951.466098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2951.466098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.866098 (E_RNA) where: Base-Base interactions energy: -1947.800 where: short stacking energy: -839.248 Base-Backbone interact. energy: -3.074 local terms energy: -825.991890 where: bonds (distance) C4'-P energy: -140.522 bonds (distance) P-C4' energy: -151.693 flat angles C4'-P-C4' energy: -178.241 flat angles P-C4'-P energy: -122.428 tors. eta vs tors. theta energy: -233.108 Dist. restrs. and SS energy: -174.600 (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: 317 Temperature: 1.100000 Total energy: -2704.580839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.580839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.580839 (E_RNA) where: Base-Base interactions energy: -1780.070 where: short stacking energy: -761.345 Base-Backbone interact. energy: -2.094 local terms energy: -760.416453 where: bonds (distance) C4'-P energy: -146.252 bonds (distance) P-C4' energy: -146.544 flat angles C4'-P-C4' energy: -162.599 flat angles P-C4'-P energy: -110.304 tors. eta vs tors. theta energy: -194.718 Dist. restrs. and SS energy: -162.000 (S_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: 317 Temperature: 1.150000 Total energy: -2588.026236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.026236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.626236 (E_RNA) where: Base-Base interactions energy: -1717.206 where: short stacking energy: -732.569 Base-Backbone interact. energy: -4.663 local terms energy: -698.757375 where: bonds (distance) C4'-P energy: -116.349 bonds (distance) P-C4' energy: -122.694 flat angles C4'-P-C4' energy: -150.674 flat angles P-C4'-P energy: -106.828 tors. eta vs tors. theta energy: -202.213 Dist. restrs. and SS energy: -167.400 (S_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: -2574.211423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.211423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.811423 (E_RNA) where: Base-Base interactions energy: -1659.004 where: short stacking energy: -690.320 Base-Backbone interact. energy: -4.875 local terms energy: -724.932669 where: bonds (distance) C4'-P energy: -130.260 bonds (distance) P-C4' energy: -136.146 flat angles C4'-P-C4' energy: -168.213 flat angles P-C4'-P energy: -104.184 tors. eta vs tors. theta energy: -186.129 Dist. restrs. and SS energy: -185.400 (S_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: 317 Temperature: 1.250000 Total energy: -2270.936031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.936031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.336031 (E_RNA) where: Base-Base interactions energy: -1412.835 where: short stacking energy: -598.502 Base-Backbone interact. energy: -0.918 local terms energy: -673.582782 where: bonds (distance) C4'-P energy: -126.380 bonds (distance) P-C4' energy: -142.130 flat angles C4'-P-C4' energy: -170.192 flat angles P-C4'-P energy: -99.662 tors. eta vs tors. theta energy: -135.218 Dist. restrs. and SS energy: -183.600 (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: 317 Temperature: 1.300000 Total energy: -1822.498015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.498015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.898015 (E_RNA) where: Base-Base interactions energy: -1085.216 where: short stacking energy: -465.894 Base-Backbone interact. energy: 6.585 local terms energy: -560.266829 where: bonds (distance) C4'-P energy: -119.851 bonds (distance) P-C4' energy: -141.708 flat angles C4'-P-C4' energy: -122.564 flat angles P-C4'-P energy: -93.093 tors. eta vs tors. theta energy: -83.051 Dist. restrs. and SS energy: -183.600 (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: 317 Temperature: 1.350000 Total energy: -1442.657458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.657458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.857458 (E_RNA) where: Base-Base interactions energy: -779.614 where: short stacking energy: -375.628 Base-Backbone interact. energy: -0.472 local terms energy: -480.771413 where: bonds (distance) C4'-P energy: -96.656 bonds (distance) P-C4' energy: -122.652 flat angles C4'-P-C4' energy: -134.053 flat angles P-C4'-P energy: -81.627 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -3285.027250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3285.027250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3097.827250 (E_RNA) where: Base-Base interactions energy: -2179.139 where: short stacking energy: -911.223 Base-Backbone interact. energy: -2.781 local terms energy: -915.906845 where: bonds (distance) C4'-P energy: -168.779 bonds (distance) P-C4' energy: -165.275 flat angles C4'-P-C4' energy: -192.048 flat angles P-C4'-P energy: -125.701 tors. eta vs tors. theta energy: -264.103 Dist. restrs. and SS energy: -187.200 (S_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: 318 Temperature: 0.950000 Total energy: -3170.056351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.056351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.256351 (E_RNA) where: Base-Base interactions energy: -2077.347 where: short stacking energy: -872.719 Base-Backbone interact. energy: -6.017 local terms energy: -913.892980 where: bonds (distance) C4'-P energy: -164.645 bonds (distance) P-C4' energy: -167.997 flat angles C4'-P-C4' energy: -196.461 flat angles P-C4'-P energy: -128.765 tors. eta vs tors. theta energy: -256.024 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -3064.619330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.619330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.619330 (E_RNA) where: Base-Base interactions energy: -2032.109 where: short stacking energy: -853.387 Base-Backbone interact. energy: -4.326 local terms energy: -848.184572 where: bonds (distance) C4'-P energy: -152.590 bonds (distance) P-C4' energy: -157.942 flat angles C4'-P-C4' energy: -181.254 flat angles P-C4'-P energy: -114.036 tors. eta vs tors. theta energy: -242.362 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2921.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.514411 (E_RNA) where: Base-Base interactions energy: -1933.913 where: short stacking energy: -805.110 Base-Backbone interact. energy: -1.754 local terms energy: -809.847895 where: bonds (distance) C4'-P energy: -143.863 bonds (distance) P-C4' energy: -159.045 flat angles C4'-P-C4' energy: -174.078 flat angles P-C4'-P energy: -114.294 tors. eta vs tors. theta energy: -218.569 Dist. restrs. and SS energy: -176.400 (S_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: 318 Temperature: 1.100000 Total energy: -2714.401892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.401892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.401892 (E_RNA) where: Base-Base interactions energy: -1780.122 where: short stacking energy: -752.870 Base-Backbone interact. energy: -3.718 local terms energy: -768.562236 where: bonds (distance) C4'-P energy: -153.168 bonds (distance) P-C4' energy: -148.008 flat angles C4'-P-C4' energy: -172.495 flat angles P-C4'-P energy: -96.498 tors. eta vs tors. theta energy: -198.393 Dist. restrs. and SS energy: -162.000 (S_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: 318 Temperature: 1.150000 Total energy: -2650.076001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.076001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.676001 (E_RNA) where: Base-Base interactions energy: -1698.488 where: short stacking energy: -754.074 Base-Backbone interact. energy: -2.343 local terms energy: -772.844647 where: bonds (distance) C4'-P energy: -163.542 bonds (distance) P-C4' energy: -134.125 flat angles C4'-P-C4' energy: -166.701 flat angles P-C4'-P energy: -109.752 tors. eta vs tors. theta energy: -198.725 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2469.050804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.050804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.850804 (E_RNA) where: Base-Base interactions energy: -1574.526 where: short stacking energy: -632.559 Base-Backbone interact. energy: -2.414 local terms energy: -713.910496 where: bonds (distance) C4'-P energy: -131.454 bonds (distance) P-C4' energy: -142.048 flat angles C4'-P-C4' energy: -167.473 flat angles P-C4'-P energy: -114.060 tors. eta vs tors. theta energy: -158.875 Dist. restrs. and SS energy: -178.200 (S_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: 318 Temperature: 1.250000 Total energy: -2189.814787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.814787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.814787 (E_RNA) where: Base-Base interactions energy: -1375.301 where: short stacking energy: -582.610 Base-Backbone interact. energy: 12.482 local terms energy: -646.995852 where: bonds (distance) C4'-P energy: -125.536 bonds (distance) P-C4' energy: -123.922 flat angles C4'-P-C4' energy: -160.229 flat angles P-C4'-P energy: -96.083 tors. eta vs tors. theta energy: -141.226 Dist. restrs. and SS energy: -180.000 (S_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: -1776.683302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.683302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.883302 (E_RNA) where: Base-Base interactions energy: -1003.939 where: short stacking energy: -448.419 Base-Backbone interact. energy: -4.350 local terms energy: -586.594639 where: bonds (distance) C4'-P energy: -135.032 bonds (distance) P-C4' energy: -147.406 flat angles C4'-P-C4' energy: -151.002 flat angles P-C4'-P energy: -80.855 tors. eta vs tors. theta energy: -72.299 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1407.891067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1407.891067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1226.091067 (E_RNA) where: Base-Base interactions energy: -722.517 where: short stacking energy: -324.771 Base-Backbone interact. energy: -2.069 local terms energy: -501.505279 where: bonds (distance) C4'-P energy: -142.300 bonds (distance) P-C4' energy: -130.558 flat angles C4'-P-C4' energy: -130.501 flat angles P-C4'-P energy: -73.049 tors. eta vs tors. theta energy: -25.098 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -3307.571351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.571351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3123.971351 (E_RNA) where: Base-Base interactions energy: -2205.549 where: short stacking energy: -925.024 Base-Backbone interact. energy: -6.550 local terms energy: -911.872472 where: bonds (distance) C4'-P energy: -153.935 bonds (distance) P-C4' energy: -176.457 flat angles C4'-P-C4' energy: -195.848 flat angles P-C4'-P energy: -124.084 tors. eta vs tors. theta energy: -261.548 Dist. restrs. and SS energy: -183.600 (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: 319 Temperature: 0.950000 Total energy: -3190.065737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3190.065737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.465737 (E_RNA) where: Base-Base interactions energy: -2102.263 where: short stacking energy: -896.477 Base-Backbone interact. energy: -5.258 local terms energy: -907.944459 where: bonds (distance) C4'-P energy: -169.246 bonds (distance) P-C4' energy: -177.117 flat angles C4'-P-C4' energy: -183.850 flat angles P-C4'-P energy: -117.954 tors. eta vs tors. theta energy: -259.777 Dist. restrs. and SS energy: -174.600 (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: 319 Temperature: 1.000000 Total energy: -3043.096608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.096608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.296608 (E_RNA) where: Base-Base interactions energy: -2026.906 where: short stacking energy: -867.245 Base-Backbone interact. energy: -2.869 local terms energy: -840.521352 where: bonds (distance) C4'-P energy: -146.242 bonds (distance) P-C4' energy: -159.067 flat angles C4'-P-C4' energy: -170.561 flat angles P-C4'-P energy: -126.981 tors. eta vs tors. theta energy: -237.669 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2963.614479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.614479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.014479 (E_RNA) where: Base-Base interactions energy: -1964.513 where: short stacking energy: -865.133 Base-Backbone interact. energy: -1.148 local terms energy: -823.353023 where: bonds (distance) C4'-P energy: -138.877 bonds (distance) P-C4' energy: -150.232 flat angles C4'-P-C4' energy: -166.185 flat angles P-C4'-P energy: -124.361 tors. eta vs tors. theta energy: -243.698 Dist. restrs. and SS energy: -174.600 (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: 319 Temperature: 1.100000 Total energy: -2724.632081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.632081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.832081 (E_RNA) where: Base-Base interactions energy: -1785.539 where: short stacking energy: -751.534 Base-Backbone interact. energy: -2.872 local terms energy: -772.420410 where: bonds (distance) C4'-P energy: -149.836 bonds (distance) P-C4' energy: -155.135 flat angles C4'-P-C4' energy: -161.717 flat angles P-C4'-P energy: -104.063 tors. eta vs tors. theta energy: -201.670 Dist. restrs. and SS energy: -163.800 (S_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: 319 Temperature: 1.150000 Total energy: -2649.824808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.824808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.024808 (E_RNA) where: Base-Base interactions energy: -1718.041 where: short stacking energy: -701.743 Base-Backbone interact. energy: -5.030 local terms energy: -744.953286 where: bonds (distance) C4'-P energy: -132.594 bonds (distance) P-C4' energy: -142.609 flat angles C4'-P-C4' energy: -177.409 flat angles P-C4'-P energy: -103.563 tors. eta vs tors. theta energy: -188.779 Dist. restrs. and SS energy: -181.800 (S_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: 319 Temperature: 1.200000 Total energy: -2446.815332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.815332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.215332 (E_RNA) where: Base-Base interactions energy: -1571.753 where: short stacking energy: -648.698 Base-Backbone interact. energy: -4.068 local terms energy: -687.394310 where: bonds (distance) C4'-P energy: -121.277 bonds (distance) P-C4' energy: -150.202 flat angles C4'-P-C4' energy: -146.911 flat angles P-C4'-P energy: -99.243 tors. eta vs tors. theta energy: -169.761 Dist. restrs. and SS energy: -183.600 (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: 319 Temperature: 1.250000 Total energy: -2248.612906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.612906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.812906 (E_RNA) where: Base-Base interactions energy: -1430.712 where: short stacking energy: -602.583 Base-Backbone interact. energy: 2.209 local terms energy: -638.310025 where: bonds (distance) C4'-P energy: -141.400 bonds (distance) P-C4' energy: -141.953 flat angles C4'-P-C4' energy: -156.003 flat angles P-C4'-P energy: -64.381 tors. eta vs tors. theta energy: -134.573 Dist. restrs. and SS energy: -181.800 (S_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: 319 Temperature: 1.300000 Total energy: -1779.695249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.695249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.495249 (E_RNA) where: Base-Base interactions energy: -1061.422 where: short stacking energy: -476.479 Base-Backbone interact. energy: 2.817 local terms energy: -533.890133 where: bonds (distance) C4'-P energy: -118.674 bonds (distance) P-C4' energy: -141.201 flat angles C4'-P-C4' energy: -132.622 flat angles P-C4'-P energy: -63.325 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1402.343940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1402.343940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1220.543940 (E_RNA) where: Base-Base interactions energy: -726.972 where: short stacking energy: -343.375 Base-Backbone interact. energy: -2.437 local terms energy: -491.135006 where: bonds (distance) C4'-P energy: -143.040 bonds (distance) P-C4' energy: -122.656 flat angles C4'-P-C4' energy: -132.707 flat angles P-C4'-P energy: -56.974 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. 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: -3302.660659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3302.660659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.260659 (E_RNA) where: Base-Base interactions energy: -2216.667 where: short stacking energy: -914.659 Base-Backbone interact. energy: -1.787 local terms energy: -898.806717 where: bonds (distance) C4'-P energy: -164.251 bonds (distance) P-C4' energy: -157.473 flat angles C4'-P-C4' energy: -187.593 flat angles P-C4'-P energy: -130.067 tors. eta vs tors. theta energy: -259.423 Dist. restrs. and SS energy: -185.400 (S_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: 320 Temperature: 0.950000 Total energy: -3196.031187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3196.031187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.231187 (E_RNA) where: Base-Base interactions energy: -2124.457 where: short stacking energy: -893.240 Base-Backbone interact. energy: 2.660 local terms energy: -892.434004 where: bonds (distance) C4'-P energy: -161.470 bonds (distance) P-C4' energy: -158.695 flat angles C4'-P-C4' energy: -187.681 flat angles P-C4'-P energy: -128.548 tors. eta vs tors. theta energy: -256.040 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -3042.489794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.489794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.089794 (E_RNA) where: Base-Base interactions energy: -1981.771 where: short stacking energy: -847.412 Base-Backbone interact. energy: -3.015 local terms energy: -881.303464 where: bonds (distance) C4'-P energy: -152.796 bonds (distance) P-C4' energy: -169.053 flat angles C4'-P-C4' energy: -180.626 flat angles P-C4'-P energy: -137.213 tors. eta vs tors. theta energy: -241.615 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2930.842001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2930.842001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.842001 (E_RNA) where: Base-Base interactions energy: -1915.474 where: short stacking energy: -782.502 Base-Backbone interact. energy: 3.783 local terms energy: -848.150989 where: bonds (distance) C4'-P energy: -152.698 bonds (distance) P-C4' energy: -161.843 flat angles C4'-P-C4' energy: -173.508 flat angles P-C4'-P energy: -128.381 tors. eta vs tors. theta energy: -231.721 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2747.295111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.295111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.495111 (E_RNA) where: Base-Base interactions energy: -1821.336 where: short stacking energy: -768.937 Base-Backbone interact. energy: -4.051 local terms energy: -758.107870 where: bonds (distance) C4'-P energy: -146.695 bonds (distance) P-C4' energy: -140.200 flat angles C4'-P-C4' energy: -165.227 flat angles P-C4'-P energy: -108.605 tors. eta vs tors. theta energy: -197.382 Dist. restrs. and SS energy: -163.800 (S_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: 320 Temperature: 1.150000 Total energy: -2715.953583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.953583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.353583 (E_RNA) where: Base-Base interactions energy: -1787.765 where: short stacking energy: -764.518 Base-Backbone interact. energy: 1.186 local terms energy: -754.773878 where: bonds (distance) C4'-P energy: -131.902 bonds (distance) P-C4' energy: -148.248 flat angles C4'-P-C4' energy: -172.014 flat angles P-C4'-P energy: -95.788 tors. eta vs tors. theta energy: -206.822 Dist. restrs. and SS energy: -174.600 (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: 320 Temperature: 1.200000 Total energy: -2465.454885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.454885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.054885 (E_RNA) where: Base-Base interactions energy: -1594.353 where: short stacking energy: -670.012 Base-Backbone interact. energy: -0.624 local terms energy: -685.078390 where: bonds (distance) C4'-P energy: -130.597 bonds (distance) P-C4' energy: -145.461 flat angles C4'-P-C4' energy: -149.820 flat angles P-C4'-P energy: -90.281 tors. eta vs tors. theta energy: -168.919 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2216.765318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.765318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.765318 (E_RNA) where: Base-Base interactions energy: -1379.986 where: short stacking energy: -596.777 Base-Backbone interact. energy: -2.411 local terms energy: -654.368162 where: bonds (distance) C4'-P energy: -132.601 bonds (distance) P-C4' energy: -135.777 flat angles C4'-P-C4' energy: -159.872 flat angles P-C4'-P energy: -89.281 tors. eta vs tors. theta energy: -136.837 Dist. restrs. and SS energy: -180.000 (S_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: 320 Temperature: 1.300000 Total energy: -1781.049869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.049869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.449869 (E_RNA) where: Base-Base interactions energy: -1029.961 where: short stacking energy: -478.428 Base-Backbone interact. energy: -3.786 local terms energy: -563.702926 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -150.888 flat angles C4'-P-C4' energy: -117.719 flat angles P-C4'-P energy: -88.811 tors. eta vs tors. theta energy: -87.314 Dist. restrs. and SS energy: -183.600 (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: 320 Temperature: 1.350000 Total energy: -1426.289523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.289523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1239.089523 (E_RNA) where: Base-Base interactions energy: -750.494 where: short stacking energy: -351.491 Base-Backbone interact. energy: -1.064 local terms energy: -487.531971 where: bonds (distance) C4'-P energy: -130.279 bonds (distance) P-C4' energy: -129.987 flat angles C4'-P-C4' energy: -124.500 flat angles P-C4'-P energy: -74.833 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3326.782164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.782164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.582164 (E_RNA) where: Base-Base interactions energy: -2225.259 where: short stacking energy: -931.294 Base-Backbone interact. energy: -3.068 local terms energy: -911.255254 where: bonds (distance) C4'-P energy: -152.266 bonds (distance) P-C4' energy: -170.613 flat angles C4'-P-C4' energy: -196.942 flat angles P-C4'-P energy: -121.314 tors. eta vs tors. theta energy: -270.121 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -3163.285239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.285239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.085239 (E_RNA) where: Base-Base interactions energy: -2108.508 where: short stacking energy: -893.752 Base-Backbone interact. energy: -1.067 local terms energy: -875.510595 where: bonds (distance) C4'-P energy: -148.821 bonds (distance) P-C4' energy: -152.379 flat angles C4'-P-C4' energy: -182.893 flat angles P-C4'-P energy: -126.412 tors. eta vs tors. theta energy: -265.005 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -3040.058844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.058844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2863.658844 (E_RNA) where: Base-Base interactions energy: -2000.729 where: short stacking energy: -837.023 Base-Backbone interact. energy: -1.749 local terms energy: -861.180590 where: bonds (distance) C4'-P energy: -159.447 bonds (distance) P-C4' energy: -162.023 flat angles C4'-P-C4' energy: -176.945 flat angles P-C4'-P energy: -135.788 tors. eta vs tors. theta energy: -226.977 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2929.364702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.364702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.164702 (E_RNA) where: Base-Base interactions energy: -1921.297 where: short stacking energy: -809.378 Base-Backbone interact. energy: -3.108 local terms energy: -826.760421 where: bonds (distance) C4'-P energy: -144.953 bonds (distance) P-C4' energy: -154.491 flat angles C4'-P-C4' energy: -182.120 flat angles P-C4'-P energy: -112.527 tors. eta vs tors. theta energy: -232.669 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2746.805842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.805842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.005842 (E_RNA) where: Base-Base interactions energy: -1794.977 where: short stacking energy: -756.684 Base-Backbone interact. energy: -4.743 local terms energy: -783.286336 where: bonds (distance) C4'-P energy: -135.513 bonds (distance) P-C4' energy: -165.108 flat angles C4'-P-C4' energy: -163.619 flat angles P-C4'-P energy: -110.194 tors. eta vs tors. theta energy: -208.852 Dist. restrs. and SS energy: -163.800 (S_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: 321 Temperature: 1.150000 Total energy: -2698.645262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.645262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.445262 (E_RNA) where: Base-Base interactions energy: -1734.217 where: short stacking energy: -740.630 Base-Backbone interact. energy: -3.301 local terms energy: -782.927607 where: bonds (distance) C4'-P energy: -128.549 bonds (distance) P-C4' energy: -140.826 flat angles C4'-P-C4' energy: -169.817 flat angles P-C4'-P energy: -127.441 tors. eta vs tors. theta energy: -216.295 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2491.793401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.793401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.993401 (E_RNA) where: Base-Base interactions energy: -1604.146 where: short stacking energy: -670.121 Base-Backbone interact. energy: -3.131 local terms energy: -702.716197 where: bonds (distance) C4'-P energy: -141.618 bonds (distance) P-C4' energy: -128.284 flat angles C4'-P-C4' energy: -174.687 flat angles P-C4'-P energy: -86.733 tors. eta vs tors. theta energy: -171.395 Dist. restrs. and SS energy: -181.800 (S_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: -2254.897518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.897518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.897518 (E_RNA) where: Base-Base interactions energy: -1440.418 where: short stacking energy: -609.543 Base-Backbone interact. energy: 5.421 local terms energy: -639.900596 where: bonds (distance) C4'-P energy: -118.352 bonds (distance) P-C4' energy: -132.290 flat angles C4'-P-C4' energy: -152.981 flat angles P-C4'-P energy: -104.618 tors. eta vs tors. theta energy: -131.660 Dist. restrs. and SS energy: -180.000 (S_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: 321 Temperature: 1.300000 Total energy: -1761.892665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.892665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.092665 (E_RNA) where: Base-Base interactions energy: -998.984 where: short stacking energy: -462.156 Base-Backbone interact. energy: 0.056 local terms energy: -581.163972 where: bonds (distance) C4'-P energy: -134.410 bonds (distance) P-C4' energy: -151.884 flat angles C4'-P-C4' energy: -143.417 flat angles P-C4'-P energy: -81.559 tors. eta vs tors. theta energy: -69.893 Dist. restrs. and SS energy: -181.800 (S_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: 321 Temperature: 1.350000 Total energy: -1395.252871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1395.252871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1211.652871 (E_RNA) where: Base-Base interactions energy: -707.508 where: short stacking energy: -335.279 Base-Backbone interact. energy: 2.649 local terms energy: -506.793721 where: bonds (distance) C4'-P energy: -134.446 bonds (distance) P-C4' energy: -137.036 flat angles C4'-P-C4' energy: -129.724 flat angles P-C4'-P energy: -67.677 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: -183.600 (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: 322 Temperature: 0.900000 Total energy: -3335.860685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3335.860685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.260685 (E_RNA) where: Base-Base interactions energy: -2216.786 where: short stacking energy: -952.599 Base-Backbone interact. energy: -2.296 local terms energy: -933.179188 where: bonds (distance) C4'-P energy: -165.348 bonds (distance) P-C4' energy: -165.540 flat angles C4'-P-C4' energy: -202.580 flat angles P-C4'-P energy: -129.633 tors. eta vs tors. theta energy: -270.079 Dist. restrs. and SS energy: -183.600 (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: 322 Temperature: 0.950000 Total energy: -3164.981973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.981973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.981973 (E_RNA) where: Base-Base interactions energy: -2095.974 where: short stacking energy: -889.495 Base-Backbone interact. energy: -4.364 local terms energy: -884.644294 where: bonds (distance) C4'-P energy: -144.821 bonds (distance) P-C4' energy: -154.629 flat angles C4'-P-C4' energy: -196.027 flat angles P-C4'-P energy: -122.991 tors. eta vs tors. theta energy: -266.176 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -3042.245140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.245140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2864.045140 (E_RNA) where: Base-Base interactions energy: -2027.101 where: short stacking energy: -861.240 Base-Backbone interact. energy: -5.166 local terms energy: -831.778134 where: bonds (distance) C4'-P energy: -143.829 bonds (distance) P-C4' energy: -159.591 flat angles C4'-P-C4' energy: -174.179 flat angles P-C4'-P energy: -118.150 tors. eta vs tors. theta energy: -236.030 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2905.244295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2905.244295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.044295 (E_RNA) where: Base-Base interactions energy: -1922.813 where: short stacking energy: -821.441 Base-Backbone interact. energy: -4.318 local terms energy: -799.913256 where: bonds (distance) C4'-P energy: -139.249 bonds (distance) P-C4' energy: -150.100 flat angles C4'-P-C4' energy: -179.276 flat angles P-C4'-P energy: -101.671 tors. eta vs tors. theta energy: -229.618 Dist. restrs. and SS energy: -178.200 (S_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: 322 Temperature: 1.100000 Total energy: -2751.735426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.735426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.535426 (E_RNA) where: Base-Base interactions energy: -1795.624 where: short stacking energy: -762.908 Base-Backbone interact. energy: 0.400 local terms energy: -796.311580 where: bonds (distance) C4'-P energy: -127.184 bonds (distance) P-C4' energy: -167.377 flat angles C4'-P-C4' energy: -173.576 flat angles P-C4'-P energy: -117.665 tors. eta vs tors. theta energy: -210.509 Dist. restrs. and SS energy: -160.200 (S_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: 322 Temperature: 1.150000 Total energy: -2677.385961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.385961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.185961 (E_RNA) where: Base-Base interactions energy: -1741.262 where: short stacking energy: -751.898 Base-Backbone interact. energy: -3.687 local terms energy: -754.236734 where: bonds (distance) C4'-P energy: -144.027 bonds (distance) P-C4' energy: -136.980 flat angles C4'-P-C4' energy: -163.703 flat angles P-C4'-P energy: -114.086 tors. eta vs tors. theta energy: -195.442 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2481.803016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.803016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.603016 (E_RNA) where: Base-Base interactions energy: -1598.978 where: short stacking energy: -688.934 Base-Backbone interact. energy: -0.524 local terms energy: -704.100741 where: bonds (distance) C4'-P energy: -142.611 bonds (distance) P-C4' energy: -125.406 flat angles C4'-P-C4' energy: -164.902 flat angles P-C4'-P energy: -100.109 tors. eta vs tors. theta energy: -171.072 Dist. restrs. and SS energy: -178.200 (S_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: 322 Temperature: 1.250000 Total energy: -2334.665369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.665369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.065369 (E_RNA) where: Base-Base interactions energy: -1491.264 where: short stacking energy: -631.802 Base-Backbone interact. energy: -2.244 local terms energy: -657.556687 where: bonds (distance) C4'-P energy: -128.836 bonds (distance) P-C4' energy: -124.557 flat angles C4'-P-C4' energy: -152.051 flat angles P-C4'-P energy: -85.726 tors. eta vs tors. theta energy: -166.387 Dist. restrs. and SS energy: -183.600 (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: 322 Temperature: 1.300000 Total energy: -1749.871549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.871549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.071549 (E_RNA) where: Base-Base interactions energy: -993.510 where: short stacking energy: -443.161 Base-Backbone interact. energy: 7.636 local terms energy: -582.197873 where: bonds (distance) C4'-P energy: -137.566 bonds (distance) P-C4' energy: -146.908 flat angles C4'-P-C4' energy: -140.973 flat angles P-C4'-P energy: -82.924 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: -181.800 (S_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: 322 Temperature: 1.350000 Total energy: -1432.219706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.219706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1246.819706 (E_RNA) where: Base-Base interactions energy: -763.228 where: short stacking energy: -362.180 Base-Backbone interact. energy: 2.462 local terms energy: -486.053734 where: bonds (distance) C4'-P energy: -116.136 bonds (distance) P-C4' energy: -145.173 flat angles C4'-P-C4' energy: -130.010 flat angles P-C4'-P energy: -81.323 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -3315.346542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3315.346542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.746542 (E_RNA) where: Base-Base interactions energy: -2184.078 where: short stacking energy: -933.681 Base-Backbone interact. energy: -5.747 local terms energy: -941.921847 where: bonds (distance) C4'-P energy: -166.102 bonds (distance) P-C4' energy: -167.786 flat angles C4'-P-C4' energy: -198.749 flat angles P-C4'-P energy: -131.026 tors. eta vs tors. theta energy: -278.259 Dist. restrs. and SS energy: -183.600 (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: 323 Temperature: 0.950000 Total energy: -3166.767478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.767478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.967478 (E_RNA) where: Base-Base interactions energy: -2109.020 where: short stacking energy: -893.822 Base-Backbone interact. energy: -4.085 local terms energy: -880.862104 where: bonds (distance) C4'-P energy: -147.043 bonds (distance) P-C4' energy: -162.436 flat angles C4'-P-C4' energy: -178.188 flat angles P-C4'-P energy: -144.439 tors. eta vs tors. theta energy: -248.757 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -3022.894446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.894446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.694446 (E_RNA) where: Base-Base interactions energy: -1975.207 where: short stacking energy: -859.563 Base-Backbone interact. energy: -6.605 local terms energy: -862.882009 where: bonds (distance) C4'-P energy: -164.378 bonds (distance) P-C4' energy: -149.697 flat angles C4'-P-C4' energy: -175.070 flat angles P-C4'-P energy: -126.023 tors. eta vs tors. theta energy: -247.714 Dist. restrs. and SS energy: -178.200 (S_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: 323 Temperature: 1.050000 Total energy: -2872.610660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2872.610660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.810660 (E_RNA) where: Base-Base interactions energy: -1892.903 where: short stacking energy: -794.155 Base-Backbone interact. energy: -2.735 local terms energy: -813.172545 where: bonds (distance) C4'-P energy: -142.905 bonds (distance) P-C4' energy: -161.506 flat angles C4'-P-C4' energy: -174.988 flat angles P-C4'-P energy: -129.062 tors. eta vs tors. theta energy: -204.711 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2869.914408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2869.914408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.714408 (E_RNA) where: Base-Base interactions energy: -1878.776 where: short stacking energy: -796.581 Base-Backbone interact. energy: -4.369 local terms energy: -808.569541 where: bonds (distance) C4'-P energy: -140.861 bonds (distance) P-C4' energy: -153.351 flat angles C4'-P-C4' energy: -167.793 flat angles P-C4'-P energy: -114.875 tors. eta vs tors. theta energy: -231.689 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2751.946110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.746110 (E_RNA) where: Base-Base interactions energy: -1806.367 where: short stacking energy: -785.420 Base-Backbone interact. energy: -0.269 local terms energy: -767.109519 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -152.103 flat angles C4'-P-C4' energy: -173.669 flat angles P-C4'-P energy: -106.806 tors. eta vs tors. theta energy: -210.627 Dist. restrs. and SS energy: -178.200 (S_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: 323 Temperature: 1.200000 Total energy: -2518.856070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.856070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.256070 (E_RNA) where: Base-Base interactions energy: -1624.716 where: short stacking energy: -701.491 Base-Backbone interact. energy: 3.741 local terms energy: -714.280972 where: bonds (distance) C4'-P energy: -129.930 bonds (distance) P-C4' energy: -136.170 flat angles C4'-P-C4' energy: -171.814 flat angles P-C4'-P energy: -101.918 tors. eta vs tors. theta energy: -174.448 Dist. restrs. and SS energy: -183.600 (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: 323 Temperature: 1.250000 Total energy: -2336.314899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.314899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.714899 (E_RNA) where: Base-Base interactions energy: -1481.267 where: short stacking energy: -633.292 Base-Backbone interact. energy: -2.255 local terms energy: -669.193512 where: bonds (distance) C4'-P energy: -137.033 bonds (distance) P-C4' energy: -123.609 flat angles C4'-P-C4' energy: -148.054 flat angles P-C4'-P energy: -101.778 tors. eta vs tors. theta energy: -158.720 Dist. restrs. and SS energy: -183.600 (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: 323 Temperature: 1.300000 Total energy: -1792.208055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.208055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.608055 (E_RNA) where: Base-Base interactions energy: -1029.423 where: short stacking energy: -482.368 Base-Backbone interact. energy: -1.116 local terms energy: -578.068220 where: bonds (distance) C4'-P energy: -120.838 bonds (distance) P-C4' energy: -129.617 flat angles C4'-P-C4' energy: -135.717 flat angles P-C4'-P energy: -93.054 tors. eta vs tors. theta energy: -98.843 Dist. restrs. and SS energy: -183.600 (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: 323 Temperature: 1.350000 Total energy: -1434.780193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.780193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.580193 (E_RNA) where: Base-Base interactions energy: -740.155 where: short stacking energy: -355.631 Base-Backbone interact. energy: -1.898 local terms energy: -505.527456 where: bonds (distance) C4'-P energy: -113.385 bonds (distance) P-C4' energy: -134.102 flat angles C4'-P-C4' energy: -113.736 flat angles P-C4'-P energy: -96.999 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -3319.834015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3319.834015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.634015 (E_RNA) where: Base-Base interactions energy: -2199.058 where: short stacking energy: -907.409 Base-Backbone interact. energy: 4.245 local terms energy: -937.820470 where: bonds (distance) C4'-P energy: -164.960 bonds (distance) P-C4' energy: -162.863 flat angles C4'-P-C4' energy: -196.364 flat angles P-C4'-P energy: -142.167 tors. eta vs tors. theta energy: -271.467 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -3189.117017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.117017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.117017 (E_RNA) where: Base-Base interactions energy: -2129.519 where: short stacking energy: -895.324 Base-Backbone interact. energy: -1.762 local terms energy: -877.836125 where: bonds (distance) C4'-P energy: -166.748 bonds (distance) P-C4' energy: -142.067 flat angles C4'-P-C4' energy: -187.687 flat angles P-C4'-P energy: -132.969 tors. eta vs tors. theta energy: -248.365 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -3031.712327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.712327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.512327 (E_RNA) where: Base-Base interactions energy: -2000.877 where: short stacking energy: -831.286 Base-Backbone interact. energy: -1.465 local terms energy: -851.170407 where: bonds (distance) C4'-P energy: -163.799 bonds (distance) P-C4' energy: -158.428 flat angles C4'-P-C4' energy: -160.644 flat angles P-C4'-P energy: -125.810 tors. eta vs tors. theta energy: -242.489 Dist. restrs. and SS energy: -178.200 (S_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: 324 Temperature: 1.050000 Total energy: -2888.224843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2888.224843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.024843 (E_RNA) where: Base-Base interactions energy: -1931.129 where: short stacking energy: -814.827 Base-Backbone interact. energy: -4.117 local terms energy: -792.779478 where: bonds (distance) C4'-P energy: -145.208 bonds (distance) P-C4' energy: -150.048 flat angles C4'-P-C4' energy: -167.682 flat angles P-C4'-P energy: -115.593 tors. eta vs tors. theta energy: -214.248 Dist. restrs. and SS energy: -160.200 (S_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: 324 Temperature: 1.100000 Total energy: -2892.926444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2892.926444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.126444 (E_RNA) where: Base-Base interactions energy: -1891.588 where: short stacking energy: -783.048 Base-Backbone interact. energy: -1.499 local terms energy: -827.039417 where: bonds (distance) C4'-P energy: -142.867 bonds (distance) P-C4' energy: -168.071 flat angles C4'-P-C4' energy: -186.496 flat angles P-C4'-P energy: -108.056 tors. eta vs tors. theta energy: -221.548 Dist. restrs. and SS energy: -172.800 (S_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: 324 Temperature: 1.150000 Total energy: -2707.567333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.567333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.967333 (E_RNA) where: Base-Base interactions energy: -1784.670 where: short stacking energy: -745.983 Base-Backbone interact. energy: 3.854 local terms energy: -752.150920 where: bonds (distance) C4'-P energy: -143.570 bonds (distance) P-C4' energy: -133.957 flat angles C4'-P-C4' energy: -159.381 flat angles P-C4'-P energy: -106.535 tors. eta vs tors. theta energy: -208.707 Dist. restrs. and SS energy: -174.600 (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: 324 Temperature: 1.200000 Total energy: -2550.601763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.601763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.001763 (E_RNA) where: Base-Base interactions energy: -1653.077 where: short stacking energy: -729.859 Base-Backbone interact. energy: 2.078 local terms energy: -716.002775 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -129.861 flat angles C4'-P-C4' energy: -162.097 flat angles P-C4'-P energy: -103.653 tors. eta vs tors. theta energy: -184.682 Dist. restrs. and SS energy: -183.600 (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: 324 Temperature: 1.250000 Total energy: -2270.592010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.592010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.392010 (E_RNA) where: Base-Base interactions energy: -1422.383 where: short stacking energy: -596.737 Base-Backbone interact. energy: -3.106 local terms energy: -666.903549 where: bonds (distance) C4'-P energy: -130.675 bonds (distance) P-C4' energy: -147.401 flat angles C4'-P-C4' energy: -152.477 flat angles P-C4'-P energy: -81.856 tors. eta vs tors. theta energy: -154.495 Dist. restrs. and SS energy: -178.200 (S_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: 324 Temperature: 1.300000 Total energy: -1834.734780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.734780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.934780 (E_RNA) where: Base-Base interactions energy: -1049.360 where: short stacking energy: -484.200 Base-Backbone interact. energy: -0.424 local terms energy: -603.151254 where: bonds (distance) C4'-P energy: -148.862 bonds (distance) P-C4' energy: -142.515 flat angles C4'-P-C4' energy: -141.455 flat angles P-C4'-P energy: -75.787 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: -181.800 (S_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: 324 Temperature: 1.350000 Total energy: -1443.399587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.399587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.199587 (E_RNA) where: Base-Base interactions energy: -757.397 where: short stacking energy: -353.843 Base-Backbone interact. energy: 2.040 local terms energy: -500.842223 where: bonds (distance) C4'-P energy: -143.922 bonds (distance) P-C4' energy: -111.131 flat angles C4'-P-C4' energy: -145.825 flat angles P-C4'-P energy: -74.136 tors. eta vs tors. theta energy: -25.828 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -3333.963142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3333.963142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.563142 (E_RNA) where: Base-Base interactions energy: -2217.116 where: short stacking energy: -937.406 Base-Backbone interact. energy: 3.323 local terms energy: -934.770346 where: bonds (distance) C4'-P energy: -169.947 bonds (distance) P-C4' energy: -154.796 flat angles C4'-P-C4' energy: -190.382 flat angles P-C4'-P energy: -145.025 tors. eta vs tors. theta energy: -274.620 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -3183.647852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.647852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.247852 (E_RNA) where: Base-Base interactions energy: -2115.591 where: short stacking energy: -901.993 Base-Backbone interact. energy: -1.902 local terms energy: -889.754408 where: bonds (distance) C4'-P energy: -150.118 bonds (distance) P-C4' energy: -156.190 flat angles C4'-P-C4' energy: -197.510 flat angles P-C4'-P energy: -127.811 tors. eta vs tors. theta energy: -258.126 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -3002.658271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.658271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.058271 (E_RNA) where: Base-Base interactions energy: -1977.490 where: short stacking energy: -834.275 Base-Backbone interact. energy: -3.382 local terms energy: -847.186762 where: bonds (distance) C4'-P energy: -160.479 bonds (distance) P-C4' energy: -160.039 flat angles C4'-P-C4' energy: -175.262 flat angles P-C4'-P energy: -115.814 tors. eta vs tors. theta energy: -235.593 Dist. restrs. and SS energy: -174.600 (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: 325 Temperature: 1.050000 Total energy: -2927.894953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.894953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.494953 (E_RNA) where: Base-Base interactions energy: -1914.763 where: short stacking energy: -811.066 Base-Backbone interact. energy: -3.636 local terms energy: -833.096395 where: bonds (distance) C4'-P energy: -142.062 bonds (distance) P-C4' energy: -167.631 flat angles C4'-P-C4' energy: -184.858 flat angles P-C4'-P energy: -112.029 tors. eta vs tors. theta energy: -226.517 Dist. restrs. and SS energy: -176.400 (S_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: 325 Temperature: 1.100000 Total energy: -2754.840048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.840048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.440048 (E_RNA) where: Base-Base interactions energy: -1845.632 where: short stacking energy: -787.489 Base-Backbone interact. energy: -0.817 local terms energy: -749.991244 where: bonds (distance) C4'-P energy: -136.363 bonds (distance) P-C4' energy: -135.617 flat angles C4'-P-C4' energy: -160.722 flat angles P-C4'-P energy: -109.617 tors. eta vs tors. theta energy: -207.672 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2691.544428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.544428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.344428 (E_RNA) where: Base-Base interactions energy: -1746.260 where: short stacking energy: -740.597 Base-Backbone interact. energy: -3.584 local terms energy: -763.499865 where: bonds (distance) C4'-P energy: -149.530 bonds (distance) P-C4' energy: -137.742 flat angles C4'-P-C4' energy: -150.160 flat angles P-C4'-P energy: -122.999 tors. eta vs tors. theta energy: -203.069 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2521.604698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.604698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.804698 (E_RNA) where: Base-Base interactions energy: -1608.388 where: short stacking energy: -681.128 Base-Backbone interact. energy: 2.289 local terms energy: -733.705756 where: bonds (distance) C4'-P energy: -120.545 bonds (distance) P-C4' energy: -146.720 flat angles C4'-P-C4' energy: -162.354 flat angles P-C4'-P energy: -119.340 tors. eta vs tors. theta energy: -184.747 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -2216.920137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.920137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.520137 (E_RNA) where: Base-Base interactions energy: -1408.079 where: short stacking energy: -649.459 Base-Backbone interact. energy: 1.156 local terms energy: -624.596749 where: bonds (distance) C4'-P energy: -110.836 bonds (distance) P-C4' energy: -134.054 flat angles C4'-P-C4' energy: -145.335 flat angles P-C4'-P energy: -84.864 tors. eta vs tors. theta energy: -149.508 Dist. restrs. and SS energy: -185.400 (S_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: 325 Temperature: 1.300000 Total energy: -1793.064025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.064025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.664025 (E_RNA) where: Base-Base interactions energy: -1067.299 where: short stacking energy: -470.419 Base-Backbone interact. energy: 2.548 local terms energy: -542.913127 where: bonds (distance) C4'-P energy: -127.737 bonds (distance) P-C4' energy: -127.783 flat angles C4'-P-C4' energy: -122.107 flat angles P-C4'-P energy: -65.393 tors. eta vs tors. theta energy: -99.893 Dist. restrs. and SS energy: -185.400 (S_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: 325 Temperature: 1.350000 Total energy: -1434.755383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1434.755383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.355383 (E_RNA) where: Base-Base interactions energy: -775.529 where: short stacking energy: -380.187 Base-Backbone interact. energy: 1.070 local terms energy: -474.896626 where: bonds (distance) C4'-P energy: -98.976 bonds (distance) P-C4' energy: -122.056 flat angles C4'-P-C4' energy: -118.335 flat angles P-C4'-P energy: -84.635 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -3289.731830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3289.731830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3106.131830 (E_RNA) where: Base-Base interactions energy: -2211.980 where: short stacking energy: -919.030 Base-Backbone interact. energy: -2.978 local terms energy: -891.173198 where: bonds (distance) C4'-P energy: -161.925 bonds (distance) P-C4' energy: -159.510 flat angles C4'-P-C4' energy: -200.022 flat angles P-C4'-P energy: -112.461 tors. eta vs tors. theta energy: -257.256 Dist. restrs. and SS energy: -183.600 (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: 326 Temperature: 0.950000 Total energy: -3182.549634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3182.549634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.149634 (E_RNA) where: Base-Base interactions energy: -2088.943 where: short stacking energy: -901.943 Base-Backbone interact. energy: -4.547 local terms energy: -912.659868 where: bonds (distance) C4'-P energy: -169.560 bonds (distance) P-C4' energy: -158.798 flat angles C4'-P-C4' energy: -195.491 flat angles P-C4'-P energy: -127.946 tors. eta vs tors. theta energy: -260.865 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -3068.331618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.331618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2890.131618 (E_RNA) where: Base-Base interactions energy: -2006.370 where: short stacking energy: -827.795 Base-Backbone interact. energy: -6.626 local terms energy: -877.135746 where: bonds (distance) C4'-P energy: -168.441 bonds (distance) P-C4' energy: -165.438 flat angles C4'-P-C4' energy: -183.306 flat angles P-C4'-P energy: -121.005 tors. eta vs tors. theta energy: -238.946 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2958.312487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.312487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.712487 (E_RNA) where: Base-Base interactions energy: -1968.783 where: short stacking energy: -805.730 Base-Backbone interact. energy: -0.048 local terms energy: -814.881465 where: bonds (distance) C4'-P energy: -135.388 bonds (distance) P-C4' energy: -151.692 flat angles C4'-P-C4' energy: -179.836 flat angles P-C4'-P energy: -120.700 tors. eta vs tors. theta energy: -227.266 Dist. restrs. and SS energy: -174.600 (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: 326 Temperature: 1.100000 Total energy: -2735.430006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.430006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.630006 (E_RNA) where: Base-Base interactions energy: -1803.180 where: short stacking energy: -745.659 Base-Backbone interact. energy: -0.305 local terms energy: -768.145011 where: bonds (distance) C4'-P energy: -148.940 bonds (distance) P-C4' energy: -147.913 flat angles C4'-P-C4' energy: -183.439 flat angles P-C4'-P energy: -100.632 tors. eta vs tors. theta energy: -187.221 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2684.818019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.818019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.418019 (E_RNA) where: Base-Base interactions energy: -1787.844 where: short stacking energy: -755.758 Base-Backbone interact. energy: -4.676 local terms energy: -715.897544 where: bonds (distance) C4'-P energy: -109.202 bonds (distance) P-C4' energy: -132.261 flat angles C4'-P-C4' energy: -165.908 flat angles P-C4'-P energy: -103.895 tors. eta vs tors. theta energy: -204.631 Dist. restrs. and SS energy: -176.400 (S_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: -2451.167682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.167682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.967682 (E_RNA) where: Base-Base interactions energy: -1541.460 where: short stacking energy: -628.751 Base-Backbone interact. energy: -4.417 local terms energy: -718.090444 where: bonds (distance) C4'-P energy: -152.325 bonds (distance) P-C4' energy: -128.653 flat angles C4'-P-C4' energy: -157.096 flat angles P-C4'-P energy: -106.486 tors. eta vs tors. theta energy: -173.531 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2233.759381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.759381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.159381 (E_RNA) where: Base-Base interactions energy: -1431.434 where: short stacking energy: -612.059 Base-Backbone interact. energy: -3.598 local terms energy: -615.127656 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -132.520 flat angles C4'-P-C4' energy: -123.895 flat angles P-C4'-P energy: -94.333 tors. eta vs tors. theta energy: -149.606 Dist. restrs. and SS energy: -183.600 (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: 326 Temperature: 1.300000 Total energy: -1757.468791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.468791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.868791 (E_RNA) where: Base-Base interactions energy: -1008.684 where: short stacking energy: -461.001 Base-Backbone interact. energy: 12.074 local terms energy: -577.258414 where: bonds (distance) C4'-P energy: -121.625 bonds (distance) P-C4' energy: -145.927 flat angles C4'-P-C4' energy: -153.771 flat angles P-C4'-P energy: -83.189 tors. eta vs tors. theta energy: -72.746 Dist. restrs. and SS energy: -183.600 (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: 326 Temperature: 1.350000 Total energy: -1508.162512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.162512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.362512 (E_RNA) where: Base-Base interactions energy: -786.485 where: short stacking energy: -385.240 Base-Backbone interact. energy: -0.162 local terms energy: -539.715223 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -149.585 flat angles C4'-P-C4' energy: -119.917 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -3299.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3299.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3112.243238 (E_RNA) where: Base-Base interactions energy: -2192.532 where: short stacking energy: -890.381 Base-Backbone interact. energy: -1.276 local terms energy: -918.435384 where: bonds (distance) C4'-P energy: -178.451 bonds (distance) P-C4' energy: -170.077 flat angles C4'-P-C4' energy: -191.117 flat angles P-C4'-P energy: -128.109 tors. eta vs tors. theta energy: -250.682 Dist. restrs. and SS energy: -187.200 (S_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: 327 Temperature: 0.950000 Total energy: -3176.705184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.705184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3000.305184 (E_RNA) where: Base-Base interactions energy: -2137.275 where: short stacking energy: -899.778 Base-Backbone interact. energy: -4.364 local terms energy: -858.665618 where: bonds (distance) C4'-P energy: -152.405 bonds (distance) P-C4' energy: -151.053 flat angles C4'-P-C4' energy: -185.965 flat angles P-C4'-P energy: -100.052 tors. eta vs tors. theta energy: -269.191 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -3039.196937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3039.196937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.796937 (E_RNA) where: Base-Base interactions energy: -2002.047 where: short stacking energy: -836.365 Base-Backbone interact. energy: -2.276 local terms energy: -858.473678 where: bonds (distance) C4'-P energy: -148.669 bonds (distance) P-C4' energy: -152.976 flat angles C4'-P-C4' energy: -181.319 flat angles P-C4'-P energy: -137.320 tors. eta vs tors. theta energy: -238.189 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2972.826648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.826648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.626648 (E_RNA) where: Base-Base interactions energy: -1968.989 where: short stacking energy: -843.265 Base-Backbone interact. energy: -0.672 local terms energy: -824.965707 where: bonds (distance) C4'-P energy: -144.766 bonds (distance) P-C4' energy: -134.518 flat angles C4'-P-C4' energy: -178.479 flat angles P-C4'-P energy: -131.272 tors. eta vs tors. theta energy: -235.930 Dist. restrs. and SS energy: -178.200 (S_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: 327 Temperature: 1.100000 Total energy: -2697.555973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.555973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.955973 (E_RNA) where: Base-Base interactions energy: -1762.164 where: short stacking energy: -748.194 Base-Backbone interact. energy: -1.836 local terms energy: -767.955114 where: bonds (distance) C4'-P energy: -130.285 bonds (distance) P-C4' energy: -147.047 flat angles C4'-P-C4' energy: -171.047 flat angles P-C4'-P energy: -123.200 tors. eta vs tors. theta energy: -196.377 Dist. restrs. and SS energy: -165.600 (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: 327 Temperature: 1.150000 Total energy: -2670.504271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.504271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.704271 (E_RNA) where: Base-Base interactions energy: -1746.095 where: short stacking energy: -745.993 Base-Backbone interact. energy: 0.565 local terms energy: -752.174104 where: bonds (distance) C4'-P energy: -121.794 bonds (distance) P-C4' energy: -143.512 flat angles C4'-P-C4' energy: -175.471 flat angles P-C4'-P energy: -115.745 tors. eta vs tors. theta energy: -195.652 Dist. restrs. and SS energy: -172.800 (S_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: -2463.882390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.882390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.482390 (E_RNA) where: Base-Base interactions energy: -1571.924 where: short stacking energy: -688.875 Base-Backbone interact. energy: -4.906 local terms energy: -701.652444 where: bonds (distance) C4'-P energy: -119.552 bonds (distance) P-C4' energy: -142.329 flat angles C4'-P-C4' energy: -173.997 flat angles P-C4'-P energy: -101.406 tors. eta vs tors. theta energy: -164.367 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2271.037683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.037683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.037683 (E_RNA) where: Base-Base interactions energy: -1438.332 where: short stacking energy: -615.647 Base-Backbone interact. energy: -2.316 local terms energy: -650.390051 where: bonds (distance) C4'-P energy: -117.854 bonds (distance) P-C4' energy: -134.732 flat angles C4'-P-C4' energy: -158.063 flat angles P-C4'-P energy: -79.717 tors. eta vs tors. theta energy: -160.025 Dist. restrs. and SS energy: -180.000 (S_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: -1785.311127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.311127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.711127 (E_RNA) where: Base-Base interactions energy: -1077.529 where: short stacking energy: -504.353 Base-Backbone interact. energy: 8.151 local terms energy: -532.332895 where: bonds (distance) C4'-P energy: -111.026 bonds (distance) P-C4' energy: -136.038 flat angles C4'-P-C4' energy: -129.779 flat angles P-C4'-P energy: -67.214 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: -183.600 (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: 327 Temperature: 1.350000 Total energy: -1420.949518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1420.949518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1237.349518 (E_RNA) where: Base-Base interactions energy: -747.102 where: short stacking energy: -374.112 Base-Backbone interact. energy: 1.890 local terms energy: -492.137066 where: bonds (distance) C4'-P energy: -137.044 bonds (distance) P-C4' energy: -109.331 flat angles C4'-P-C4' energy: -111.132 flat angles P-C4'-P energy: -85.058 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: -183.600 (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: 328 Temperature: 0.900000 Total energy: -3303.074962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3303.074962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3115.874962 (E_RNA) where: Base-Base interactions energy: -2199.134 where: short stacking energy: -915.171 Base-Backbone interact. energy: -2.850 local terms energy: -913.890760 where: bonds (distance) C4'-P energy: -157.701 bonds (distance) P-C4' energy: -173.265 flat angles C4'-P-C4' energy: -195.888 flat angles P-C4'-P energy: -128.782 tors. eta vs tors. theta energy: -258.254 Dist. restrs. and SS energy: -187.200 (S_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: 328 Temperature: 0.950000 Total energy: -3147.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.151720 (E_RNA) where: Base-Base interactions energy: -2083.919 where: short stacking energy: -870.907 Base-Backbone interact. energy: -2.903 local terms energy: -888.329028 where: bonds (distance) C4'-P energy: -167.198 bonds (distance) P-C4' energy: -169.553 flat angles C4'-P-C4' energy: -179.605 flat angles P-C4'-P energy: -119.158 tors. eta vs tors. theta energy: -252.814 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -3053.878195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.878195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.678195 (E_RNA) where: Base-Base interactions energy: -2014.750 where: short stacking energy: -870.778 Base-Backbone interact. energy: -1.071 local terms energy: -859.856626 where: bonds (distance) C4'-P energy: -166.974 bonds (distance) P-C4' energy: -147.027 flat angles C4'-P-C4' energy: -186.863 flat angles P-C4'-P energy: -116.324 tors. eta vs tors. theta energy: -242.668 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2988.666162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.666162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2814.066162 (E_RNA) where: Base-Base interactions energy: -1989.231 where: short stacking energy: -821.577 Base-Backbone interact. energy: -4.284 local terms energy: -820.551194 where: bonds (distance) C4'-P energy: -148.673 bonds (distance) P-C4' energy: -138.171 flat angles C4'-P-C4' energy: -184.653 flat angles P-C4'-P energy: -107.592 tors. eta vs tors. theta energy: -241.463 Dist. restrs. and SS energy: -174.600 (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: 328 Temperature: 1.100000 Total energy: -2728.069172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.069172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.269172 (E_RNA) where: Base-Base interactions energy: -1742.464 where: short stacking energy: -774.869 Base-Backbone interact. energy: -4.200 local terms energy: -817.605568 where: bonds (distance) C4'-P energy: -154.373 bonds (distance) P-C4' energy: -155.560 flat angles C4'-P-C4' energy: -168.401 flat angles P-C4'-P energy: -120.668 tors. eta vs tors. theta energy: -218.604 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2672.310815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.310815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.110815 (E_RNA) where: Base-Base interactions energy: -1704.191 where: short stacking energy: -756.872 Base-Backbone interact. energy: 0.024 local terms energy: -789.943297 where: bonds (distance) C4'-P energy: -153.424 bonds (distance) P-C4' energy: -141.577 flat angles C4'-P-C4' energy: -167.694 flat angles P-C4'-P energy: -110.444 tors. eta vs tors. theta energy: -216.804 Dist. restrs. and SS energy: -178.200 (S_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: 328 Temperature: 1.200000 Total energy: -2476.526478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.526478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.126478 (E_RNA) where: Base-Base interactions energy: -1588.846 where: short stacking energy: -656.954 Base-Backbone interact. energy: -3.783 local terms energy: -698.497256 where: bonds (distance) C4'-P energy: -127.351 bonds (distance) P-C4' energy: -143.076 flat angles C4'-P-C4' energy: -173.236 flat angles P-C4'-P energy: -92.855 tors. eta vs tors. theta energy: -161.979 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2235.660447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.660447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.460447 (E_RNA) where: Base-Base interactions energy: -1384.563 where: short stacking energy: -614.424 Base-Backbone interact. energy: -5.188 local terms energy: -658.709683 where: bonds (distance) C4'-P energy: -136.741 bonds (distance) P-C4' energy: -102.235 flat angles C4'-P-C4' energy: -156.351 flat angles P-C4'-P energy: -95.409 tors. eta vs tors. theta energy: -167.973 Dist. restrs. and SS energy: -187.200 (S_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: 328 Temperature: 1.300000 Total energy: -1831.626513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.626513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.626513 (E_RNA) where: Base-Base interactions energy: -1096.541 where: short stacking energy: -504.653 Base-Backbone interact. energy: -1.497 local terms energy: -553.588710 where: bonds (distance) C4'-P energy: -119.009 bonds (distance) P-C4' energy: -136.352 flat angles C4'-P-C4' energy: -130.005 flat angles P-C4'-P energy: -77.901 tors. eta vs tors. theta energy: -90.322 Dist. restrs. and SS energy: -180.000 (S_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: 328 Temperature: 1.350000 Total energy: -1426.089108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1426.089108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1244.289108 (E_RNA) where: Base-Base interactions energy: -745.055 where: short stacking energy: -360.770 Base-Backbone interact. energy: 3.202 local terms energy: -502.436511 where: bonds (distance) C4'-P energy: -136.930 bonds (distance) P-C4' energy: -107.701 flat angles C4'-P-C4' energy: -126.340 flat angles P-C4'-P energy: -83.472 tors. eta vs tors. theta energy: -47.994 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -3311.663371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.663371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3124.463371 (E_RNA) where: Base-Base interactions energy: -2201.091 where: short stacking energy: -907.818 Base-Backbone interact. energy: -3.076 local terms energy: -920.296737 where: bonds (distance) C4'-P energy: -168.225 bonds (distance) P-C4' energy: -173.168 flat angles C4'-P-C4' energy: -189.799 flat angles P-C4'-P energy: -131.186 tors. eta vs tors. theta energy: -257.918 Dist. restrs. and SS energy: -187.200 (S_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: 329 Temperature: 0.950000 Total energy: -3166.902983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.902983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.302983 (E_RNA) where: Base-Base interactions energy: -2107.788 where: short stacking energy: -900.664 Base-Backbone interact. energy: -1.415 local terms energy: -892.099961 where: bonds (distance) C4'-P energy: -149.868 bonds (distance) P-C4' energy: -169.414 flat angles C4'-P-C4' energy: -185.155 flat angles P-C4'-P energy: -137.416 tors. eta vs tors. theta energy: -250.247 Dist. restrs. and SS energy: -165.600 (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: 329 Temperature: 1.000000 Total energy: -3043.883515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3043.883515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2865.683515 (E_RNA) where: Base-Base interactions energy: -2006.807 where: short stacking energy: -864.041 Base-Backbone interact. energy: -2.638 local terms energy: -856.238177 where: bonds (distance) C4'-P energy: -141.648 bonds (distance) P-C4' energy: -176.318 flat angles C4'-P-C4' energy: -187.151 flat angles P-C4'-P energy: -127.505 tors. eta vs tors. theta energy: -223.616 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2933.776207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.776207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.576207 (E_RNA) where: Base-Base interactions energy: -1922.530 where: short stacking energy: -796.194 Base-Backbone interact. energy: 2.317 local terms energy: -835.362442 where: bonds (distance) C4'-P energy: -144.587 bonds (distance) P-C4' energy: -147.973 flat angles C4'-P-C4' energy: -190.293 flat angles P-C4'-P energy: -118.623 tors. eta vs tors. theta energy: -233.886 Dist. restrs. and SS energy: -178.200 (S_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: 329 Temperature: 1.100000 Total energy: -2759.533999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.533999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.533999 (E_RNA) where: Base-Base interactions energy: -1797.203 where: short stacking energy: -766.273 Base-Backbone interact. energy: 1.543 local terms energy: -801.874107 where: bonds (distance) C4'-P energy: -157.978 bonds (distance) P-C4' energy: -162.341 flat angles C4'-P-C4' energy: -169.834 flat angles P-C4'-P energy: -109.190 tors. eta vs tors. theta energy: -202.531 Dist. restrs. and SS energy: -162.000 (S_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: 329 Temperature: 1.150000 Total energy: -2753.097242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.097242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.297242 (E_RNA) where: Base-Base interactions energy: -1789.146 where: short stacking energy: -764.671 Base-Backbone interact. energy: -3.909 local terms energy: -787.242244 where: bonds (distance) C4'-P energy: -135.348 bonds (distance) P-C4' energy: -150.187 flat angles C4'-P-C4' energy: -177.126 flat angles P-C4'-P energy: -109.121 tors. eta vs tors. theta energy: -215.458 Dist. restrs. and SS energy: -172.800 (S_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: 329 Temperature: 1.200000 Total energy: -2372.528294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.528294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.128294 (E_RNA) where: Base-Base interactions energy: -1518.817 where: short stacking energy: -624.244 Base-Backbone interact. energy: 7.938 local terms energy: -676.249277 where: bonds (distance) C4'-P energy: -136.827 bonds (distance) P-C4' energy: -153.588 flat angles C4'-P-C4' energy: -142.473 flat angles P-C4'-P energy: -109.029 tors. eta vs tors. theta energy: -134.332 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2196.603436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.603436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.003436 (E_RNA) where: Base-Base interactions energy: -1356.309 where: short stacking energy: -598.186 Base-Backbone interact. energy: -2.188 local terms energy: -663.506285 where: bonds (distance) C4'-P energy: -129.975 bonds (distance) P-C4' energy: -149.464 flat angles C4'-P-C4' energy: -137.112 flat angles P-C4'-P energy: -89.747 tors. eta vs tors. theta energy: -157.208 Dist. restrs. and SS energy: -174.600 (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: 329 Temperature: 1.300000 Total energy: -1910.320518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.320518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.920518 (E_RNA) where: Base-Base interactions energy: -1153.076 where: short stacking energy: -509.356 Base-Backbone interact. energy: -1.477 local terms energy: -570.367288 where: bonds (distance) C4'-P energy: -126.250 bonds (distance) P-C4' energy: -139.291 flat angles C4'-P-C4' energy: -138.124 flat angles P-C4'-P energy: -60.459 tors. eta vs tors. theta energy: -106.243 Dist. restrs. and SS energy: -185.400 (S_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: 329 Temperature: 1.350000 Total energy: -1448.966745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.966745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1263.566745 (E_RNA) where: Base-Base interactions energy: -766.946 where: short stacking energy: -387.025 Base-Backbone interact. energy: 0.482 local terms energy: -497.102643 where: bonds (distance) C4'-P energy: -130.223 bonds (distance) P-C4' energy: -164.664 flat angles C4'-P-C4' energy: -116.095 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -3304.823245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3304.823245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3117.623245 (E_RNA) where: Base-Base interactions energy: -2217.197 where: short stacking energy: -913.472 Base-Backbone interact. energy: 0.779 local terms energy: -901.205354 where: bonds (distance) C4'-P energy: -159.164 bonds (distance) P-C4' energy: -165.162 flat angles C4'-P-C4' energy: -181.108 flat angles P-C4'-P energy: -137.591 tors. eta vs tors. theta energy: -258.182 Dist. restrs. and SS energy: -187.200 (S_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: 330 Temperature: 0.950000 Total energy: -3224.205317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.205317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3051.405317 (E_RNA) where: Base-Base interactions energy: -2147.369 where: short stacking energy: -914.218 Base-Backbone interact. energy: 3.169 local terms energy: -907.204768 where: bonds (distance) C4'-P energy: -164.972 bonds (distance) P-C4' energy: -166.642 flat angles C4'-P-C4' energy: -187.114 flat angles P-C4'-P energy: -118.549 tors. eta vs tors. theta energy: -269.927 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3036.977006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.977006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.777006 (E_RNA) where: Base-Base interactions energy: -1999.290 where: short stacking energy: -834.206 Base-Backbone interact. energy: -1.022 local terms energy: -858.464780 where: bonds (distance) C4'-P energy: -160.768 bonds (distance) P-C4' energy: -153.413 flat angles C4'-P-C4' energy: -185.895 flat angles P-C4'-P energy: -120.979 tors. eta vs tors. theta energy: -237.410 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2886.701753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.701753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.101753 (E_RNA) where: Base-Base interactions energy: -1904.529 where: short stacking energy: -760.549 Base-Backbone interact. energy: -1.122 local terms energy: -806.451533 where: bonds (distance) C4'-P energy: -140.647 bonds (distance) P-C4' energy: -164.576 flat angles C4'-P-C4' energy: -179.765 flat angles P-C4'-P energy: -108.051 tors. eta vs tors. theta energy: -213.413 Dist. restrs. and SS energy: -174.600 (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: 330 Temperature: 1.100000 Total energy: -2761.113488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.113488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.513488 (E_RNA) where: Base-Base interactions energy: -1794.455 where: short stacking energy: -766.654 Base-Backbone interact. energy: -4.077 local terms energy: -796.981995 where: bonds (distance) C4'-P energy: -169.349 bonds (distance) P-C4' energy: -156.468 flat angles C4'-P-C4' energy: -158.494 flat angles P-C4'-P energy: -107.237 tors. eta vs tors. theta energy: -205.435 Dist. restrs. and SS energy: -165.600 (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: 330 Temperature: 1.150000 Total energy: -2645.463282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.463282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.263282 (E_RNA) where: Base-Base interactions energy: -1703.024 where: short stacking energy: -718.070 Base-Backbone interact. energy: -5.691 local terms energy: -758.548439 where: bonds (distance) C4'-P energy: -135.744 bonds (distance) P-C4' energy: -155.124 flat angles C4'-P-C4' energy: -169.666 flat angles P-C4'-P energy: -99.387 tors. eta vs tors. theta energy: -198.627 Dist. restrs. and SS energy: -178.200 (S_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: -2476.186076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.186076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.786076 (E_RNA) where: Base-Base interactions energy: -1585.848 where: short stacking energy: -661.642 Base-Backbone interact. energy: -2.266 local terms energy: -702.672734 where: bonds (distance) C4'-P energy: -142.791 bonds (distance) P-C4' energy: -149.833 flat angles C4'-P-C4' energy: -140.837 flat angles P-C4'-P energy: -100.417 tors. eta vs tors. theta energy: -168.794 Dist. restrs. and SS energy: -185.400 (S_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: 330 Temperature: 1.250000 Total energy: -2209.806705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.806705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.006705 (E_RNA) where: Base-Base interactions energy: -1367.563 where: short stacking energy: -600.939 Base-Backbone interact. energy: -3.255 local terms energy: -657.189195 where: bonds (distance) C4'-P energy: -139.931 bonds (distance) P-C4' energy: -133.304 flat angles C4'-P-C4' energy: -152.189 flat angles P-C4'-P energy: -93.888 tors. eta vs tors. theta energy: -137.877 Dist. restrs. and SS energy: -181.800 (S_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: -1843.391163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.391163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.591163 (E_RNA) where: Base-Base interactions energy: -1114.455 where: short stacking energy: -464.574 Base-Backbone interact. energy: 1.946 local terms energy: -549.081766 where: bonds (distance) C4'-P energy: -123.413 bonds (distance) P-C4' energy: -128.486 flat angles C4'-P-C4' energy: -118.930 flat angles P-C4'-P energy: -91.585 tors. eta vs tors. theta energy: -86.668 Dist. restrs. and SS energy: -181.800 (S_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: 330 Temperature: 1.350000 Total energy: -1447.287363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.287363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.087363 (E_RNA) where: Base-Base interactions energy: -748.206 where: short stacking energy: -388.047 Base-Backbone interact. energy: 5.108 local terms energy: -516.988735 where: bonds (distance) C4'-P energy: -138.225 bonds (distance) P-C4' energy: -123.777 flat angles C4'-P-C4' energy: -129.399 flat angles P-C4'-P energy: -87.765 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -3339.428099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3339.428099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.228099 (E_RNA) where: Base-Base interactions energy: -2234.454 where: short stacking energy: -905.202 Base-Backbone interact. energy: -7.042 local terms energy: -910.731263 where: bonds (distance) C4'-P energy: -172.910 bonds (distance) P-C4' energy: -152.017 flat angles C4'-P-C4' energy: -199.802 flat angles P-C4'-P energy: -130.850 tors. eta vs tors. theta energy: -255.152 Dist. restrs. and SS energy: -187.200 (S_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: 331 Temperature: 0.950000 Total energy: -3203.614136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.614136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.014136 (E_RNA) where: Base-Base interactions energy: -2149.133 where: short stacking energy: -912.220 Base-Backbone interact. energy: -2.741 local terms energy: -877.140057 where: bonds (distance) C4'-P energy: -163.084 bonds (distance) P-C4' energy: -154.916 flat angles C4'-P-C4' energy: -188.768 flat angles P-C4'-P energy: -107.883 tors. eta vs tors. theta energy: -262.489 Dist. restrs. and SS energy: -174.600 (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: -3042.467313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.467313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.067313 (E_RNA) where: Base-Base interactions energy: -2012.875 where: short stacking energy: -856.023 Base-Backbone interact. energy: -4.309 local terms energy: -848.883400 where: bonds (distance) C4'-P energy: -151.422 bonds (distance) P-C4' energy: -165.828 flat angles C4'-P-C4' energy: -175.361 flat angles P-C4'-P energy: -126.471 tors. eta vs tors. theta energy: -229.800 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2831.436358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.436358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.436358 (E_RNA) where: Base-Base interactions energy: -1842.489 where: short stacking energy: -788.172 Base-Backbone interact. energy: -3.386 local terms energy: -805.560880 where: bonds (distance) C4'-P energy: -148.665 bonds (distance) P-C4' energy: -150.651 flat angles C4'-P-C4' energy: -189.805 flat angles P-C4'-P energy: -109.257 tors. eta vs tors. theta energy: -207.182 Dist. restrs. and SS energy: -180.000 (S_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: 331 Temperature: 1.100000 Total energy: -2746.664686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2746.664686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.864686 (E_RNA) where: Base-Base interactions energy: -1813.238 where: short stacking energy: -773.710 Base-Backbone interact. energy: -3.696 local terms energy: -765.930754 where: bonds (distance) C4'-P energy: -159.267 bonds (distance) P-C4' energy: -133.171 flat angles C4'-P-C4' energy: -167.589 flat angles P-C4'-P energy: -98.669 tors. eta vs tors. theta energy: -207.234 Dist. restrs. and SS energy: -163.800 (S_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: 331 Temperature: 1.150000 Total energy: -2636.505089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.505089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.705089 (E_RNA) where: Base-Base interactions energy: -1713.043 where: short stacking energy: -742.577 Base-Backbone interact. energy: -5.966 local terms energy: -744.696566 where: bonds (distance) C4'-P energy: -127.242 bonds (distance) P-C4' energy: -139.660 flat angles C4'-P-C4' energy: -146.307 flat angles P-C4'-P energy: -121.306 tors. eta vs tors. theta energy: -210.181 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2376.088844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.088844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.488844 (E_RNA) where: Base-Base interactions energy: -1529.762 where: short stacking energy: -632.526 Base-Backbone interact. energy: 3.702 local terms energy: -666.428028 where: bonds (distance) C4'-P energy: -136.804 bonds (distance) P-C4' energy: -127.193 flat angles C4'-P-C4' energy: -150.129 flat angles P-C4'-P energy: -95.066 tors. eta vs tors. theta energy: -157.236 Dist. restrs. and SS energy: -183.600 (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: 331 Temperature: 1.250000 Total energy: -2345.839883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.839883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.239883 (E_RNA) where: Base-Base interactions energy: -1474.111 where: short stacking energy: -618.977 Base-Backbone interact. energy: -1.496 local terms energy: -686.632203 where: bonds (distance) C4'-P energy: -122.558 bonds (distance) P-C4' energy: -125.429 flat angles C4'-P-C4' energy: -178.668 flat angles P-C4'-P energy: -109.429 tors. eta vs tors. theta energy: -150.549 Dist. restrs. and SS energy: -183.600 (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: 331 Temperature: 1.300000 Total energy: -1849.920582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.920582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.320582 (E_RNA) where: Base-Base interactions energy: -1098.650 where: short stacking energy: -492.450 Base-Backbone interact. energy: -0.831 local terms energy: -566.839434 where: bonds (distance) C4'-P energy: -125.359 bonds (distance) P-C4' energy: -121.912 flat angles C4'-P-C4' energy: -133.830 flat angles P-C4'-P energy: -90.963 tors. eta vs tors. theta energy: -94.775 Dist. restrs. and SS energy: -183.600 (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: 331 Temperature: 1.350000 Total energy: -1423.409374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1423.409374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1241.609374 (E_RNA) where: Base-Base interactions energy: -749.073 where: short stacking energy: -358.959 Base-Backbone interact. energy: 5.148 local terms energy: -497.684317 where: bonds (distance) C4'-P energy: -113.618 bonds (distance) P-C4' energy: -136.979 flat angles C4'-P-C4' energy: -133.756 flat angles P-C4'-P energy: -70.246 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -3332.589843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3332.589843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.189843 (E_RNA) where: Base-Base interactions energy: -2209.824 where: short stacking energy: -906.042 Base-Backbone interact. energy: -7.544 local terms energy: -929.822472 where: bonds (distance) C4'-P energy: -176.787 bonds (distance) P-C4' energy: -160.201 flat angles C4'-P-C4' energy: -199.585 flat angles P-C4'-P energy: -123.063 tors. eta vs tors. theta energy: -270.186 Dist. restrs. and SS energy: -185.400 (S_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: 332 Temperature: 0.950000 Total energy: -3172.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.016231 (E_RNA) where: Base-Base interactions energy: -2131.464 where: short stacking energy: -906.162 Base-Backbone interact. energy: -1.400 local terms energy: -863.152220 where: bonds (distance) C4'-P energy: -148.860 bonds (distance) P-C4' energy: -153.348 flat angles C4'-P-C4' energy: -187.223 flat angles P-C4'-P energy: -120.241 tors. eta vs tors. theta energy: -253.480 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -3021.762129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.762129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.362129 (E_RNA) where: Base-Base interactions energy: -1979.742 where: short stacking energy: -848.079 Base-Backbone interact. energy: -2.888 local terms energy: -862.732661 where: bonds (distance) C4'-P energy: -155.180 bonds (distance) P-C4' energy: -166.207 flat angles C4'-P-C4' energy: -185.360 flat angles P-C4'-P energy: -120.659 tors. eta vs tors. theta energy: -235.326 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2879.549603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2879.549603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.349603 (E_RNA) where: Base-Base interactions energy: -1910.385 where: short stacking energy: -801.251 Base-Backbone interact. energy: -0.889 local terms energy: -790.075046 where: bonds (distance) C4'-P energy: -139.354 bonds (distance) P-C4' energy: -149.294 flat angles C4'-P-C4' energy: -171.338 flat angles P-C4'-P energy: -116.538 tors. eta vs tors. theta energy: -213.551 Dist. restrs. and SS energy: -178.200 (S_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: 332 Temperature: 1.100000 Total energy: -2750.081154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.081154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.281154 (E_RNA) where: Base-Base interactions energy: -1812.867 where: short stacking energy: -772.184 Base-Backbone interact. energy: 0.022 local terms energy: -773.435677 where: bonds (distance) C4'-P energy: -157.452 bonds (distance) P-C4' energy: -133.686 flat angles C4'-P-C4' energy: -167.813 flat angles P-C4'-P energy: -113.094 tors. eta vs tors. theta energy: -201.391 Dist. restrs. and SS energy: -163.800 (S_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: 332 Temperature: 1.150000 Total energy: -2658.046021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.046021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.646021 (E_RNA) where: Base-Base interactions energy: -1710.256 where: short stacking energy: -721.149 Base-Backbone interact. energy: -1.729 local terms energy: -769.661354 where: bonds (distance) C4'-P energy: -124.385 bonds (distance) P-C4' energy: -161.475 flat angles C4'-P-C4' energy: -179.509 flat angles P-C4'-P energy: -114.683 tors. eta vs tors. theta energy: -189.610 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2283.787953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.787953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.187953 (E_RNA) where: Base-Base interactions energy: -1434.532 where: short stacking energy: -597.097 Base-Backbone interact. energy: -2.362 local terms energy: -663.294406 where: bonds (distance) C4'-P energy: -137.720 bonds (distance) P-C4' energy: -157.457 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -82.609 tors. eta vs tors. theta energy: -145.419 Dist. restrs. and SS energy: -183.600 (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: 332 Temperature: 1.250000 Total energy: -2281.611527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.611527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.011527 (E_RNA) where: Base-Base interactions energy: -1439.821 where: short stacking energy: -574.940 Base-Backbone interact. energy: -5.039 local terms energy: -653.151837 where: bonds (distance) C4'-P energy: -132.757 bonds (distance) P-C4' energy: -135.698 flat angles C4'-P-C4' energy: -156.546 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -138.040 Dist. restrs. and SS energy: -183.600 (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: 332 Temperature: 1.300000 Total energy: -1872.138922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.138922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.338922 (E_RNA) where: Base-Base interactions energy: -1109.375 where: short stacking energy: -475.051 Base-Backbone interact. energy: -0.382 local terms energy: -580.582380 where: bonds (distance) C4'-P energy: -122.915 bonds (distance) P-C4' energy: -129.838 flat angles C4'-P-C4' energy: -154.625 flat angles P-C4'-P energy: -90.078 tors. eta vs tors. theta energy: -83.127 Dist. restrs. and SS energy: -181.800 (S_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: 332 Temperature: 1.350000 Total energy: -1432.831441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.831441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.231441 (E_RNA) where: Base-Base interactions energy: -750.942 where: short stacking energy: -373.375 Base-Backbone interact. energy: -2.789 local terms energy: -495.500372 where: bonds (distance) C4'-P energy: -127.671 bonds (distance) P-C4' energy: -136.559 flat angles C4'-P-C4' energy: -117.266 flat angles P-C4'-P energy: -76.306 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: -183.600 (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: 333 Temperature: 0.900000 Total energy: -3331.157993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3331.157993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.757993 (E_RNA) where: Base-Base interactions energy: -2241.133 where: short stacking energy: -937.812 Base-Backbone interact. energy: -6.554 local terms energy: -898.070863 where: bonds (distance) C4'-P energy: -149.015 bonds (distance) P-C4' energy: -164.873 flat angles C4'-P-C4' energy: -199.445 flat angles P-C4'-P energy: -123.871 tors. eta vs tors. theta energy: -260.866 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -3210.908421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.108421 (E_RNA) where: Base-Base interactions energy: -2172.058 where: short stacking energy: -904.147 Base-Backbone interact. energy: -1.147 local terms energy: -864.903684 where: bonds (distance) C4'-P energy: -139.648 bonds (distance) P-C4' energy: -156.958 flat angles C4'-P-C4' energy: -194.345 flat angles P-C4'-P energy: -119.590 tors. eta vs tors. theta energy: -254.362 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2996.142781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2996.142781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.542781 (E_RNA) where: Base-Base interactions energy: -1993.259 where: short stacking energy: -832.149 Base-Backbone interact. energy: -4.181 local terms energy: -824.102831 where: bonds (distance) C4'-P energy: -122.610 bonds (distance) P-C4' energy: -169.675 flat angles C4'-P-C4' energy: -189.738 flat angles P-C4'-P energy: -119.475 tors. eta vs tors. theta energy: -222.604 Dist. restrs. and SS energy: -174.600 (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: 333 Temperature: 1.050000 Total energy: -2956.143296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.143296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2781.543296 (E_RNA) where: Base-Base interactions energy: -1982.652 where: short stacking energy: -812.084 Base-Backbone interact. energy: -3.536 local terms energy: -795.355581 where: bonds (distance) C4'-P energy: -139.831 bonds (distance) P-C4' energy: -138.444 flat angles C4'-P-C4' energy: -172.716 flat angles P-C4'-P energy: -111.829 tors. eta vs tors. theta energy: -232.536 Dist. restrs. and SS energy: -174.600 (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: 333 Temperature: 1.100000 Total energy: -2723.841189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.841189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.641189 (E_RNA) where: Base-Base interactions energy: -1792.231 where: short stacking energy: -773.610 Base-Backbone interact. energy: -6.676 local terms energy: -764.734146 where: bonds (distance) C4'-P energy: -140.761 bonds (distance) P-C4' energy: -159.350 flat angles C4'-P-C4' energy: -172.293 flat angles P-C4'-P energy: -101.733 tors. eta vs tors. theta energy: -190.597 Dist. restrs. and SS energy: -160.200 (S_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: 333 Temperature: 1.150000 Total energy: -2626.985334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.985334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.785334 (E_RNA) where: Base-Base interactions energy: -1690.785 where: short stacking energy: -742.817 Base-Backbone interact. energy: 0.637 local terms energy: -758.638044 where: bonds (distance) C4'-P energy: -123.310 bonds (distance) P-C4' energy: -161.470 flat angles C4'-P-C4' energy: -173.329 flat angles P-C4'-P energy: -98.819 tors. eta vs tors. theta energy: -201.710 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2339.243300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.243300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.243300 (E_RNA) where: Base-Base interactions energy: -1452.890 where: short stacking energy: -645.234 Base-Backbone interact. energy: -0.961 local terms energy: -705.392434 where: bonds (distance) C4'-P energy: -125.207 bonds (distance) P-C4' energy: -143.312 flat angles C4'-P-C4' energy: -163.214 flat angles P-C4'-P energy: -102.236 tors. eta vs tors. theta energy: -171.423 Dist. restrs. and SS energy: -180.000 (S_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: 333 Temperature: 1.250000 Total energy: -2317.922160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.922160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.922160 (E_RNA) where: Base-Base interactions energy: -1468.937 where: short stacking energy: -612.169 Base-Backbone interact. energy: 1.003 local terms energy: -669.987997 where: bonds (distance) C4'-P energy: -138.928 bonds (distance) P-C4' energy: -126.701 flat angles C4'-P-C4' energy: -155.431 flat angles P-C4'-P energy: -107.262 tors. eta vs tors. theta energy: -141.667 Dist. restrs. and SS energy: -180.000 (S_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: 333 Temperature: 1.300000 Total energy: -1885.586308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.586308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.786308 (E_RNA) where: Base-Base interactions energy: -1079.555 where: short stacking energy: -500.728 Base-Backbone interact. energy: 3.069 local terms energy: -627.300164 where: bonds (distance) C4'-P energy: -138.694 bonds (distance) P-C4' energy: -145.300 flat angles C4'-P-C4' energy: -137.480 flat angles P-C4'-P energy: -99.706 tors. eta vs tors. theta energy: -106.121 Dist. restrs. and SS energy: -181.800 (S_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: 333 Temperature: 1.350000 Total energy: -1416.795379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.795379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1238.595379 (E_RNA) where: Base-Base interactions energy: -725.603 where: short stacking energy: -351.934 Base-Backbone interact. energy: 6.420 local terms energy: -519.412468 where: bonds (distance) C4'-P energy: -155.487 bonds (distance) P-C4' energy: -140.525 flat angles C4'-P-C4' energy: -112.083 flat angles P-C4'-P energy: -75.665 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -3322.282091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.282091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.082091 (E_RNA) where: Base-Base interactions energy: -2211.766 where: short stacking energy: -925.230 Base-Backbone interact. energy: -1.635 local terms energy: -921.681039 where: bonds (distance) C4'-P energy: -150.223 bonds (distance) P-C4' energy: -169.748 flat angles C4'-P-C4' energy: -202.031 flat angles P-C4'-P energy: -135.720 tors. eta vs tors. theta energy: -263.959 Dist. restrs. and SS energy: -187.200 (S_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: 334 Temperature: 0.950000 Total energy: -3178.280251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.280251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.480251 (E_RNA) where: Base-Base interactions energy: -2113.718 where: short stacking energy: -884.444 Base-Backbone interact. energy: -2.244 local terms energy: -889.518592 where: bonds (distance) C4'-P energy: -156.023 bonds (distance) P-C4' energy: -163.054 flat angles C4'-P-C4' energy: -187.264 flat angles P-C4'-P energy: -124.514 tors. eta vs tors. theta energy: -258.663 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -3024.983104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.983104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.983104 (E_RNA) where: Base-Base interactions energy: -2019.390 where: short stacking energy: -853.910 Base-Backbone interact. energy: -3.601 local terms energy: -821.992241 where: bonds (distance) C4'-P energy: -146.310 bonds (distance) P-C4' energy: -162.150 flat angles C4'-P-C4' energy: -169.275 flat angles P-C4'-P energy: -121.111 tors. eta vs tors. theta energy: -223.146 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2963.598382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.598382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2785.398382 (E_RNA) where: Base-Base interactions energy: -1975.611 where: short stacking energy: -802.384 Base-Backbone interact. energy: -5.594 local terms energy: -804.193786 where: bonds (distance) C4'-P energy: -127.602 bonds (distance) P-C4' energy: -151.007 flat angles C4'-P-C4' energy: -188.996 flat angles P-C4'-P energy: -117.919 tors. eta vs tors. theta energy: -218.670 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2694.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.831550 (E_RNA) where: Base-Base interactions energy: -1772.624 where: short stacking energy: -754.923 Base-Backbone interact. energy: 2.397 local terms energy: -758.604263 where: bonds (distance) C4'-P energy: -133.388 bonds (distance) P-C4' energy: -147.677 flat angles C4'-P-C4' energy: -170.924 flat angles P-C4'-P energy: -116.196 tors. eta vs tors. theta energy: -190.419 Dist. restrs. and SS energy: -165.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2641.892708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.892708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.892708 (E_RNA) where: Base-Base interactions energy: -1744.882 where: short stacking energy: -753.240 Base-Backbone interact. energy: -1.763 local terms energy: -724.248177 where: bonds (distance) C4'-P energy: -137.262 bonds (distance) P-C4' energy: -147.776 flat angles C4'-P-C4' energy: -157.723 flat angles P-C4'-P energy: -99.032 tors. eta vs tors. theta energy: -182.456 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2320.753646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.753646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.953646 (E_RNA) where: Base-Base interactions energy: -1480.609 where: short stacking energy: -654.856 Base-Backbone interact. energy: 2.937 local terms energy: -661.281712 where: bonds (distance) C4'-P energy: -137.669 bonds (distance) P-C4' energy: -130.929 flat angles C4'-P-C4' energy: -135.777 flat angles P-C4'-P energy: -101.156 tors. eta vs tors. theta energy: -155.750 Dist. restrs. and SS energy: -181.800 (S_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: 334 Temperature: 1.250000 Total energy: -2283.476866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.476866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.476866 (E_RNA) where: Base-Base interactions energy: -1422.358 where: short stacking energy: -626.406 Base-Backbone interact. energy: -0.127 local terms energy: -680.991286 where: bonds (distance) C4'-P energy: -130.992 bonds (distance) P-C4' energy: -164.993 flat angles C4'-P-C4' energy: -143.637 flat angles P-C4'-P energy: -102.445 tors. eta vs tors. theta energy: -138.924 Dist. restrs. and SS energy: -180.000 (S_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: 334 Temperature: 1.300000 Total energy: -1871.816832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.816832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.216832 (E_RNA) where: Base-Base interactions energy: -1130.077 where: short stacking energy: -483.392 Base-Backbone interact. energy: -4.509 local terms energy: -553.630762 where: bonds (distance) C4'-P energy: -124.069 bonds (distance) P-C4' energy: -148.517 flat angles C4'-P-C4' energy: -117.355 flat angles P-C4'-P energy: -87.915 tors. eta vs tors. theta energy: -75.774 Dist. restrs. and SS energy: -183.600 (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: 334 Temperature: 1.350000 Total energy: -1448.716730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1448.716730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1265.116730 (E_RNA) where: Base-Base interactions energy: -771.962 where: short stacking energy: -372.764 Base-Backbone interact. energy: 0.386 local terms energy: -493.541401 where: bonds (distance) C4'-P energy: -124.363 bonds (distance) P-C4' energy: -114.200 flat angles C4'-P-C4' energy: -143.443 flat angles P-C4'-P energy: -76.898 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: -183.600 (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: 335 Temperature: 0.900000 Total energy: -3318.607110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.607110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.407110 (E_RNA) where: Base-Base interactions energy: -2210.537 where: short stacking energy: -916.184 Base-Backbone interact. energy: -1.790 local terms energy: -919.080788 where: bonds (distance) C4'-P energy: -160.368 bonds (distance) P-C4' energy: -169.286 flat angles C4'-P-C4' energy: -182.979 flat angles P-C4'-P energy: -138.934 tors. eta vs tors. theta energy: -267.514 Dist. restrs. and SS energy: -187.200 (S_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: 335 Temperature: 0.950000 Total energy: -3185.377482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3185.377482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.777482 (E_RNA) where: Base-Base interactions energy: -2126.858 where: short stacking energy: -863.394 Base-Backbone interact. energy: -4.439 local terms energy: -879.481441 where: bonds (distance) C4'-P energy: -165.426 bonds (distance) P-C4' energy: -170.241 flat angles C4'-P-C4' energy: -183.641 flat angles P-C4'-P energy: -130.808 tors. eta vs tors. theta energy: -229.367 Dist. restrs. and SS energy: -174.600 (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: 335 Temperature: 1.000000 Total energy: -3032.946568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.946568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.746568 (E_RNA) where: Base-Base interactions energy: -2012.434 where: short stacking energy: -826.356 Base-Backbone interact. energy: -5.562 local terms energy: -836.750116 where: bonds (distance) C4'-P energy: -159.621 bonds (distance) P-C4' energy: -151.807 flat angles C4'-P-C4' energy: -174.273 flat angles P-C4'-P energy: -129.924 tors. eta vs tors. theta energy: -221.125 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2968.424837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.424837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.424837 (E_RNA) where: Base-Base interactions energy: -1944.368 where: short stacking energy: -815.995 Base-Backbone interact. energy: -3.915 local terms energy: -840.142368 where: bonds (distance) C4'-P energy: -168.387 bonds (distance) P-C4' energy: -150.870 flat angles C4'-P-C4' energy: -177.580 flat angles P-C4'-P energy: -118.448 tors. eta vs tors. theta energy: -224.857 Dist. restrs. and SS energy: -180.000 (S_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: 335 Temperature: 1.100000 Total energy: -2673.643916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.643916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.243916 (E_RNA) where: Base-Base interactions energy: -1756.424 where: short stacking energy: -704.346 Base-Backbone interact. energy: -1.308 local terms energy: -757.511444 where: bonds (distance) C4'-P energy: -143.975 bonds (distance) P-C4' energy: -152.806 flat angles C4'-P-C4' energy: -174.206 flat angles P-C4'-P energy: -106.763 tors. eta vs tors. theta energy: -179.761 Dist. restrs. and SS energy: -158.400 (S_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: 335 Temperature: 1.150000 Total energy: -2716.200434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.200434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.000434 (E_RNA) where: Base-Base interactions energy: -1748.575 where: short stacking energy: -741.126 Base-Backbone interact. energy: -0.974 local terms energy: -788.451529 where: bonds (distance) C4'-P energy: -161.937 bonds (distance) P-C4' energy: -132.847 flat angles C4'-P-C4' energy: -176.297 flat angles P-C4'-P energy: -119.676 tors. eta vs tors. theta energy: -197.695 Dist. restrs. and SS energy: -178.200 (S_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: 335 Temperature: 1.200000 Total energy: -2385.353077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.353077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.953077 (E_RNA) where: Base-Base interactions energy: -1493.726 where: short stacking energy: -629.839 Base-Backbone interact. energy: -1.819 local terms energy: -704.408041 where: bonds (distance) C4'-P energy: -148.266 bonds (distance) P-C4' energy: -138.634 flat angles C4'-P-C4' energy: -159.873 flat angles P-C4'-P energy: -94.072 tors. eta vs tors. theta energy: -163.564 Dist. restrs. and SS energy: -185.400 (S_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: 335 Temperature: 1.250000 Total energy: -2293.863835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.463835 (E_RNA) where: Base-Base interactions energy: -1451.446 where: short stacking energy: -625.537 Base-Backbone interact. energy: -5.969 local terms energy: -651.048235 where: bonds (distance) C4'-P energy: -137.506 bonds (distance) P-C4' energy: -153.521 flat angles C4'-P-C4' energy: -139.399 flat angles P-C4'-P energy: -74.853 tors. eta vs tors. theta energy: -145.769 Dist. restrs. and SS energy: -185.400 (S_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: -1843.438818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.438818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.838818 (E_RNA) where: Base-Base interactions energy: -1091.143 where: short stacking energy: -490.718 Base-Backbone interact. energy: 2.075 local terms energy: -579.771128 where: bonds (distance) C4'-P energy: -115.051 bonds (distance) P-C4' energy: -150.491 flat angles C4'-P-C4' energy: -135.748 flat angles P-C4'-P energy: -85.411 tors. eta vs tors. theta energy: -93.070 Dist. restrs. and SS energy: -174.600 (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: 335 Temperature: 1.350000 Total energy: -1450.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1450.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1268.502755 (E_RNA) where: Base-Base interactions energy: -775.473 where: short stacking energy: -347.109 Base-Backbone interact. energy: -3.195 local terms energy: -489.834175 where: bonds (distance) C4'-P energy: -127.234 bonds (distance) P-C4' energy: -147.659 flat angles C4'-P-C4' energy: -107.347 flat angles P-C4'-P energy: -74.864 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -3324.234501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.234501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.034501 (E_RNA) where: Base-Base interactions energy: -2202.625 where: short stacking energy: -902.126 Base-Backbone interact. energy: -4.594 local terms energy: -929.815551 where: bonds (distance) C4'-P energy: -170.907 bonds (distance) P-C4' energy: -159.125 flat angles C4'-P-C4' energy: -199.250 flat angles P-C4'-P energy: -138.034 tors. eta vs tors. theta energy: -262.500 Dist. restrs. and SS energy: -187.200 (S_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: 336 Temperature: 0.950000 Total energy: -3163.698484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.698484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.298484 (E_RNA) where: Base-Base interactions energy: -2094.757 where: short stacking energy: -879.592 Base-Backbone interact. energy: -3.270 local terms energy: -898.271685 where: bonds (distance) C4'-P energy: -155.898 bonds (distance) P-C4' energy: -178.442 flat angles C4'-P-C4' energy: -195.699 flat angles P-C4'-P energy: -124.099 tors. eta vs tors. theta energy: -244.134 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -3026.231005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3026.231005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.031005 (E_RNA) where: Base-Base interactions energy: -2004.862 where: short stacking energy: -844.510 Base-Backbone interact. energy: -0.395 local terms energy: -842.773881 where: bonds (distance) C4'-P energy: -153.501 bonds (distance) P-C4' energy: -163.032 flat angles C4'-P-C4' energy: -171.728 flat angles P-C4'-P energy: -118.511 tors. eta vs tors. theta energy: -236.002 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2974.200828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.200828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2801.400828 (E_RNA) where: Base-Base interactions energy: -1951.439 where: short stacking energy: -827.389 Base-Backbone interact. energy: -4.062 local terms energy: -845.899798 where: bonds (distance) C4'-P energy: -144.658 bonds (distance) P-C4' energy: -155.456 flat angles C4'-P-C4' energy: -182.935 flat angles P-C4'-P energy: -131.179 tors. eta vs tors. theta energy: -231.673 Dist. restrs. and SS energy: -172.800 (S_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: 336 Temperature: 1.100000 Total energy: -2739.800500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.800500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.200500 (E_RNA) where: Base-Base interactions energy: -1772.414 where: short stacking energy: -742.218 Base-Backbone interact. energy: -3.471 local terms energy: -789.316078 where: bonds (distance) C4'-P energy: -144.965 bonds (distance) P-C4' energy: -156.788 flat angles C4'-P-C4' energy: -170.681 flat angles P-C4'-P energy: -105.345 tors. eta vs tors. theta energy: -211.536 Dist. restrs. and SS energy: -174.600 (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: 336 Temperature: 1.150000 Total energy: -2614.014311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.014311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.414311 (E_RNA) where: Base-Base interactions energy: -1701.903 where: short stacking energy: -717.985 Base-Backbone interact. energy: -1.077 local terms energy: -745.434580 where: bonds (distance) C4'-P energy: -132.058 bonds (distance) P-C4' energy: -154.474 flat angles C4'-P-C4' energy: -169.076 flat angles P-C4'-P energy: -97.620 tors. eta vs tors. theta energy: -192.207 Dist. restrs. and SS energy: -165.600 (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: 336 Temperature: 1.200000 Total energy: -2417.747212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.747212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.347212 (E_RNA) where: Base-Base interactions energy: -1513.457 where: short stacking energy: -677.688 Base-Backbone interact. energy: -2.787 local terms energy: -716.103763 where: bonds (distance) C4'-P energy: -150.085 bonds (distance) P-C4' energy: -144.971 flat angles C4'-P-C4' energy: -141.522 flat angles P-C4'-P energy: -102.405 tors. eta vs tors. theta energy: -177.120 Dist. restrs. and SS energy: -185.400 (S_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: 336 Temperature: 1.250000 Total energy: -2317.628325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.628325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.028325 (E_RNA) where: Base-Base interactions energy: -1439.191 where: short stacking energy: -612.811 Base-Backbone interact. energy: -2.022 local terms energy: -692.814970 where: bonds (distance) C4'-P energy: -137.797 bonds (distance) P-C4' energy: -143.504 flat angles C4'-P-C4' energy: -161.116 flat angles P-C4'-P energy: -113.912 tors. eta vs tors. theta energy: -136.487 Dist. restrs. and SS energy: -183.600 (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: 336 Temperature: 1.300000 Total energy: -1808.141331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.141331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.341331 (E_RNA) where: Base-Base interactions energy: -1053.732 where: short stacking energy: -478.801 Base-Backbone interact. energy: -0.842 local terms energy: -571.766611 where: bonds (distance) C4'-P energy: -112.557 bonds (distance) P-C4' energy: -140.862 flat angles C4'-P-C4' energy: -152.530 flat angles P-C4'-P energy: -96.801 tors. eta vs tors. theta energy: -69.016 Dist. restrs. and SS energy: -181.800 (S_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: 336 Temperature: 1.350000 Total energy: -1464.597081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1464.597081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1280.997081 (E_RNA) where: Base-Base interactions energy: -769.684 where: short stacking energy: -355.884 Base-Backbone interact. energy: -1.030 local terms energy: -510.283296 where: bonds (distance) C4'-P energy: -150.739 bonds (distance) P-C4' energy: -127.646 flat angles C4'-P-C4' energy: -114.439 flat angles P-C4'-P energy: -78.130 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: -183.600 (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: 337 Temperature: 0.900000 Total energy: -3311.691258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3311.691258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3126.291258 (E_RNA) where: Base-Base interactions energy: -2200.385 where: short stacking energy: -930.409 Base-Backbone interact. energy: 2.197 local terms energy: -928.102725 where: bonds (distance) C4'-P energy: -180.596 bonds (distance) P-C4' energy: -165.338 flat angles C4'-P-C4' energy: -192.175 flat angles P-C4'-P energy: -125.811 tors. eta vs tors. theta energy: -264.184 Dist. restrs. and SS energy: -185.400 (S_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: 337 Temperature: 0.950000 Total energy: -3169.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.225978 (E_RNA) where: Base-Base interactions energy: -2124.417 where: short stacking energy: -896.601 Base-Backbone interact. energy: 0.167 local terms energy: -871.975786 where: bonds (distance) C4'-P energy: -151.192 bonds (distance) P-C4' energy: -155.149 flat angles C4'-P-C4' energy: -194.712 flat angles P-C4'-P energy: -124.681 tors. eta vs tors. theta energy: -246.241 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -3023.470729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.470729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2843.470729 (E_RNA) where: Base-Base interactions energy: -2000.123 where: short stacking energy: -842.865 Base-Backbone interact. energy: -1.554 local terms energy: -841.793813 where: bonds (distance) C4'-P energy: -149.134 bonds (distance) P-C4' energy: -163.682 flat angles C4'-P-C4' energy: -169.957 flat angles P-C4'-P energy: -122.774 tors. eta vs tors. theta energy: -236.247 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2976.771870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2976.771870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.171870 (E_RNA) where: Base-Base interactions energy: -2009.950 where: short stacking energy: -847.715 Base-Backbone interact. energy: 0.757 local terms energy: -792.978853 where: bonds (distance) C4'-P energy: -138.107 bonds (distance) P-C4' energy: -143.890 flat angles C4'-P-C4' energy: -173.713 flat angles P-C4'-P energy: -108.496 tors. eta vs tors. theta energy: -228.773 Dist. restrs. and SS energy: -174.600 (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: 337 Temperature: 1.100000 Total energy: -2757.268355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.268355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.668355 (E_RNA) where: Base-Base interactions energy: -1776.720 where: short stacking energy: -761.045 Base-Backbone interact. energy: -2.651 local terms energy: -803.296950 where: bonds (distance) C4'-P energy: -156.035 bonds (distance) P-C4' energy: -154.811 flat angles C4'-P-C4' energy: -179.448 flat angles P-C4'-P energy: -110.531 tors. eta vs tors. theta energy: -202.472 Dist. restrs. and SS energy: -174.600 (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: 337 Temperature: 1.150000 Total energy: -2642.617757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.617757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.817757 (E_RNA) where: Base-Base interactions energy: -1736.676 where: short stacking energy: -740.464 Base-Backbone interact. energy: 2.985 local terms energy: -745.127097 where: bonds (distance) C4'-P energy: -137.141 bonds (distance) P-C4' energy: -141.719 flat angles C4'-P-C4' energy: -165.127 flat angles P-C4'-P energy: -88.417 tors. eta vs tors. theta energy: -212.723 Dist. restrs. and SS energy: -163.800 (S_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: 337 Temperature: 1.200000 Total energy: -2393.100732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.100732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.300732 (E_RNA) where: Base-Base interactions energy: -1474.605 where: short stacking energy: -648.641 Base-Backbone interact. energy: -2.507 local terms energy: -734.188905 where: bonds (distance) C4'-P energy: -133.167 bonds (distance) P-C4' energy: -153.513 flat angles C4'-P-C4' energy: -164.142 flat angles P-C4'-P energy: -119.261 tors. eta vs tors. theta energy: -164.107 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2245.047546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.047546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.647546 (E_RNA) where: Base-Base interactions energy: -1380.719 where: short stacking energy: -582.010 Base-Backbone interact. energy: -2.225 local terms energy: -676.702691 where: bonds (distance) C4'-P energy: -137.679 bonds (distance) P-C4' energy: -153.615 flat angles C4'-P-C4' energy: -160.875 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -132.889 Dist. restrs. and SS energy: -185.400 (S_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: 337 Temperature: 1.300000 Total energy: -1761.195755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.195755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.395755 (E_RNA) where: Base-Base interactions energy: -1009.114 where: short stacking energy: -438.268 Base-Backbone interact. energy: -0.940 local terms energy: -569.341801 where: bonds (distance) C4'-P energy: -111.419 bonds (distance) P-C4' energy: -139.473 flat angles C4'-P-C4' energy: -138.811 flat angles P-C4'-P energy: -92.298 tors. eta vs tors. theta energy: -87.341 Dist. restrs. and SS energy: -181.800 (S_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: 337 Temperature: 1.350000 Total energy: -1371.139310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.139310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1192.939310 (E_RNA) where: Base-Base interactions energy: -702.048 where: short stacking energy: -347.500 Base-Backbone interact. energy: 1.787 local terms energy: -492.677869 where: bonds (distance) C4'-P energy: -110.103 bonds (distance) P-C4' energy: -140.423 flat angles C4'-P-C4' energy: -130.392 flat angles P-C4'-P energy: -94.637 tors. eta vs tors. theta energy: -17.122 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -3307.921583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3307.921583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3122.521583 (E_RNA) where: Base-Base interactions energy: -2201.974 where: short stacking energy: -909.216 Base-Backbone interact. energy: -3.622 local terms energy: -916.926430 where: bonds (distance) C4'-P energy: -165.539 bonds (distance) P-C4' energy: -170.633 flat angles C4'-P-C4' energy: -183.957 flat angles P-C4'-P energy: -123.249 tors. eta vs tors. theta energy: -273.549 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -3160.218674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.218674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2991.018674 (E_RNA) where: Base-Base interactions energy: -2116.935 where: short stacking energy: -867.787 Base-Backbone interact. energy: -2.571 local terms energy: -871.511889 where: bonds (distance) C4'-P energy: -153.483 bonds (distance) P-C4' energy: -155.820 flat angles C4'-P-C4' energy: -184.164 flat angles P-C4'-P energy: -134.697 tors. eta vs tors. theta energy: -243.348 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -3057.458587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.458587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.258587 (E_RNA) where: Base-Base interactions energy: -2050.757 where: short stacking energy: -885.870 Base-Backbone interact. energy: -1.523 local terms energy: -826.978511 where: bonds (distance) C4'-P energy: -150.090 bonds (distance) P-C4' energy: -144.464 flat angles C4'-P-C4' energy: -170.501 flat angles P-C4'-P energy: -117.910 tors. eta vs tors. theta energy: -244.015 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2956.334548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.334548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.334548 (E_RNA) where: Base-Base interactions energy: -1976.294 where: short stacking energy: -828.643 Base-Backbone interact. energy: -0.155 local terms energy: -799.885310 where: bonds (distance) C4'-P energy: -135.888 bonds (distance) P-C4' energy: -155.592 flat angles C4'-P-C4' energy: -180.960 flat angles P-C4'-P energy: -111.687 tors. eta vs tors. theta energy: -215.758 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2744.203748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.203748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.003748 (E_RNA) where: Base-Base interactions energy: -1834.793 where: short stacking energy: -778.009 Base-Backbone interact. energy: -3.416 local terms energy: -745.795106 where: bonds (distance) C4'-P energy: -136.458 bonds (distance) P-C4' energy: -140.587 flat angles C4'-P-C4' energy: -176.061 flat angles P-C4'-P energy: -84.654 tors. eta vs tors. theta energy: -208.034 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2673.172809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.172809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.572809 (E_RNA) where: Base-Base interactions energy: -1737.242 where: short stacking energy: -716.589 Base-Backbone interact. energy: -3.704 local terms energy: -757.626564 where: bonds (distance) C4'-P energy: -135.923 bonds (distance) P-C4' energy: -129.779 flat angles C4'-P-C4' energy: -178.376 flat angles P-C4'-P energy: -107.090 tors. eta vs tors. theta energy: -206.459 Dist. restrs. and SS energy: -174.600 (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: 338 Temperature: 1.200000 Total energy: -2351.159267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.159267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.759267 (E_RNA) where: Base-Base interactions energy: -1467.204 where: short stacking energy: -656.445 Base-Backbone interact. energy: 8.892 local terms energy: -707.446942 where: bonds (distance) C4'-P energy: -129.969 bonds (distance) P-C4' energy: -143.108 flat angles C4'-P-C4' energy: -168.524 flat angles P-C4'-P energy: -109.472 tors. eta vs tors. theta energy: -156.374 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2303.667032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.667032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.067032 (E_RNA) where: Base-Base interactions energy: -1436.984 where: short stacking energy: -599.488 Base-Backbone interact. energy: -1.390 local terms energy: -681.693652 where: bonds (distance) C4'-P energy: -151.630 bonds (distance) P-C4' energy: -147.309 flat angles C4'-P-C4' energy: -155.907 flat angles P-C4'-P energy: -86.660 tors. eta vs tors. theta energy: -140.187 Dist. restrs. and SS energy: -183.600 (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: 338 Temperature: 1.300000 Total energy: -1749.824549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.824549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.224549 (E_RNA) where: Base-Base interactions energy: -1047.549 where: short stacking energy: -456.662 Base-Backbone interact. energy: 3.962 local terms energy: -522.637100 where: bonds (distance) C4'-P energy: -128.089 bonds (distance) P-C4' energy: -130.786 flat angles C4'-P-C4' energy: -129.645 flat angles P-C4'-P energy: -62.304 tors. eta vs tors. theta energy: -71.812 Dist. restrs. and SS energy: -183.600 (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: 338 Temperature: 1.350000 Total energy: -1443.146006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1443.146006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1259.546006 (E_RNA) where: Base-Base interactions energy: -780.166 where: short stacking energy: -402.058 Base-Backbone interact. energy: -1.461 local terms energy: -477.918390 where: bonds (distance) C4'-P energy: -120.488 bonds (distance) P-C4' energy: -101.859 flat angles C4'-P-C4' energy: -128.660 flat angles P-C4'-P energy: -78.435 tors. eta vs tors. theta energy: -48.476 Dist. restrs. and SS energy: -183.600 (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: 339 Temperature: 0.900000 Total energy: -3322.186825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3322.186825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.786825 (E_RNA) where: Base-Base interactions energy: -2213.332 where: short stacking energy: -910.746 Base-Backbone interact. energy: 3.408 local terms energy: -926.863130 where: bonds (distance) C4'-P energy: -159.435 bonds (distance) P-C4' energy: -172.054 flat angles C4'-P-C4' energy: -192.022 flat angles P-C4'-P energy: -133.217 tors. eta vs tors. theta energy: -270.134 Dist. restrs. and SS energy: -185.400 (S_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: -3181.699100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.699100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.699100 (E_RNA) where: Base-Base interactions energy: -2136.823 where: short stacking energy: -882.694 Base-Backbone interact. energy: 1.520 local terms energy: -875.395874 where: bonds (distance) C4'-P energy: -164.292 bonds (distance) P-C4' energy: -137.107 flat angles C4'-P-C4' energy: -194.465 flat angles P-C4'-P energy: -131.010 tors. eta vs tors. theta energy: -248.522 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -3067.236080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.236080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.036080 (E_RNA) where: Base-Base interactions energy: -2033.337 where: short stacking energy: -869.927 Base-Backbone interact. energy: 2.922 local terms energy: -858.621600 where: bonds (distance) C4'-P energy: -145.555 bonds (distance) P-C4' energy: -159.809 flat angles C4'-P-C4' energy: -178.001 flat angles P-C4'-P energy: -133.093 tors. eta vs tors. theta energy: -242.164 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2950.648334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.648334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.248334 (E_RNA) where: Base-Base interactions energy: -1960.322 where: short stacking energy: -799.558 Base-Backbone interact. energy: -6.292 local terms energy: -807.635031 where: bonds (distance) C4'-P energy: -153.614 bonds (distance) P-C4' energy: -147.642 flat angles C4'-P-C4' energy: -173.324 flat angles P-C4'-P energy: -112.940 tors. eta vs tors. theta energy: -220.116 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2741.602911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.602911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.602911 (E_RNA) where: Base-Base interactions energy: -1799.761 where: short stacking energy: -757.098 Base-Backbone interact. energy: 1.032 local terms energy: -780.873995 where: bonds (distance) C4'-P energy: -142.054 bonds (distance) P-C4' energy: -143.375 flat angles C4'-P-C4' energy: -180.548 flat angles P-C4'-P energy: -99.778 tors. eta vs tors. theta energy: -215.119 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2716.104267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.104267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.704267 (E_RNA) where: Base-Base interactions energy: -1763.448 where: short stacking energy: -750.696 Base-Backbone interact. energy: -2.656 local terms energy: -773.600972 where: bonds (distance) C4'-P energy: -138.209 bonds (distance) P-C4' energy: -149.042 flat angles C4'-P-C4' energy: -157.413 flat angles P-C4'-P energy: -115.499 tors. eta vs tors. theta energy: -213.438 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2345.493919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.493919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.293919 (E_RNA) where: Base-Base interactions energy: -1477.283 where: short stacking energy: -635.583 Base-Backbone interact. energy: -2.922 local terms energy: -687.089083 where: bonds (distance) C4'-P energy: -136.242 bonds (distance) P-C4' energy: -138.536 flat angles C4'-P-C4' energy: -155.979 flat angles P-C4'-P energy: -88.507 tors. eta vs tors. theta energy: -167.825 Dist. restrs. and SS energy: -178.200 (S_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: 339 Temperature: 1.250000 Total energy: -2282.273760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.273760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.873760 (E_RNA) where: Base-Base interactions energy: -1400.850 where: short stacking energy: -611.541 Base-Backbone interact. energy: 3.056 local terms energy: -699.079393 where: bonds (distance) C4'-P energy: -144.766 bonds (distance) P-C4' energy: -136.634 flat angles C4'-P-C4' energy: -163.846 flat angles P-C4'-P energy: -104.579 tors. eta vs tors. theta energy: -149.256 Dist. restrs. and SS energy: -185.400 (S_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: 339 Temperature: 1.300000 Total energy: -1881.457249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.457249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.857249 (E_RNA) where: Base-Base interactions energy: -1084.548 where: short stacking energy: -481.288 Base-Backbone interact. energy: -2.030 local terms energy: -611.278964 where: bonds (distance) C4'-P energy: -131.391 bonds (distance) P-C4' energy: -145.697 flat angles C4'-P-C4' energy: -128.014 flat angles P-C4'-P energy: -106.081 tors. eta vs tors. theta energy: -100.096 Dist. restrs. and SS energy: -183.600 (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: 339 Temperature: 1.350000 Total energy: -1501.156155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.156155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.356155 (E_RNA) where: Base-Base interactions energy: -775.141 where: short stacking energy: -389.519 Base-Backbone interact. energy: -3.550 local terms energy: -540.664895 where: bonds (distance) C4'-P energy: -114.514 bonds (distance) P-C4' energy: -152.086 flat angles C4'-P-C4' energy: -140.632 flat angles P-C4'-P energy: -61.825 tors. eta vs tors. theta energy: -71.609 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -3298.690914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3298.690914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3111.490914 (E_RNA) where: Base-Base interactions energy: -2174.297 where: short stacking energy: -912.999 Base-Backbone interact. energy: -6.152 local terms energy: -931.041837 where: bonds (distance) C4'-P energy: -175.839 bonds (distance) P-C4' energy: -164.281 flat angles C4'-P-C4' energy: -188.355 flat angles P-C4'-P energy: -134.568 tors. eta vs tors. theta energy: -267.998 Dist. restrs. and SS energy: -187.200 (S_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: 340 Temperature: 0.950000 Total energy: -3198.354515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.354515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.554515 (E_RNA) where: Base-Base interactions energy: -2135.616 where: short stacking energy: -887.018 Base-Backbone interact. energy: -1.392 local terms energy: -888.546965 where: bonds (distance) C4'-P energy: -156.091 bonds (distance) P-C4' energy: -170.861 flat angles C4'-P-C4' energy: -197.139 flat angles P-C4'-P energy: -118.342 tors. eta vs tors. theta energy: -246.114 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -3042.894507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3042.894507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.494507 (E_RNA) where: Base-Base interactions energy: -2024.102 where: short stacking energy: -865.062 Base-Backbone interact. energy: 0.298 local terms energy: -842.690248 where: bonds (distance) C4'-P energy: -141.436 bonds (distance) P-C4' energy: -167.922 flat angles C4'-P-C4' energy: -174.319 flat angles P-C4'-P energy: -128.267 tors. eta vs tors. theta energy: -230.746 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2924.305616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.305616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.905616 (E_RNA) where: Base-Base interactions energy: -1944.998 where: short stacking energy: -781.414 Base-Backbone interact. energy: -5.696 local terms energy: -797.211012 where: bonds (distance) C4'-P energy: -157.393 bonds (distance) P-C4' energy: -145.204 flat angles C4'-P-C4' energy: -183.241 flat angles P-C4'-P energy: -95.069 tors. eta vs tors. theta energy: -216.304 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2822.477255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.477255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.277255 (E_RNA) where: Base-Base interactions energy: -1851.032 where: short stacking energy: -770.986 Base-Backbone interact. energy: 7.482 local terms energy: -800.726581 where: bonds (distance) C4'-P energy: -160.616 bonds (distance) P-C4' energy: -150.305 flat angles C4'-P-C4' energy: -164.790 flat angles P-C4'-P energy: -112.091 tors. eta vs tors. theta energy: -212.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2665.360759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.360759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.560759 (E_RNA) where: Base-Base interactions energy: -1786.404 where: short stacking energy: -734.210 Base-Backbone interact. energy: -0.310 local terms energy: -714.847305 where: bonds (distance) C4'-P energy: -142.101 bonds (distance) P-C4' energy: -132.455 flat angles C4'-P-C4' energy: -166.185 flat angles P-C4'-P energy: -82.405 tors. eta vs tors. theta energy: -191.701 Dist. restrs. and SS energy: -163.800 (S_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: 340 Temperature: 1.200000 Total energy: -2363.405353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.405353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.405353 (E_RNA) where: Base-Base interactions energy: -1468.403 where: short stacking energy: -662.673 Base-Backbone interact. energy: -1.058 local terms energy: -713.943935 where: bonds (distance) C4'-P energy: -153.458 bonds (distance) P-C4' energy: -146.531 flat angles C4'-P-C4' energy: -146.151 flat angles P-C4'-P energy: -95.746 tors. eta vs tors. theta energy: -172.058 Dist. restrs. and SS energy: -180.000 (S_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: -2344.851444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.851444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.051444 (E_RNA) where: Base-Base interactions energy: -1459.752 where: short stacking energy: -626.486 Base-Backbone interact. energy: -3.319 local terms energy: -699.981101 where: bonds (distance) C4'-P energy: -134.512 bonds (distance) P-C4' energy: -135.160 flat angles C4'-P-C4' energy: -156.150 flat angles P-C4'-P energy: -115.594 tors. eta vs tors. theta energy: -158.565 Dist. restrs. and SS energy: -181.800 (S_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: 340 Temperature: 1.300000 Total energy: -1850.448966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.448966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.648966 (E_RNA) where: Base-Base interactions energy: -1073.835 where: short stacking energy: -499.315 Base-Backbone interact. energy: -2.642 local terms energy: -592.171840 where: bonds (distance) C4'-P energy: -140.363 bonds (distance) P-C4' energy: -125.860 flat angles C4'-P-C4' energy: -137.606 flat angles P-C4'-P energy: -81.659 tors. eta vs tors. theta energy: -106.684 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1433.320733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1433.320733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1251.520733 (E_RNA) where: Base-Base interactions energy: -750.504 where: short stacking energy: -374.154 Base-Backbone interact. energy: 0.125 local terms energy: -501.142347 where: bonds (distance) C4'-P energy: -116.921 bonds (distance) P-C4' energy: -144.750 flat angles C4'-P-C4' energy: -119.079 flat angles P-C4'-P energy: -84.333 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -3324.240043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.240043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.440043 (E_RNA) where: Base-Base interactions energy: -2172.303 where: short stacking energy: -891.022 Base-Backbone interact. energy: -3.449 local terms energy: -966.688369 where: bonds (distance) C4'-P energy: -184.787 bonds (distance) P-C4' energy: -171.423 flat angles C4'-P-C4' energy: -211.945 flat angles P-C4'-P energy: -127.240 tors. eta vs tors. theta energy: -271.293 Dist. restrs. and SS energy: -181.800 (S_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: 341 Temperature: 0.950000 Total energy: -3191.278898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.278898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.278898 (E_RNA) where: Base-Base interactions energy: -2147.215 where: short stacking energy: -911.562 Base-Backbone interact. energy: -3.864 local terms energy: -869.200402 where: bonds (distance) C4'-P energy: -164.128 bonds (distance) P-C4' energy: -151.927 flat angles C4'-P-C4' energy: -188.948 flat angles P-C4'-P energy: -109.793 tors. eta vs tors. theta energy: -254.405 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -3037.481934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3037.481934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.081934 (E_RNA) where: Base-Base interactions energy: -2046.644 where: short stacking energy: -855.661 Base-Backbone interact. energy: -1.191 local terms energy: -813.246338 where: bonds (distance) C4'-P energy: -154.464 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -173.334 flat angles P-C4'-P energy: -115.951 tors. eta vs tors. theta energy: -230.065 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2962.867646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2962.867646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.667646 (E_RNA) where: Base-Base interactions energy: -1970.435 where: short stacking energy: -827.559 Base-Backbone interact. energy: -7.169 local terms energy: -807.063959 where: bonds (distance) C4'-P energy: -136.647 bonds (distance) P-C4' energy: -151.015 flat angles C4'-P-C4' energy: -172.287 flat angles P-C4'-P energy: -115.934 tors. eta vs tors. theta energy: -231.180 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2784.327316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2784.327316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.527316 (E_RNA) where: Base-Base interactions energy: -1852.100 where: short stacking energy: -775.093 Base-Backbone interact. energy: -2.398 local terms energy: -757.028733 where: bonds (distance) C4'-P energy: -138.754 bonds (distance) P-C4' energy: -134.999 flat angles C4'-P-C4' energy: -160.538 flat angles P-C4'-P energy: -106.598 tors. eta vs tors. theta energy: -216.139 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2603.665428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.665428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.065428 (E_RNA) where: Base-Base interactions energy: -1691.805 where: short stacking energy: -696.128 Base-Backbone interact. energy: 2.673 local terms energy: -748.933642 where: bonds (distance) C4'-P energy: -140.216 bonds (distance) P-C4' energy: -149.143 flat angles C4'-P-C4' energy: -164.955 flat angles P-C4'-P energy: -109.625 tors. eta vs tors. theta energy: -184.995 Dist. restrs. and SS energy: -165.600 (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: 341 Temperature: 1.200000 Total energy: -2310.703683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.703683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.903683 (E_RNA) where: Base-Base interactions energy: -1423.239 where: short stacking energy: -612.231 Base-Backbone interact. energy: 1.350 local terms energy: -707.015382 where: bonds (distance) C4'-P energy: -149.325 bonds (distance) P-C4' energy: -158.157 flat angles C4'-P-C4' energy: -141.793 flat angles P-C4'-P energy: -100.701 tors. eta vs tors. theta energy: -157.039 Dist. restrs. and SS energy: -181.800 (S_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: -2327.508506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.508506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.908506 (E_RNA) where: Base-Base interactions energy: -1487.271 where: short stacking energy: -623.379 Base-Backbone interact. energy: -1.783 local terms energy: -654.854853 where: bonds (distance) C4'-P energy: -126.929 bonds (distance) P-C4' energy: -126.742 flat angles C4'-P-C4' energy: -157.087 flat angles P-C4'-P energy: -92.022 tors. eta vs tors. theta energy: -152.075 Dist. restrs. and SS energy: -183.600 (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: 341 Temperature: 1.300000 Total energy: -1841.355265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.355265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.755265 (E_RNA) where: Base-Base interactions energy: -1085.552 where: short stacking energy: -492.818 Base-Backbone interact. energy: -2.315 local terms energy: -569.887972 where: bonds (distance) C4'-P energy: -130.910 bonds (distance) P-C4' energy: -137.892 flat angles C4'-P-C4' energy: -132.186 flat angles P-C4'-P energy: -84.561 tors. eta vs tors. theta energy: -84.339 Dist. restrs. and SS energy: -183.600 (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: 341 Temperature: 1.350000 Total energy: -1436.237920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1436.237920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1256.237920 (E_RNA) where: Base-Base interactions energy: -770.963 where: short stacking energy: -375.615 Base-Backbone interact. energy: -0.277 local terms energy: -484.998242 where: bonds (distance) C4'-P energy: -108.453 bonds (distance) P-C4' energy: -154.069 flat angles C4'-P-C4' energy: -116.339 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -46.957 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -3367.152271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3367.152271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3181.752271 (E_RNA) where: Base-Base interactions energy: -2262.561 where: short stacking energy: -915.751 Base-Backbone interact. energy: -1.523 local terms energy: -917.668014 where: bonds (distance) C4'-P energy: -173.334 bonds (distance) P-C4' energy: -161.797 flat angles C4'-P-C4' energy: -199.226 flat angles P-C4'-P energy: -123.713 tors. eta vs tors. theta energy: -259.598 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -3201.358503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3201.358503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.358503 (E_RNA) where: Base-Base interactions energy: -2145.021 where: short stacking energy: -903.551 Base-Backbone interact. energy: -0.057 local terms energy: -885.280419 where: bonds (distance) C4'-P energy: -159.607 bonds (distance) P-C4' energy: -168.297 flat angles C4'-P-C4' energy: -192.745 flat angles P-C4'-P energy: -109.991 tors. eta vs tors. theta energy: -254.640 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -3093.710430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.710430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.710430 (E_RNA) where: Base-Base interactions energy: -2051.811 where: short stacking energy: -840.986 Base-Backbone interact. energy: -5.434 local terms energy: -856.465526 where: bonds (distance) C4'-P energy: -160.392 bonds (distance) P-C4' energy: -156.810 flat angles C4'-P-C4' energy: -174.307 flat angles P-C4'-P energy: -126.369 tors. eta vs tors. theta energy: -238.587 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -3001.952719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.952719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.952719 (E_RNA) where: Base-Base interactions energy: -1999.008 where: short stacking energy: -829.313 Base-Backbone interact. energy: -0.408 local terms energy: -822.536827 where: bonds (distance) C4'-P energy: -155.597 bonds (distance) P-C4' energy: -146.299 flat angles C4'-P-C4' energy: -166.834 flat angles P-C4'-P energy: -127.047 tors. eta vs tors. theta energy: -226.760 Dist. restrs. and SS energy: -180.000 (S_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: 342 Temperature: 1.100000 Total energy: -2831.986029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.986029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.386029 (E_RNA) where: Base-Base interactions energy: -1820.815 where: short stacking energy: -782.476 Base-Backbone interact. energy: -0.543 local terms energy: -836.028442 where: bonds (distance) C4'-P energy: -163.261 bonds (distance) P-C4' energy: -162.075 flat angles C4'-P-C4' energy: -179.205 flat angles P-C4'-P energy: -95.593 tors. eta vs tors. theta energy: -235.894 Dist. restrs. and SS energy: -174.600 (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: 342 Temperature: 1.150000 Total energy: -2641.564068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.564068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.564068 (E_RNA) where: Base-Base interactions energy: -1721.266 where: short stacking energy: -715.482 Base-Backbone interact. energy: 2.516 local terms energy: -760.813531 where: bonds (distance) C4'-P energy: -131.993 bonds (distance) P-C4' energy: -156.763 flat angles C4'-P-C4' energy: -173.995 flat angles P-C4'-P energy: -96.598 tors. eta vs tors. theta energy: -201.464 Dist. restrs. and SS energy: -162.000 (S_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: 342 Temperature: 1.200000 Total energy: -2345.012356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.012356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.612356 (E_RNA) where: Base-Base interactions energy: -1468.374 where: short stacking energy: -632.738 Base-Backbone interact. energy: -2.063 local terms energy: -689.176294 where: bonds (distance) C4'-P energy: -135.234 bonds (distance) P-C4' energy: -137.568 flat angles C4'-P-C4' energy: -162.646 flat angles P-C4'-P energy: -99.044 tors. eta vs tors. theta energy: -154.684 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2339.269672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.269672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.269672 (E_RNA) where: Base-Base interactions energy: -1440.558 where: short stacking energy: -647.478 Base-Backbone interact. energy: -2.419 local terms energy: -716.292302 where: bonds (distance) C4'-P energy: -141.276 bonds (distance) P-C4' energy: -148.917 flat angles C4'-P-C4' energy: -155.607 flat angles P-C4'-P energy: -106.494 tors. eta vs tors. theta energy: -163.998 Dist. restrs. and SS energy: -180.000 (S_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: 342 Temperature: 1.300000 Total energy: -1840.912844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.912844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.512844 (E_RNA) where: Base-Base interactions energy: -1062.115 where: short stacking energy: -498.078 Base-Backbone interact. energy: 3.758 local terms energy: -597.155065 where: bonds (distance) C4'-P energy: -141.384 bonds (distance) P-C4' energy: -135.333 flat angles C4'-P-C4' energy: -144.695 flat angles P-C4'-P energy: -84.684 tors. eta vs tors. theta energy: -91.059 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1447.116052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1447.116052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1267.116052 (E_RNA) where: Base-Base interactions energy: -732.078 where: short stacking energy: -392.382 Base-Backbone interact. energy: 1.960 local terms energy: -536.998022 where: bonds (distance) C4'-P energy: -114.928 bonds (distance) P-C4' energy: -120.500 flat angles C4'-P-C4' energy: -138.594 flat angles P-C4'-P energy: -90.586 tors. eta vs tors. theta energy: -72.390 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -3380.496615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3380.496615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.296615 (E_RNA) where: Base-Base interactions energy: -2268.307 where: short stacking energy: -933.726 Base-Backbone interact. energy: -3.772 local terms energy: -921.216884 where: bonds (distance) C4'-P energy: -158.929 bonds (distance) P-C4' energy: -171.486 flat angles C4'-P-C4' energy: -190.652 flat angles P-C4'-P energy: -126.303 tors. eta vs tors. theta energy: -273.848 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -3236.755628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3236.755628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3065.755628 (E_RNA) where: Base-Base interactions energy: -2176.809 where: short stacking energy: -914.342 Base-Backbone interact. energy: 2.644 local terms energy: -891.590626 where: bonds (distance) C4'-P energy: -154.132 bonds (distance) P-C4' energy: -177.443 flat angles C4'-P-C4' energy: -172.815 flat angles P-C4'-P energy: -138.998 tors. eta vs tors. theta energy: -248.203 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -3046.493434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.493434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.293434 (E_RNA) where: Base-Base interactions energy: -2008.630 where: short stacking energy: -842.677 Base-Backbone interact. energy: -0.944 local terms energy: -858.719422 where: bonds (distance) C4'-P energy: -157.001 bonds (distance) P-C4' energy: -165.419 flat angles C4'-P-C4' energy: -177.010 flat angles P-C4'-P energy: -125.007 tors. eta vs tors. theta energy: -234.282 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2953.895171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2953.895171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.695171 (E_RNA) where: Base-Base interactions energy: -1931.655 where: short stacking energy: -809.669 Base-Backbone interact. energy: -0.321 local terms energy: -843.719589 where: bonds (distance) C4'-P energy: -161.005 bonds (distance) P-C4' energy: -143.189 flat angles C4'-P-C4' energy: -185.754 flat angles P-C4'-P energy: -124.575 tors. eta vs tors. theta energy: -229.196 Dist. restrs. and SS energy: -178.200 (S_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: 343 Temperature: 1.100000 Total energy: -2766.683789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.683789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.483789 (E_RNA) where: Base-Base interactions energy: -1820.524 where: short stacking energy: -747.907 Base-Backbone interact. energy: -2.866 local terms energy: -765.093410 where: bonds (distance) C4'-P energy: -113.071 bonds (distance) P-C4' energy: -157.390 flat angles C4'-P-C4' energy: -167.173 flat angles P-C4'-P energy: -126.159 tors. eta vs tors. theta energy: -201.300 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2668.091362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.091362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.291362 (E_RNA) where: Base-Base interactions energy: -1786.509 where: short stacking energy: -731.833 Base-Backbone interact. energy: 5.290 local terms energy: -723.072865 where: bonds (distance) C4'-P energy: -136.542 bonds (distance) P-C4' energy: -146.138 flat angles C4'-P-C4' energy: -159.325 flat angles P-C4'-P energy: -91.306 tors. eta vs tors. theta energy: -189.762 Dist. restrs. and SS energy: -163.800 (S_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: 343 Temperature: 1.200000 Total energy: -2334.490331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.890331 (E_RNA) where: Base-Base interactions energy: -1453.791 where: short stacking energy: -636.539 Base-Backbone interact. energy: -3.237 local terms energy: -693.862504 where: bonds (distance) C4'-P energy: -130.696 bonds (distance) P-C4' energy: -130.070 flat angles C4'-P-C4' energy: -160.900 flat angles P-C4'-P energy: -109.182 tors. eta vs tors. theta energy: -163.014 Dist. restrs. and SS energy: -183.600 (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: 343 Temperature: 1.250000 Total energy: -2305.496368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.496368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.296368 (E_RNA) where: Base-Base interactions energy: -1465.683 where: short stacking energy: -608.315 Base-Backbone interact. energy: -1.342 local terms energy: -651.271279 where: bonds (distance) C4'-P energy: -135.663 bonds (distance) P-C4' energy: -129.013 flat angles C4'-P-C4' energy: -135.434 flat angles P-C4'-P energy: -107.527 tors. eta vs tors. theta energy: -143.635 Dist. restrs. and SS energy: -187.200 (S_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: 343 Temperature: 1.300000 Total energy: -1827.060585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.060585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.060585 (E_RNA) where: Base-Base interactions energy: -1075.334 where: short stacking energy: -493.199 Base-Backbone interact. energy: -3.644 local terms energy: -568.082624 where: bonds (distance) C4'-P energy: -134.960 bonds (distance) P-C4' energy: -120.006 flat angles C4'-P-C4' energy: -134.011 flat angles P-C4'-P energy: -91.883 tors. eta vs tors. theta energy: -87.223 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1429.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1249.516849 (E_RNA) where: Base-Base interactions energy: -741.933 where: short stacking energy: -369.449 Base-Backbone interact. energy: -2.241 local terms energy: -505.343139 where: bonds (distance) C4'-P energy: -126.144 bonds (distance) P-C4' energy: -141.298 flat angles C4'-P-C4' energy: -115.802 flat angles P-C4'-P energy: -76.085 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -3349.985148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3349.985148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.385148 (E_RNA) where: Base-Base interactions energy: -2256.253 where: short stacking energy: -921.018 Base-Backbone interact. energy: -3.251 local terms energy: -906.880580 where: bonds (distance) C4'-P energy: -147.672 bonds (distance) P-C4' energy: -165.409 flat angles C4'-P-C4' energy: -201.356 flat angles P-C4'-P energy: -133.818 tors. eta vs tors. theta energy: -258.626 Dist. restrs. and SS energy: -183.600 (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: 344 Temperature: 0.950000 Total energy: -3194.223995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3194.223995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.223995 (E_RNA) where: Base-Base interactions energy: -2116.901 where: short stacking energy: -891.516 Base-Backbone interact. energy: 0.751 local terms energy: -907.073703 where: bonds (distance) C4'-P energy: -169.161 bonds (distance) P-C4' energy: -152.009 flat angles C4'-P-C4' energy: -195.179 flat angles P-C4'-P energy: -141.233 tors. eta vs tors. theta energy: -249.493 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -3081.207738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.207738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2899.407738 (E_RNA) where: Base-Base interactions energy: -2059.932 where: short stacking energy: -857.927 Base-Backbone interact. energy: -3.600 local terms energy: -835.875638 where: bonds (distance) C4'-P energy: -157.796 bonds (distance) P-C4' energy: -159.082 flat angles C4'-P-C4' energy: -172.347 flat angles P-C4'-P energy: -113.115 tors. eta vs tors. theta energy: -233.535 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2991.447701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.447701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.047701 (E_RNA) where: Base-Base interactions energy: -1980.304 where: short stacking energy: -834.585 Base-Backbone interact. energy: -3.961 local terms energy: -830.782509 where: bonds (distance) C4'-P energy: -161.250 bonds (distance) P-C4' energy: -156.650 flat angles C4'-P-C4' energy: -178.384 flat angles P-C4'-P energy: -113.479 tors. eta vs tors. theta energy: -221.020 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2758.923848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2758.923848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.723848 (E_RNA) where: Base-Base interactions energy: -1803.450 where: short stacking energy: -785.991 Base-Backbone interact. energy: -0.375 local terms energy: -776.899520 where: bonds (distance) C4'-P energy: -134.796 bonds (distance) P-C4' energy: -140.071 flat angles C4'-P-C4' energy: -173.091 flat angles P-C4'-P energy: -112.129 tors. eta vs tors. theta energy: -216.813 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2667.614544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.614544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.814544 (E_RNA) where: Base-Base interactions energy: -1740.491 where: short stacking energy: -730.397 Base-Backbone interact. energy: -1.313 local terms energy: -762.010079 where: bonds (distance) C4'-P energy: -151.860 bonds (distance) P-C4' energy: -146.455 flat angles C4'-P-C4' energy: -161.840 flat angles P-C4'-P energy: -115.532 tors. eta vs tors. theta energy: -186.323 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2305.333195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.333195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.333195 (E_RNA) where: Base-Base interactions energy: -1450.277 where: short stacking energy: -603.489 Base-Backbone interact. energy: 0.488 local terms energy: -675.544041 where: bonds (distance) C4'-P energy: -150.841 bonds (distance) P-C4' energy: -136.699 flat angles C4'-P-C4' energy: -155.654 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -144.057 Dist. restrs. and SS energy: -180.000 (S_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: 344 Temperature: 1.250000 Total energy: -2358.469824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.469824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.869824 (E_RNA) where: Base-Base interactions energy: -1493.171 where: short stacking energy: -623.835 Base-Backbone interact. energy: -1.033 local terms energy: -680.665615 where: bonds (distance) C4'-P energy: -137.847 bonds (distance) P-C4' energy: -130.183 flat angles C4'-P-C4' energy: -150.272 flat angles P-C4'-P energy: -99.559 tors. eta vs tors. theta energy: -162.805 Dist. restrs. and SS energy: -183.600 (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: 344 Temperature: 1.300000 Total energy: -1798.445442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.445442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.645442 (E_RNA) where: Base-Base interactions energy: -1051.165 where: short stacking energy: -456.527 Base-Backbone interact. energy: -1.467 local terms energy: -564.013006 where: bonds (distance) C4'-P energy: -122.660 bonds (distance) P-C4' energy: -140.096 flat angles C4'-P-C4' energy: -130.829 flat angles P-C4'-P energy: -101.857 tors. eta vs tors. theta energy: -68.571 Dist. restrs. and SS energy: -181.800 (S_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: -1459.475618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.475618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1283.075618 (E_RNA) where: Base-Base interactions energy: -732.254 where: short stacking energy: -366.301 Base-Backbone interact. energy: 1.885 local terms energy: -552.706255 where: bonds (distance) C4'-P energy: -156.899 bonds (distance) P-C4' energy: -139.929 flat angles C4'-P-C4' energy: -133.975 flat angles P-C4'-P energy: -74.848 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -3331.406433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3331.406433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3144.206433 (E_RNA) where: Base-Base interactions energy: -2249.290 where: short stacking energy: -911.461 Base-Backbone interact. energy: -2.447 local terms energy: -892.469847 where: bonds (distance) C4'-P energy: -150.090 bonds (distance) P-C4' energy: -157.729 flat angles C4'-P-C4' energy: -201.200 flat angles P-C4'-P energy: -117.153 tors. eta vs tors. theta energy: -266.298 Dist. restrs. and SS energy: -187.200 (S_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: 345 Temperature: 0.950000 Total energy: -3193.452660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.452660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3024.252660 (E_RNA) where: Base-Base interactions energy: -2145.447 where: short stacking energy: -891.652 Base-Backbone interact. energy: -4.136 local terms energy: -874.669672 where: bonds (distance) C4'-P energy: -165.367 bonds (distance) P-C4' energy: -165.880 flat angles C4'-P-C4' energy: -179.291 flat angles P-C4'-P energy: -115.831 tors. eta vs tors. theta energy: -248.300 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -3085.737081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.737081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.937081 (E_RNA) where: Base-Base interactions energy: -2051.195 where: short stacking energy: -872.326 Base-Backbone interact. energy: -1.795 local terms energy: -850.947653 where: bonds (distance) C4'-P energy: -134.241 bonds (distance) P-C4' energy: -158.981 flat angles C4'-P-C4' energy: -182.325 flat angles P-C4'-P energy: -128.188 tors. eta vs tors. theta energy: -247.213 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2986.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2808.505148 (E_RNA) where: Base-Base interactions energy: -1974.668 where: short stacking energy: -827.652 Base-Backbone interact. energy: -1.047 local terms energy: -832.790936 where: bonds (distance) C4'-P energy: -153.095 bonds (distance) P-C4' energy: -156.928 flat angles C4'-P-C4' energy: -184.479 flat angles P-C4'-P energy: -120.031 tors. eta vs tors. theta energy: -218.258 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2769.350920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.350920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.350920 (E_RNA) where: Base-Base interactions energy: -1788.784 where: short stacking energy: -771.732 Base-Backbone interact. energy: 0.743 local terms energy: -810.309705 where: bonds (distance) C4'-P energy: -144.856 bonds (distance) P-C4' energy: -174.767 flat angles C4'-P-C4' energy: -175.483 flat angles P-C4'-P energy: -117.006 tors. eta vs tors. theta energy: -198.197 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2656.732000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.732000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.932000 (E_RNA) where: Base-Base interactions energy: -1745.023 where: short stacking energy: -719.032 Base-Backbone interact. energy: -2.136 local terms energy: -745.772703 where: bonds (distance) C4'-P energy: -130.198 bonds (distance) P-C4' energy: -147.421 flat angles C4'-P-C4' energy: -166.212 flat angles P-C4'-P energy: -107.690 tors. eta vs tors. theta energy: -194.252 Dist. restrs. and SS energy: -163.800 (S_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: 345 Temperature: 1.200000 Total energy: -2360.351086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.351086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.551086 (E_RNA) where: Base-Base interactions energy: -1486.800 where: short stacking energy: -641.896 Base-Backbone interact. energy: 0.107 local terms energy: -691.857906 where: bonds (distance) C4'-P energy: -126.916 bonds (distance) P-C4' energy: -135.793 flat angles C4'-P-C4' energy: -148.331 flat angles P-C4'-P energy: -99.440 tors. eta vs tors. theta energy: -181.378 Dist. restrs. and SS energy: -181.800 (S_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: 345 Temperature: 1.250000 Total energy: -2382.733429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.733429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.933429 (E_RNA) where: Base-Base interactions energy: -1542.962 where: short stacking energy: -652.844 Base-Backbone interact. energy: 3.428 local terms energy: -661.398786 where: bonds (distance) C4'-P energy: -130.048 bonds (distance) P-C4' energy: -127.353 flat angles C4'-P-C4' energy: -156.824 flat angles P-C4'-P energy: -87.262 tors. eta vs tors. theta energy: -159.911 Dist. restrs. and SS energy: -181.800 (S_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: 345 Temperature: 1.300000 Total energy: -1820.227235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.227235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.027235 (E_RNA) where: Base-Base interactions energy: -1047.155 where: short stacking energy: -459.301 Base-Backbone interact. energy: 0.877 local terms energy: -595.749882 where: bonds (distance) C4'-P energy: -129.094 bonds (distance) P-C4' energy: -140.991 flat angles C4'-P-C4' energy: -142.417 flat angles P-C4'-P energy: -93.109 tors. eta vs tors. theta energy: -90.139 Dist. restrs. and SS energy: -178.200 (S_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: -1501.850113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.850113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.250113 (E_RNA) where: Base-Base interactions energy: -801.321 where: short stacking energy: -386.651 Base-Backbone interact. energy: -2.987 local terms energy: -522.942664 where: bonds (distance) C4'-P energy: -147.667 bonds (distance) P-C4' energy: -114.045 flat angles C4'-P-C4' energy: -140.450 flat angles P-C4'-P energy: -60.310 tors. eta vs tors. theta energy: -60.471 Dist. restrs. and SS energy: -174.600 (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: 346 Temperature: 0.900000 Total energy: -3318.458019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.058019 (E_RNA) where: Base-Base interactions energy: -2207.024 where: short stacking energy: -904.430 Base-Backbone interact. energy: -2.474 local terms energy: -923.559964 where: bonds (distance) C4'-P energy: -154.273 bonds (distance) P-C4' energy: -176.806 flat angles C4'-P-C4' energy: -196.367 flat angles P-C4'-P energy: -132.994 tors. eta vs tors. theta energy: -263.120 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -3212.494552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.494552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.894552 (E_RNA) where: Base-Base interactions energy: -2178.148 where: short stacking energy: -908.615 Base-Backbone interact. energy: 3.084 local terms energy: -862.830288 where: bonds (distance) C4'-P energy: -158.721 bonds (distance) P-C4' energy: -164.727 flat angles C4'-P-C4' energy: -181.397 flat angles P-C4'-P energy: -117.394 tors. eta vs tors. theta energy: -240.591 Dist. restrs. and SS energy: -174.600 (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: 346 Temperature: 1.000000 Total energy: -3032.040590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.040590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.440590 (E_RNA) where: Base-Base interactions energy: -1990.549 where: short stacking energy: -836.355 Base-Backbone interact. energy: -6.088 local terms energy: -860.803431 where: bonds (distance) C4'-P energy: -151.951 bonds (distance) P-C4' energy: -162.551 flat angles C4'-P-C4' energy: -188.011 flat angles P-C4'-P energy: -121.704 tors. eta vs tors. theta energy: -236.586 Dist. restrs. and SS energy: -174.600 (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: 346 Temperature: 1.050000 Total energy: -2998.715278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.715278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.515278 (E_RNA) where: Base-Base interactions energy: -1948.407 where: short stacking energy: -813.600 Base-Backbone interact. energy: -0.374 local terms energy: -871.734725 where: bonds (distance) C4'-P energy: -157.515 bonds (distance) P-C4' energy: -151.026 flat angles C4'-P-C4' energy: -194.019 flat angles P-C4'-P energy: -136.676 tors. eta vs tors. theta energy: -232.498 Dist. restrs. and SS energy: -178.200 (S_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: -2743.587540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.587540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.187540 (E_RNA) where: Base-Base interactions energy: -1770.749 where: short stacking energy: -773.303 Base-Backbone interact. energy: 0.924 local terms energy: -797.362710 where: bonds (distance) C4'-P energy: -136.422 bonds (distance) P-C4' energy: -157.463 flat angles C4'-P-C4' energy: -168.767 flat angles P-C4'-P energy: -120.588 tors. eta vs tors. theta energy: -214.122 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2659.015207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.015207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.215207 (E_RNA) where: Base-Base interactions energy: -1750.719 where: short stacking energy: -734.974 Base-Backbone interact. energy: -2.655 local terms energy: -750.841069 where: bonds (distance) C4'-P energy: -127.819 bonds (distance) P-C4' energy: -149.381 flat angles C4'-P-C4' energy: -160.942 flat angles P-C4'-P energy: -122.522 tors. eta vs tors. theta energy: -190.177 Dist. restrs. and SS energy: -154.800 (S_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: 346 Temperature: 1.200000 Total energy: -2325.699884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.699884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.499884 (E_RNA) where: Base-Base interactions energy: -1454.701 where: short stacking energy: -631.459 Base-Backbone interact. energy: -0.952 local terms energy: -682.846863 where: bonds (distance) C4'-P energy: -108.220 bonds (distance) P-C4' energy: -134.955 flat angles C4'-P-C4' energy: -171.495 flat angles P-C4'-P energy: -92.635 tors. eta vs tors. theta energy: -175.542 Dist. restrs. and SS energy: -187.200 (S_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: -2363.414758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.414758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.214758 (E_RNA) where: Base-Base interactions energy: -1486.000 where: short stacking energy: -640.201 Base-Backbone interact. energy: 1.730 local terms energy: -691.944893 where: bonds (distance) C4'-P energy: -136.164 bonds (distance) P-C4' energy: -133.995 flat angles C4'-P-C4' energy: -147.921 flat angles P-C4'-P energy: -111.651 tors. eta vs tors. theta energy: -162.215 Dist. restrs. and SS energy: -187.200 (S_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: 346 Temperature: 1.300000 Total energy: -1817.296267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.296267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.696267 (E_RNA) where: Base-Base interactions energy: -1058.043 where: short stacking energy: -468.757 Base-Backbone interact. energy: 3.764 local terms energy: -579.416909 where: bonds (distance) C4'-P energy: -118.512 bonds (distance) P-C4' energy: -158.895 flat angles C4'-P-C4' energy: -125.363 flat angles P-C4'-P energy: -78.772 tors. eta vs tors. theta energy: -97.875 Dist. restrs. and SS energy: -183.600 (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: 346 Temperature: 1.350000 Total energy: -1492.167669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.167669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.167669 (E_RNA) where: Base-Base interactions energy: -823.344 where: short stacking energy: -396.057 Base-Backbone interact. energy: 3.114 local terms energy: -491.937635 where: bonds (distance) C4'-P energy: -124.687 bonds (distance) P-C4' energy: -121.768 flat angles C4'-P-C4' energy: -136.438 flat angles P-C4'-P energy: -63.443 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -3344.472032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3344.472032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.672032 (E_RNA) where: Base-Base interactions energy: -2229.320 where: short stacking energy: -919.630 Base-Backbone interact. energy: -3.212 local terms energy: -930.140027 where: bonds (distance) C4'-P energy: -162.102 bonds (distance) P-C4' energy: -171.511 flat angles C4'-P-C4' energy: -192.050 flat angles P-C4'-P energy: -133.240 tors. eta vs tors. theta energy: -271.237 Dist. restrs. and SS energy: -181.800 (S_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: 347 Temperature: 0.950000 Total energy: -3184.845250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.845250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3012.045250 (E_RNA) where: Base-Base interactions energy: -2127.201 where: short stacking energy: -871.029 Base-Backbone interact. energy: -4.945 local terms energy: -879.899359 where: bonds (distance) C4'-P energy: -180.359 bonds (distance) P-C4' energy: -153.163 flat angles C4'-P-C4' energy: -191.476 flat angles P-C4'-P energy: -124.808 tors. eta vs tors. theta energy: -230.093 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -3063.382034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.382034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.182034 (E_RNA) where: Base-Base interactions energy: -2035.984 where: short stacking energy: -860.858 Base-Backbone interact. energy: -5.508 local terms energy: -843.689440 where: bonds (distance) C4'-P energy: -162.715 bonds (distance) P-C4' energy: -131.771 flat angles C4'-P-C4' energy: -180.163 flat angles P-C4'-P energy: -136.962 tors. eta vs tors. theta energy: -232.078 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2971.754299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.754299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2795.354299 (E_RNA) where: Base-Base interactions energy: -1945.131 where: short stacking energy: -810.971 Base-Backbone interact. energy: -3.857 local terms energy: -846.366232 where: bonds (distance) C4'-P energy: -156.468 bonds (distance) P-C4' energy: -158.238 flat angles C4'-P-C4' energy: -185.102 flat angles P-C4'-P energy: -108.235 tors. eta vs tors. theta energy: -238.324 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2767.644231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.644231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.444231 (E_RNA) where: Base-Base interactions energy: -1808.983 where: short stacking energy: -750.295 Base-Backbone interact. energy: -1.439 local terms energy: -779.021459 where: bonds (distance) C4'-P energy: -133.076 bonds (distance) P-C4' energy: -163.729 flat angles C4'-P-C4' energy: -151.945 flat angles P-C4'-P energy: -109.277 tors. eta vs tors. theta energy: -220.994 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2696.771594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.771594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.771594 (E_RNA) where: Base-Base interactions energy: -1774.299 where: short stacking energy: -735.167 Base-Backbone interact. energy: -1.682 local terms energy: -758.790666 where: bonds (distance) C4'-P energy: -148.459 bonds (distance) P-C4' energy: -150.915 flat angles C4'-P-C4' energy: -165.642 flat angles P-C4'-P energy: -108.442 tors. eta vs tors. theta energy: -185.332 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2300.975515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.975515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.975515 (E_RNA) where: Base-Base interactions energy: -1436.383 where: short stacking energy: -653.039 Base-Backbone interact. energy: -1.129 local terms energy: -683.463740 where: bonds (distance) C4'-P energy: -115.381 bonds (distance) P-C4' energy: -151.748 flat angles C4'-P-C4' energy: -153.336 flat angles P-C4'-P energy: -101.956 tors. eta vs tors. theta energy: -161.043 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2377.368912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.368912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.968912 (E_RNA) where: Base-Base interactions energy: -1510.482 where: short stacking energy: -669.761 Base-Backbone interact. energy: 0.683 local terms energy: -682.169545 where: bonds (distance) C4'-P energy: -131.318 bonds (distance) P-C4' energy: -143.812 flat angles C4'-P-C4' energy: -161.466 flat angles P-C4'-P energy: -78.896 tors. eta vs tors. theta energy: -166.678 Dist. restrs. and SS energy: -185.400 (S_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: 347 Temperature: 1.300000 Total energy: -1782.804601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.804601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.204601 (E_RNA) where: Base-Base interactions energy: -1023.939 where: short stacking energy: -458.395 Base-Backbone interact. energy: 0.742 local terms energy: -576.007737 where: bonds (distance) C4'-P energy: -126.697 bonds (distance) P-C4' energy: -149.427 flat angles C4'-P-C4' energy: -132.775 flat angles P-C4'-P energy: -98.486 tors. eta vs tors. theta energy: -68.623 Dist. restrs. and SS energy: -183.600 (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: 347 Temperature: 1.350000 Total energy: -1487.378524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.378524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1305.578524 (E_RNA) where: Base-Base interactions energy: -830.639 where: short stacking energy: -398.250 Base-Backbone interact. energy: -2.242 local terms energy: -472.697970 where: bonds (distance) C4'-P energy: -104.181 bonds (distance) P-C4' energy: -111.365 flat angles C4'-P-C4' energy: -119.480 flat angles P-C4'-P energy: -79.881 tors. eta vs tors. theta energy: -57.790 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -3317.061725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.061725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.661725 (E_RNA) where: Base-Base interactions energy: -2218.089 where: short stacking energy: -909.401 Base-Backbone interact. energy: -2.287 local terms energy: -911.286111 where: bonds (distance) C4'-P energy: -155.854 bonds (distance) P-C4' energy: -167.777 flat angles C4'-P-C4' energy: -191.490 flat angles P-C4'-P energy: -132.884 tors. eta vs tors. theta energy: -263.281 Dist. restrs. and SS energy: -185.400 (S_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: 348 Temperature: 0.950000 Total energy: -3206.486368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.486368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.886368 (E_RNA) where: Base-Base interactions energy: -2163.894 where: short stacking energy: -896.334 Base-Backbone interact. energy: -0.124 local terms energy: -867.868248 where: bonds (distance) C4'-P energy: -154.015 bonds (distance) P-C4' energy: -157.961 flat angles C4'-P-C4' energy: -173.265 flat angles P-C4'-P energy: -139.471 tors. eta vs tors. theta energy: -243.156 Dist. restrs. and SS energy: -174.600 (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: 348 Temperature: 1.000000 Total energy: -3030.666897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3030.666897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.066897 (E_RNA) where: Base-Base interactions energy: -2038.641 where: short stacking energy: -877.907 Base-Backbone interact. energy: -5.491 local terms energy: -811.935279 where: bonds (distance) C4'-P energy: -143.427 bonds (distance) P-C4' energy: -151.794 flat angles C4'-P-C4' energy: -192.150 flat angles P-C4'-P energy: -105.039 tors. eta vs tors. theta energy: -219.525 Dist. restrs. and SS energy: -174.600 (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: 348 Temperature: 1.050000 Total energy: -3001.882120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3001.882120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.282120 (E_RNA) where: Base-Base interactions energy: -1975.676 where: short stacking energy: -822.303 Base-Backbone interact. energy: -2.212 local terms energy: -849.394477 where: bonds (distance) C4'-P energy: -151.643 bonds (distance) P-C4' energy: -165.109 flat angles C4'-P-C4' energy: -175.610 flat angles P-C4'-P energy: -121.962 tors. eta vs tors. theta energy: -235.071 Dist. restrs. and SS energy: -174.600 (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: 348 Temperature: 1.100000 Total energy: -2786.049421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.049421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.649421 (E_RNA) where: Base-Base interactions energy: -1784.242 where: short stacking energy: -779.151 Base-Backbone interact. energy: -4.600 local terms energy: -820.807308 where: bonds (distance) C4'-P energy: -156.216 bonds (distance) P-C4' energy: -164.128 flat angles C4'-P-C4' energy: -163.074 flat angles P-C4'-P energy: -115.136 tors. eta vs tors. theta energy: -222.253 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2686.170840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.170840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.970840 (E_RNA) where: Base-Base interactions energy: -1742.267 where: short stacking energy: -726.414 Base-Backbone interact. energy: -3.961 local terms energy: -779.742830 where: bonds (distance) C4'-P energy: -133.365 bonds (distance) P-C4' energy: -153.120 flat angles C4'-P-C4' energy: -190.051 flat angles P-C4'-P energy: -112.627 tors. eta vs tors. theta energy: -190.581 Dist. restrs. and SS energy: -160.200 (S_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: 348 Temperature: 1.200000 Total energy: -2352.923720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.923720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.123720 (E_RNA) where: Base-Base interactions energy: -1467.773 where: short stacking energy: -641.970 Base-Backbone interact. energy: -4.764 local terms energy: -698.586779 where: bonds (distance) C4'-P energy: -140.659 bonds (distance) P-C4' energy: -155.370 flat angles C4'-P-C4' energy: -156.718 flat angles P-C4'-P energy: -80.221 tors. eta vs tors. theta energy: -165.618 Dist. restrs. and SS energy: -181.800 (S_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: 348 Temperature: 1.250000 Total energy: -2286.507332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.507332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.307332 (E_RNA) where: Base-Base interactions energy: -1465.110 where: short stacking energy: -613.457 Base-Backbone interact. energy: -3.444 local terms energy: -630.753551 where: bonds (distance) C4'-P energy: -127.606 bonds (distance) P-C4' energy: -130.474 flat angles C4'-P-C4' energy: -143.310 flat angles P-C4'-P energy: -95.213 tors. eta vs tors. theta energy: -134.151 Dist. restrs. and SS energy: -187.200 (S_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: 348 Temperature: 1.300000 Total energy: -1809.433709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.433709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.033709 (E_RNA) where: Base-Base interactions energy: -1063.548 where: short stacking energy: -492.308 Base-Backbone interact. energy: 2.176 local terms energy: -562.661526 where: bonds (distance) C4'-P energy: -121.198 bonds (distance) P-C4' energy: -130.088 flat angles C4'-P-C4' energy: -148.191 flat angles P-C4'-P energy: -76.387 tors. eta vs tors. theta energy: -86.798 Dist. restrs. and SS energy: -185.400 (S_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: 348 Temperature: 1.350000 Total energy: -1494.846098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.846098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.446098 (E_RNA) where: Base-Base interactions energy: -817.257 where: short stacking energy: -378.037 Base-Backbone interact. energy: 7.198 local terms energy: -508.386674 where: bonds (distance) C4'-P energy: -120.463 bonds (distance) P-C4' energy: -153.184 flat angles C4'-P-C4' energy: -148.738 flat angles P-C4'-P energy: -55.261 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -3344.041477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3344.041477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.841477 (E_RNA) where: Base-Base interactions energy: -2246.193 where: short stacking energy: -938.932 Base-Backbone interact. energy: -3.163 local terms energy: -907.484758 where: bonds (distance) C4'-P energy: -152.401 bonds (distance) P-C4' energy: -160.505 flat angles C4'-P-C4' energy: -192.073 flat angles P-C4'-P energy: -133.269 tors. eta vs tors. theta energy: -269.236 Dist. restrs. and SS energy: -187.200 (S_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: 349 Temperature: 0.950000 Total energy: -3204.450096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.450096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3029.850096 (E_RNA) where: Base-Base interactions energy: -2157.731 where: short stacking energy: -900.689 Base-Backbone interact. energy: -2.930 local terms energy: -869.188439 where: bonds (distance) C4'-P energy: -150.060 bonds (distance) P-C4' energy: -150.776 flat angles C4'-P-C4' energy: -198.630 flat angles P-C4'-P energy: -126.139 tors. eta vs tors. theta energy: -243.582 Dist. restrs. and SS energy: -174.600 (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: 349 Temperature: 1.000000 Total energy: -3044.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.102577 (E_RNA) where: Base-Base interactions energy: -2001.191 where: short stacking energy: -855.811 Base-Backbone interact. energy: -10.119 local terms energy: -854.792900 where: bonds (distance) C4'-P energy: -155.794 bonds (distance) P-C4' energy: -158.013 flat angles C4'-P-C4' energy: -180.647 flat angles P-C4'-P energy: -128.381 tors. eta vs tors. theta energy: -231.958 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2989.700675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.700675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.100675 (E_RNA) where: Base-Base interactions energy: -1999.300 where: short stacking energy: -833.414 Base-Backbone interact. energy: -2.921 local terms energy: -812.880639 where: bonds (distance) C4'-P energy: -138.364 bonds (distance) P-C4' energy: -144.859 flat angles C4'-P-C4' energy: -168.967 flat angles P-C4'-P energy: -123.969 tors. eta vs tors. theta energy: -236.721 Dist. restrs. and SS energy: -174.600 (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: 349 Temperature: 1.100000 Total energy: -2750.485942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.485942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2579.485942 (E_RNA) where: Base-Base interactions energy: -1760.827 where: short stacking energy: -772.773 Base-Backbone interact. energy: -2.790 local terms energy: -815.869008 where: bonds (distance) C4'-P energy: -140.678 bonds (distance) P-C4' energy: -154.798 flat angles C4'-P-C4' energy: -185.210 flat angles P-C4'-P energy: -120.915 tors. eta vs tors. theta energy: -214.267 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -2684.886706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.886706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.886706 (E_RNA) where: Base-Base interactions energy: -1758.192 where: short stacking energy: -732.550 Base-Backbone interact. energy: -1.133 local terms energy: -763.561997 where: bonds (distance) C4'-P energy: -130.699 bonds (distance) P-C4' energy: -154.530 flat angles C4'-P-C4' energy: -160.157 flat angles P-C4'-P energy: -119.670 tors. eta vs tors. theta energy: -198.506 Dist. restrs. and SS energy: -162.000 (S_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: 349 Temperature: 1.200000 Total energy: -2309.167847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.167847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.567847 (E_RNA) where: Base-Base interactions energy: -1442.177 where: short stacking energy: -644.454 Base-Backbone interact. energy: 1.647 local terms energy: -685.037829 where: bonds (distance) C4'-P energy: -136.363 bonds (distance) P-C4' energy: -137.938 flat angles C4'-P-C4' energy: -141.443 flat angles P-C4'-P energy: -109.344 tors. eta vs tors. theta energy: -159.950 Dist. restrs. and SS energy: -183.600 (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: 349 Temperature: 1.250000 Total energy: -2277.089241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.089241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.689241 (E_RNA) where: Base-Base interactions energy: -1440.019 where: short stacking energy: -619.435 Base-Backbone interact. energy: -5.575 local terms energy: -646.095634 where: bonds (distance) C4'-P energy: -130.906 bonds (distance) P-C4' energy: -130.937 flat angles C4'-P-C4' energy: -153.211 flat angles P-C4'-P energy: -78.759 tors. eta vs tors. theta energy: -152.282 Dist. restrs. and SS energy: -185.400 (S_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: 349 Temperature: 1.300000 Total energy: -1805.902829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.302829 (E_RNA) where: Base-Base interactions energy: -1050.336 where: short stacking energy: -486.882 Base-Backbone interact. energy: 0.253 local terms energy: -572.219039 where: bonds (distance) C4'-P energy: -117.524 bonds (distance) P-C4' energy: -144.756 flat angles C4'-P-C4' energy: -133.463 flat angles P-C4'-P energy: -89.421 tors. eta vs tors. theta energy: -87.055 Dist. restrs. and SS energy: -183.600 (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: 349 Temperature: 1.350000 Total energy: -1556.203792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.203792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.003792 (E_RNA) where: Base-Base interactions energy: -852.504 where: short stacking energy: -389.352 Base-Backbone interact. energy: -2.465 local terms energy: -514.034659 where: bonds (distance) C4'-P energy: -121.838 bonds (distance) P-C4' energy: -127.353 flat angles C4'-P-C4' energy: -138.864 flat angles P-C4'-P energy: -61.469 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -3366.862185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3366.862185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.662185 (E_RNA) where: Base-Base interactions energy: -2258.180 where: short stacking energy: -941.882 Base-Backbone interact. energy: 1.907 local terms energy: -923.389534 where: bonds (distance) C4'-P energy: -170.909 bonds (distance) P-C4' energy: -167.603 flat angles C4'-P-C4' energy: -184.857 flat angles P-C4'-P energy: -131.745 tors. eta vs tors. theta energy: -268.276 Dist. restrs. and SS energy: -187.200 (S_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: 350 Temperature: 0.950000 Total energy: -3200.985459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.985459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.785459 (E_RNA) where: Base-Base interactions energy: -2138.869 where: short stacking energy: -914.026 Base-Backbone interact. energy: -0.762 local terms energy: -892.154561 where: bonds (distance) C4'-P energy: -156.982 bonds (distance) P-C4' energy: -158.685 flat angles C4'-P-C4' energy: -173.609 flat angles P-C4'-P energy: -141.515 tors. eta vs tors. theta energy: -261.363 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -3053.272301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.272301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.072301 (E_RNA) where: Base-Base interactions energy: -2035.645 where: short stacking energy: -868.716 Base-Backbone interact. energy: -6.072 local terms energy: -833.355188 where: bonds (distance) C4'-P energy: -151.652 bonds (distance) P-C4' energy: -137.520 flat angles C4'-P-C4' energy: -182.770 flat angles P-C4'-P energy: -130.337 tors. eta vs tors. theta energy: -231.076 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2927.852697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2927.852697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.852697 (E_RNA) where: Base-Base interactions energy: -1945.031 where: short stacking energy: -811.595 Base-Backbone interact. energy: -2.193 local terms energy: -800.629342 where: bonds (distance) C4'-P energy: -149.288 bonds (distance) P-C4' energy: -142.734 flat angles C4'-P-C4' energy: -177.754 flat angles P-C4'-P energy: -105.665 tors. eta vs tors. theta energy: -225.189 Dist. restrs. and SS energy: -180.000 (S_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: 350 Temperature: 1.100000 Total energy: -2788.311251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.311251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.711251 (E_RNA) where: Base-Base interactions energy: -1819.456 where: short stacking energy: -761.337 Base-Backbone interact. energy: -4.579 local terms energy: -789.676008 where: bonds (distance) C4'-P energy: -155.851 bonds (distance) P-C4' energy: -148.060 flat angles C4'-P-C4' energy: -170.146 flat angles P-C4'-P energy: -118.157 tors. eta vs tors. theta energy: -197.463 Dist. restrs. and SS energy: -174.600 (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: 350 Temperature: 1.150000 Total energy: -2695.564501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.564501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.564501 (E_RNA) where: Base-Base interactions energy: -1784.408 where: short stacking energy: -744.103 Base-Backbone interact. energy: 2.203 local terms energy: -751.359615 where: bonds (distance) C4'-P energy: -135.734 bonds (distance) P-C4' energy: -133.630 flat angles C4'-P-C4' energy: -158.473 flat angles P-C4'-P energy: -114.539 tors. eta vs tors. theta energy: -208.984 Dist. restrs. and SS energy: -162.000 (S_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: 350 Temperature: 1.200000 Total energy: -2362.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.391695 (E_RNA) where: Base-Base interactions energy: -1469.307 where: short stacking energy: -631.286 Base-Backbone interact. energy: -1.462 local terms energy: -706.622395 where: bonds (distance) C4'-P energy: -153.449 bonds (distance) P-C4' energy: -155.312 flat angles C4'-P-C4' energy: -158.201 flat angles P-C4'-P energy: -83.706 tors. eta vs tors. theta energy: -155.955 Dist. restrs. and SS energy: -185.400 (S_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: 350 Temperature: 1.250000 Total energy: -2224.828119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.828119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.228119 (E_RNA) where: Base-Base interactions energy: -1364.785 where: short stacking energy: -601.151 Base-Backbone interact. energy: -2.970 local terms energy: -673.472630 where: bonds (distance) C4'-P energy: -134.237 bonds (distance) P-C4' energy: -141.001 flat angles C4'-P-C4' energy: -143.089 flat angles P-C4'-P energy: -104.507 tors. eta vs tors. theta energy: -150.639 Dist. restrs. and SS energy: -183.600 (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: 350 Temperature: 1.300000 Total energy: -1908.308039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.308039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.908039 (E_RNA) where: Base-Base interactions energy: -1141.684 where: short stacking energy: -513.939 Base-Backbone interact. energy: 4.875 local terms energy: -586.098881 where: bonds (distance) C4'-P energy: -141.188 bonds (distance) P-C4' energy: -148.648 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -82.105 tors. eta vs tors. theta energy: -93.377 Dist. restrs. and SS energy: -185.400 (S_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: 350 Temperature: 1.350000 Total energy: -1584.727757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.727757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1399.327757 (E_RNA) where: Base-Base interactions energy: -899.244 where: short stacking energy: -402.679 Base-Backbone interact. energy: -0.952 local terms energy: -499.131240 where: bonds (distance) C4'-P energy: -111.416 bonds (distance) P-C4' energy: -136.463 flat angles C4'-P-C4' energy: -145.279 flat angles P-C4'-P energy: -66.646 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -3336.040296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3336.040296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.640296 (E_RNA) where: Base-Base interactions energy: -2228.820 where: short stacking energy: -929.282 Base-Backbone interact. energy: -7.169 local terms energy: -914.651377 where: bonds (distance) C4'-P energy: -159.654 bonds (distance) P-C4' energy: -157.591 flat angles C4'-P-C4' energy: -197.024 flat angles P-C4'-P energy: -133.646 tors. eta vs tors. theta energy: -266.736 Dist. restrs. and SS energy: -185.400 (S_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: 351 Temperature: 0.950000 Total energy: -3192.690141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.690141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3019.890141 (E_RNA) where: Base-Base interactions energy: -2156.476 where: short stacking energy: -906.956 Base-Backbone interact. energy: -2.530 local terms energy: -860.883189 where: bonds (distance) C4'-P energy: -150.160 bonds (distance) P-C4' energy: -159.438 flat angles C4'-P-C4' energy: -190.165 flat angles P-C4'-P energy: -120.870 tors. eta vs tors. theta energy: -240.250 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -3031.254987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.254987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.854987 (E_RNA) where: Base-Base interactions energy: -1986.387 where: short stacking energy: -839.605 Base-Backbone interact. energy: -2.627 local terms energy: -865.841397 where: bonds (distance) C4'-P energy: -149.511 bonds (distance) P-C4' energy: -168.340 flat angles C4'-P-C4' energy: -191.116 flat angles P-C4'-P energy: -132.587 tors. eta vs tors. theta energy: -224.287 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -3005.539136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.539136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.139136 (E_RNA) where: Base-Base interactions energy: -1985.767 where: short stacking energy: -831.065 Base-Backbone interact. energy: -4.639 local terms energy: -838.733168 where: bonds (distance) C4'-P energy: -152.589 bonds (distance) P-C4' energy: -144.829 flat angles C4'-P-C4' energy: -194.967 flat angles P-C4'-P energy: -118.030 tors. eta vs tors. theta energy: -228.319 Dist. restrs. and SS energy: -176.400 (S_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: 351 Temperature: 1.100000 Total energy: -2761.413624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.413624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.213624 (E_RNA) where: Base-Base interactions energy: -1784.998 where: short stacking energy: -765.758 Base-Backbone interact. energy: -3.083 local terms energy: -795.132373 where: bonds (distance) C4'-P energy: -149.427 bonds (distance) P-C4' energy: -136.505 flat angles C4'-P-C4' energy: -170.875 flat angles P-C4'-P energy: -122.274 tors. eta vs tors. theta energy: -216.051 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2715.317114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.317114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.717114 (E_RNA) where: Base-Base interactions energy: -1800.452 where: short stacking energy: -752.924 Base-Backbone interact. energy: 9.794 local terms energy: -759.059401 where: bonds (distance) C4'-P energy: -140.788 bonds (distance) P-C4' energy: -124.133 flat angles C4'-P-C4' energy: -177.122 flat angles P-C4'-P energy: -109.851 tors. eta vs tors. theta energy: -207.166 Dist. restrs. and SS energy: -165.600 (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: 351 Temperature: 1.200000 Total energy: -2375.524822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.524822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.124822 (E_RNA) where: Base-Base interactions energy: -1516.538 where: short stacking energy: -630.027 Base-Backbone interact. energy: -1.792 local terms energy: -671.794903 where: bonds (distance) C4'-P energy: -131.482 bonds (distance) P-C4' energy: -124.003 flat angles C4'-P-C4' energy: -150.205 flat angles P-C4'-P energy: -113.810 tors. eta vs tors. theta energy: -152.295 Dist. restrs. and SS energy: -185.400 (S_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: 351 Temperature: 1.250000 Total energy: -2240.057546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.057546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.457546 (E_RNA) where: Base-Base interactions energy: -1387.476 where: short stacking energy: -614.681 Base-Backbone interact. energy: 0.226 local terms energy: -669.207773 where: bonds (distance) C4'-P energy: -121.213 bonds (distance) P-C4' energy: -149.450 flat angles C4'-P-C4' energy: -138.667 flat angles P-C4'-P energy: -99.906 tors. eta vs tors. theta energy: -159.970 Dist. restrs. and SS energy: -183.600 (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: 351 Temperature: 1.300000 Total energy: -1907.505282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.505282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.705282 (E_RNA) where: Base-Base interactions energy: -1143.361 where: short stacking energy: -523.458 Base-Backbone interact. energy: 1.439 local terms energy: -583.783424 where: bonds (distance) C4'-P energy: -128.831 bonds (distance) P-C4' energy: -146.399 flat angles C4'-P-C4' energy: -124.122 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -102.964 Dist. restrs. and SS energy: -181.800 (S_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: 351 Temperature: 1.350000 Total energy: -1560.127783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.127783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.127783 (E_RNA) where: Base-Base interactions energy: -877.127 where: short stacking energy: -416.404 Base-Backbone interact. energy: -1.473 local terms energy: -501.527148 where: bonds (distance) C4'-P energy: -143.167 bonds (distance) P-C4' energy: -115.296 flat angles C4'-P-C4' energy: -111.027 flat angles P-C4'-P energy: -77.500 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -3350.270240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3350.270240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.870240 (E_RNA) where: Base-Base interactions energy: -2250.073 where: short stacking energy: -912.984 Base-Backbone interact. energy: 1.317 local terms energy: -916.114233 where: bonds (distance) C4'-P energy: -179.118 bonds (distance) P-C4' energy: -170.524 flat angles C4'-P-C4' energy: -186.591 flat angles P-C4'-P energy: -116.954 tors. eta vs tors. theta energy: -262.927 Dist. restrs. and SS energy: -185.400 (S_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: 352 Temperature: 0.950000 Total energy: -3217.313300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.313300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3044.513300 (E_RNA) where: Base-Base interactions energy: -2175.041 where: short stacking energy: -929.068 Base-Backbone interact. energy: -5.165 local terms energy: -864.307316 where: bonds (distance) C4'-P energy: -145.170 bonds (distance) P-C4' energy: -139.762 flat angles C4'-P-C4' energy: -197.942 flat angles P-C4'-P energy: -128.631 tors. eta vs tors. theta energy: -252.802 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -3064.096675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.096675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.896675 (E_RNA) where: Base-Base interactions energy: -2023.205 where: short stacking energy: -842.884 Base-Backbone interact. energy: -5.477 local terms energy: -857.215100 where: bonds (distance) C4'-P energy: -151.375 bonds (distance) P-C4' energy: -162.094 flat angles C4'-P-C4' energy: -185.071 flat angles P-C4'-P energy: -116.109 tors. eta vs tors. theta energy: -242.566 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2969.297537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.297537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.697537 (E_RNA) where: Base-Base interactions energy: -1977.241 where: short stacking energy: -844.223 Base-Backbone interact. energy: -4.119 local terms energy: -813.337680 where: bonds (distance) C4'-P energy: -134.984 bonds (distance) P-C4' energy: -154.847 flat angles C4'-P-C4' energy: -180.053 flat angles P-C4'-P energy: -113.390 tors. eta vs tors. theta energy: -230.064 Dist. restrs. and SS energy: -174.600 (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: 352 Temperature: 1.100000 Total energy: -2762.205122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.205122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.605122 (E_RNA) where: Base-Base interactions energy: -1827.293 where: short stacking energy: -785.241 Base-Backbone interact. energy: 1.984 local terms energy: -762.296370 where: bonds (distance) C4'-P energy: -149.755 bonds (distance) P-C4' energy: -128.861 flat angles C4'-P-C4' energy: -173.433 flat angles P-C4'-P energy: -102.175 tors. eta vs tors. theta energy: -208.072 Dist. restrs. and SS energy: -174.600 (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: 352 Temperature: 1.150000 Total energy: -2736.331633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.331633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.331633 (E_RNA) where: Base-Base interactions energy: -1802.066 where: short stacking energy: -771.723 Base-Backbone interact. energy: -5.991 local terms energy: -766.274965 where: bonds (distance) C4'-P energy: -134.925 bonds (distance) P-C4' energy: -135.433 flat angles C4'-P-C4' energy: -178.984 flat angles P-C4'-P energy: -109.666 tors. eta vs tors. theta energy: -207.267 Dist. restrs. and SS energy: -162.000 (S_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: 352 Temperature: 1.200000 Total energy: -2423.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.030940 (E_RNA) where: Base-Base interactions energy: -1553.611 where: short stacking energy: -676.696 Base-Backbone interact. energy: -2.873 local terms energy: -683.546638 where: bonds (distance) C4'-P energy: -139.378 bonds (distance) P-C4' energy: -149.288 flat angles C4'-P-C4' energy: -162.148 flat angles P-C4'-P energy: -76.660 tors. eta vs tors. theta energy: -156.073 Dist. restrs. and SS energy: -183.600 (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: 352 Temperature: 1.250000 Total energy: -2269.340237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.340237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.340237 (E_RNA) where: Base-Base interactions energy: -1406.072 where: short stacking energy: -599.866 Base-Backbone interact. energy: -4.454 local terms energy: -678.814104 where: bonds (distance) C4'-P energy: -141.059 bonds (distance) P-C4' energy: -147.912 flat angles C4'-P-C4' energy: -141.165 flat angles P-C4'-P energy: -99.463 tors. eta vs tors. theta energy: -149.215 Dist. restrs. and SS energy: -180.000 (S_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: 352 Temperature: 1.300000 Total energy: -1837.640132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.640132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.240132 (E_RNA) where: Base-Base interactions energy: -1086.670 where: short stacking energy: -515.119 Base-Backbone interact. energy: 1.801 local terms energy: -567.370580 where: bonds (distance) C4'-P energy: -113.625 bonds (distance) P-C4' energy: -156.867 flat angles C4'-P-C4' energy: -141.902 flat angles P-C4'-P energy: -65.347 tors. eta vs tors. theta energy: -89.630 Dist. restrs. and SS energy: -185.400 (S_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: 352 Temperature: 1.350000 Total energy: -1652.303203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.303203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.503203 (E_RNA) where: Base-Base interactions energy: -944.516 where: short stacking energy: -428.332 Base-Backbone interact. energy: -3.727 local terms energy: -522.259632 where: bonds (distance) C4'-P energy: -140.095 bonds (distance) P-C4' energy: -121.677 flat angles C4'-P-C4' energy: -133.329 flat angles P-C4'-P energy: -67.212 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -3344.716825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3344.716825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.116825 (E_RNA) where: Base-Base interactions energy: -2258.818 where: short stacking energy: -916.957 Base-Backbone interact. energy: -6.613 local terms energy: -895.686050 where: bonds (distance) C4'-P energy: -168.273 bonds (distance) P-C4' energy: -155.701 flat angles C4'-P-C4' energy: -188.045 flat angles P-C4'-P energy: -118.623 tors. eta vs tors. theta energy: -265.045 Dist. restrs. and SS energy: -183.600 (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: 353 Temperature: 0.950000 Total energy: -3174.867459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.867459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.067459 (E_RNA) where: Base-Base interactions energy: -2108.873 where: short stacking energy: -896.874 Base-Backbone interact. energy: 0.595 local terms energy: -893.789959 where: bonds (distance) C4'-P energy: -156.697 bonds (distance) P-C4' energy: -160.927 flat angles C4'-P-C4' energy: -195.300 flat angles P-C4'-P energy: -132.878 tors. eta vs tors. theta energy: -247.988 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -3104.848594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3104.848594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.648594 (E_RNA) where: Base-Base interactions energy: -2047.080 where: short stacking energy: -867.653 Base-Backbone interact. energy: -2.947 local terms energy: -876.621836 where: bonds (distance) C4'-P energy: -154.510 bonds (distance) P-C4' energy: -171.868 flat angles C4'-P-C4' energy: -191.987 flat angles P-C4'-P energy: -118.740 tors. eta vs tors. theta energy: -239.517 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2965.786672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.786672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2789.386672 (E_RNA) where: Base-Base interactions energy: -1955.819 where: short stacking energy: -828.137 Base-Backbone interact. energy: -7.837 local terms energy: -825.731252 where: bonds (distance) C4'-P energy: -153.212 bonds (distance) P-C4' energy: -150.443 flat angles C4'-P-C4' energy: -170.135 flat angles P-C4'-P energy: -124.138 tors. eta vs tors. theta energy: -227.803 Dist. restrs. and SS energy: -176.400 (S_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: 353 Temperature: 1.100000 Total energy: -2748.426226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.426226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.026226 (E_RNA) where: Base-Base interactions energy: -1791.322 where: short stacking energy: -749.914 Base-Backbone interact. energy: 0.664 local terms energy: -781.368132 where: bonds (distance) C4'-P energy: -122.453 bonds (distance) P-C4' energy: -152.995 flat angles C4'-P-C4' energy: -181.317 flat angles P-C4'-P energy: -109.665 tors. eta vs tors. theta energy: -214.937 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2715.673802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.673802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.673802 (E_RNA) where: Base-Base interactions energy: -1819.549 where: short stacking energy: -755.967 Base-Backbone interact. energy: -4.975 local terms energy: -729.149754 where: bonds (distance) C4'-P energy: -122.010 bonds (distance) P-C4' energy: -125.733 flat angles C4'-P-C4' energy: -160.703 flat angles P-C4'-P energy: -112.987 tors. eta vs tors. theta energy: -207.717 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2401.025476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.025476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.825476 (E_RNA) where: Base-Base interactions energy: -1543.969 where: short stacking energy: -635.758 Base-Backbone interact. energy: 0.046 local terms energy: -678.902062 where: bonds (distance) C4'-P energy: -128.426 bonds (distance) P-C4' energy: -134.432 flat angles C4'-P-C4' energy: -151.906 flat angles P-C4'-P energy: -91.333 tors. eta vs tors. theta energy: -172.804 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -2214.924597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.924597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.324597 (E_RNA) where: Base-Base interactions energy: -1353.950 where: short stacking energy: -588.194 Base-Backbone interact. energy: 1.107 local terms energy: -678.481111 where: bonds (distance) C4'-P energy: -142.579 bonds (distance) P-C4' energy: -118.504 flat angles C4'-P-C4' energy: -175.814 flat angles P-C4'-P energy: -96.111 tors. eta vs tors. theta energy: -145.472 Dist. restrs. and SS energy: -183.600 (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: 353 Temperature: 1.300000 Total energy: -1824.792058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.792058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.192058 (E_RNA) where: Base-Base interactions energy: -1106.833 where: short stacking energy: -486.335 Base-Backbone interact. energy: 4.842 local terms energy: -539.200667 where: bonds (distance) C4'-P energy: -106.033 bonds (distance) P-C4' energy: -116.751 flat angles C4'-P-C4' energy: -148.796 flat angles P-C4'-P energy: -82.717 tors. eta vs tors. theta energy: -84.904 Dist. restrs. and SS energy: -183.600 (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: 353 Temperature: 1.350000 Total energy: -1588.603552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.603552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.203552 (E_RNA) where: Base-Base interactions energy: -875.805 where: short stacking energy: -409.048 Base-Backbone interact. energy: 6.800 local terms energy: -534.199139 where: bonds (distance) C4'-P energy: -132.632 bonds (distance) P-C4' energy: -147.202 flat angles C4'-P-C4' energy: -123.905 flat angles P-C4'-P energy: -61.616 tors. eta vs tors. theta energy: -68.844 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -3356.301224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3356.301224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.901224 (E_RNA) where: Base-Base interactions energy: -2240.823 where: short stacking energy: -928.440 Base-Backbone interact. energy: -3.435 local terms energy: -926.643361 where: bonds (distance) C4'-P energy: -159.125 bonds (distance) P-C4' energy: -163.468 flat angles C4'-P-C4' energy: -194.748 flat angles P-C4'-P energy: -137.762 tors. eta vs tors. theta energy: -271.540 Dist. restrs. and SS energy: -185.400 (S_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: 354 Temperature: 0.950000 Total energy: -3203.395084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.395084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.595084 (E_RNA) where: Base-Base interactions energy: -2153.109 where: short stacking energy: -909.756 Base-Backbone interact. energy: -3.273 local terms energy: -874.213304 where: bonds (distance) C4'-P energy: -142.267 bonds (distance) P-C4' energy: -173.738 flat angles C4'-P-C4' energy: -189.563 flat angles P-C4'-P energy: -126.936 tors. eta vs tors. theta energy: -241.709 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -3063.386031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.386031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.186031 (E_RNA) where: Base-Base interactions energy: -2052.815 where: short stacking energy: -833.489 Base-Backbone interact. energy: -2.828 local terms energy: -829.542962 where: bonds (distance) C4'-P energy: -127.338 bonds (distance) P-C4' energy: -154.245 flat angles C4'-P-C4' energy: -193.668 flat angles P-C4'-P energy: -121.285 tors. eta vs tors. theta energy: -233.006 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2960.461060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.461060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2782.261060 (E_RNA) where: Base-Base interactions energy: -1916.252 where: short stacking energy: -816.017 Base-Backbone interact. energy: -6.068 local terms energy: -859.940669 where: bonds (distance) C4'-P energy: -157.085 bonds (distance) P-C4' energy: -175.316 flat angles C4'-P-C4' energy: -182.435 flat angles P-C4'-P energy: -113.202 tors. eta vs tors. theta energy: -231.903 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2799.959100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.959100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.759100 (E_RNA) where: Base-Base interactions energy: -1791.755 where: short stacking energy: -764.571 Base-Backbone interact. energy: -1.096 local terms energy: -828.907723 where: bonds (distance) C4'-P energy: -155.204 bonds (distance) P-C4' energy: -173.908 flat angles C4'-P-C4' energy: -168.913 flat angles P-C4'-P energy: -112.099 tors. eta vs tors. theta energy: -218.783 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2719.600299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.600299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.600299 (E_RNA) where: Base-Base interactions energy: -1823.713 where: short stacking energy: -764.713 Base-Backbone interact. energy: -3.188 local terms energy: -730.698423 where: bonds (distance) C4'-P energy: -146.400 bonds (distance) P-C4' energy: -147.364 flat angles C4'-P-C4' energy: -149.070 flat angles P-C4'-P energy: -101.541 tors. eta vs tors. theta energy: -186.323 Dist. restrs. and SS energy: -162.000 (S_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: -2423.008521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.008521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.408521 (E_RNA) where: Base-Base interactions energy: -1536.012 where: short stacking energy: -658.120 Base-Backbone interact. energy: 1.229 local terms energy: -704.625277 where: bonds (distance) C4'-P energy: -143.224 bonds (distance) P-C4' energy: -155.809 flat angles C4'-P-C4' energy: -153.934 flat angles P-C4'-P energy: -80.795 tors. eta vs tors. theta energy: -170.863 Dist. restrs. and SS energy: -183.600 (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: 354 Temperature: 1.250000 Total energy: -2179.213442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.213442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.813442 (E_RNA) where: Base-Base interactions energy: -1343.798 where: short stacking energy: -569.172 Base-Backbone interact. energy: -3.711 local terms energy: -646.304313 where: bonds (distance) C4'-P energy: -129.902 bonds (distance) P-C4' energy: -135.104 flat angles C4'-P-C4' energy: -154.594 flat angles P-C4'-P energy: -79.278 tors. eta vs tors. theta energy: -147.426 Dist. restrs. and SS energy: -185.400 (S_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: 354 Temperature: 1.300000 Total energy: -1835.299300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.299300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.299300 (E_RNA) where: Base-Base interactions energy: -1098.796 where: short stacking energy: -496.584 Base-Backbone interact. energy: 0.360 local terms energy: -556.863315 where: bonds (distance) C4'-P energy: -108.507 bonds (distance) P-C4' energy: -144.842 flat angles C4'-P-C4' energy: -134.809 flat angles P-C4'-P energy: -83.812 tors. eta vs tors. theta energy: -84.893 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1604.096018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.096018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.896018 (E_RNA) where: Base-Base interactions energy: -866.645 where: short stacking energy: -421.299 Base-Backbone interact. energy: 13.757 local terms energy: -573.008176 where: bonds (distance) C4'-P energy: -145.682 bonds (distance) P-C4' energy: -145.632 flat angles C4'-P-C4' energy: -128.860 flat angles P-C4'-P energy: -65.558 tors. eta vs tors. theta energy: -87.276 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -3362.940122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3362.940122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.740122 (E_RNA) where: Base-Base interactions energy: -2230.935 where: short stacking energy: -910.082 Base-Backbone interact. energy: -3.398 local terms energy: -941.406544 where: bonds (distance) C4'-P energy: -165.834 bonds (distance) P-C4' energy: -179.854 flat angles C4'-P-C4' energy: -190.588 flat angles P-C4'-P energy: -139.431 tors. eta vs tors. theta energy: -265.700 Dist. restrs. and SS energy: -187.200 (S_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: 355 Temperature: 0.950000 Total energy: -3191.719919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.719919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.719919 (E_RNA) where: Base-Base interactions energy: -2123.762 where: short stacking energy: -903.465 Base-Backbone interact. energy: 5.584 local terms energy: -902.541338 where: bonds (distance) C4'-P energy: -166.140 bonds (distance) P-C4' energy: -162.361 flat angles C4'-P-C4' energy: -190.879 flat angles P-C4'-P energy: -139.689 tors. eta vs tors. theta energy: -243.471 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -3099.389566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3099.389566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.789566 (E_RNA) where: Base-Base interactions energy: -2048.591 where: short stacking energy: -852.515 Base-Backbone interact. energy: 0.465 local terms energy: -876.663569 where: bonds (distance) C4'-P energy: -158.986 bonds (distance) P-C4' energy: -149.762 flat angles C4'-P-C4' energy: -201.436 flat angles P-C4'-P energy: -123.094 tors. eta vs tors. theta energy: -243.385 Dist. restrs. and SS energy: -174.600 (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: 355 Temperature: 1.050000 Total energy: -2935.100511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2935.100511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.900511 (E_RNA) where: Base-Base interactions energy: -1922.098 where: short stacking energy: -802.381 Base-Backbone interact. energy: -4.140 local terms energy: -830.661783 where: bonds (distance) C4'-P energy: -149.845 bonds (distance) P-C4' energy: -164.986 flat angles C4'-P-C4' energy: -181.813 flat angles P-C4'-P energy: -112.259 tors. eta vs tors. theta energy: -221.759 Dist. restrs. and SS energy: -178.200 (S_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: 355 Temperature: 1.100000 Total energy: -2744.866988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.866988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.466988 (E_RNA) where: Base-Base interactions energy: -1788.623 where: short stacking energy: -711.153 Base-Backbone interact. energy: -1.738 local terms energy: -778.105770 where: bonds (distance) C4'-P energy: -128.369 bonds (distance) P-C4' energy: -160.993 flat angles C4'-P-C4' energy: -178.016 flat angles P-C4'-P energy: -109.642 tors. eta vs tors. theta energy: -201.085 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2703.152004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.152004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.152004 (E_RNA) where: Base-Base interactions energy: -1763.171 where: short stacking energy: -709.997 Base-Backbone interact. energy: 5.666 local terms energy: -783.646818 where: bonds (distance) C4'-P energy: -147.172 bonds (distance) P-C4' energy: -156.400 flat angles C4'-P-C4' energy: -163.706 flat angles P-C4'-P energy: -115.535 tors. eta vs tors. theta energy: -200.834 Dist. restrs. and SS energy: -162.000 (S_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: 355 Temperature: 1.200000 Total energy: -2422.547141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.547141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.947141 (E_RNA) where: Base-Base interactions energy: -1550.536 where: short stacking energy: -649.260 Base-Backbone interact. energy: -2.341 local terms energy: -686.069941 where: bonds (distance) C4'-P energy: -127.781 bonds (distance) P-C4' energy: -142.899 flat angles C4'-P-C4' energy: -158.432 flat angles P-C4'-P energy: -96.373 tors. eta vs tors. theta energy: -160.585 Dist. restrs. and SS energy: -183.600 (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: 355 Temperature: 1.250000 Total energy: -2240.293046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.293046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.693046 (E_RNA) where: Base-Base interactions energy: -1403.996 where: short stacking energy: -599.374 Base-Backbone interact. energy: -1.908 local terms energy: -650.788752 where: bonds (distance) C4'-P energy: -131.825 bonds (distance) P-C4' energy: -132.074 flat angles C4'-P-C4' energy: -150.387 flat angles P-C4'-P energy: -88.432 tors. eta vs tors. theta energy: -148.070 Dist. restrs. and SS energy: -183.600 (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: 355 Temperature: 1.300000 Total energy: -1713.879460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.879460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.079460 (E_RNA) where: Base-Base interactions energy: -967.656 where: short stacking energy: -456.911 Base-Backbone interact. energy: 0.496 local terms energy: -564.919692 where: bonds (distance) C4'-P energy: -131.181 bonds (distance) P-C4' energy: -128.267 flat angles C4'-P-C4' energy: -135.962 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1545.598637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.598637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.398637 (E_RNA) where: Base-Base interactions energy: -869.178 where: short stacking energy: -373.157 Base-Backbone interact. energy: 0.011 local terms energy: -489.232518 where: bonds (distance) C4'-P energy: -133.378 bonds (distance) P-C4' energy: -143.186 flat angles C4'-P-C4' energy: -97.991 flat angles P-C4'-P energy: -73.950 tors. eta vs tors. theta energy: -40.727 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -3351.318728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.318728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.118728 (E_RNA) where: Base-Base interactions energy: -2253.186 where: short stacking energy: -904.518 Base-Backbone interact. energy: -4.093 local terms energy: -906.840228 where: bonds (distance) C4'-P energy: -148.153 bonds (distance) P-C4' energy: -175.264 flat angles C4'-P-C4' energy: -194.086 flat angles P-C4'-P energy: -122.057 tors. eta vs tors. theta energy: -267.281 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -3209.504672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3209.504672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3040.304672 (E_RNA) where: Base-Base interactions energy: -2157.535 where: short stacking energy: -898.211 Base-Backbone interact. energy: 0.372 local terms energy: -883.141861 where: bonds (distance) C4'-P energy: -161.569 bonds (distance) P-C4' energy: -159.545 flat angles C4'-P-C4' energy: -183.209 flat angles P-C4'-P energy: -126.142 tors. eta vs tors. theta energy: -252.677 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -3084.174937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.174937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2905.974937 (E_RNA) where: Base-Base interactions energy: -2045.500 where: short stacking energy: -855.250 Base-Backbone interact. energy: -3.636 local terms energy: -856.838746 where: bonds (distance) C4'-P energy: -153.230 bonds (distance) P-C4' energy: -146.914 flat angles C4'-P-C4' energy: -182.066 flat angles P-C4'-P energy: -127.311 tors. eta vs tors. theta energy: -247.319 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2928.874742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.874742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.474742 (E_RNA) where: Base-Base interactions energy: -1952.540 where: short stacking energy: -836.567 Base-Backbone interact. energy: -3.084 local terms energy: -796.850717 where: bonds (distance) C4'-P energy: -138.538 bonds (distance) P-C4' energy: -163.294 flat angles C4'-P-C4' energy: -161.509 flat angles P-C4'-P energy: -119.499 tors. eta vs tors. theta energy: -214.010 Dist. restrs. and SS energy: -176.400 (S_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: 356 Temperature: 1.100000 Total energy: -2750.739158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.739158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.539158 (E_RNA) where: Base-Base interactions energy: -1766.739 where: short stacking energy: -768.161 Base-Backbone interact. energy: 3.797 local terms energy: -809.597228 where: bonds (distance) C4'-P energy: -143.896 bonds (distance) P-C4' energy: -163.482 flat angles C4'-P-C4' energy: -169.180 flat angles P-C4'-P energy: -114.355 tors. eta vs tors. theta energy: -218.683 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2674.798897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.798897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.598897 (E_RNA) where: Base-Base interactions energy: -1750.573 where: short stacking energy: -731.566 Base-Backbone interact. energy: -5.001 local terms energy: -759.024227 where: bonds (distance) C4'-P energy: -162.145 bonds (distance) P-C4' energy: -141.825 flat angles C4'-P-C4' energy: -168.079 flat angles P-C4'-P energy: -89.966 tors. eta vs tors. theta energy: -197.010 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2474.735476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.735476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.935476 (E_RNA) where: Base-Base interactions energy: -1587.695 where: short stacking energy: -684.754 Base-Backbone interact. energy: -1.158 local terms energy: -704.082519 where: bonds (distance) C4'-P energy: -127.448 bonds (distance) P-C4' energy: -143.636 flat angles C4'-P-C4' energy: -152.068 flat angles P-C4'-P energy: -110.176 tors. eta vs tors. theta energy: -170.754 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2185.013399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.013399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.813399 (E_RNA) where: Base-Base interactions energy: -1378.718 where: short stacking energy: -592.711 Base-Backbone interact. energy: -0.165 local terms energy: -618.930916 where: bonds (distance) C4'-P energy: -109.139 bonds (distance) P-C4' energy: -126.808 flat angles C4'-P-C4' energy: -161.427 flat angles P-C4'-P energy: -79.312 tors. eta vs tors. theta energy: -142.246 Dist. restrs. and SS energy: -187.200 (S_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: 356 Temperature: 1.300000 Total energy: -1756.823002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.823002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.823002 (E_RNA) where: Base-Base interactions energy: -1015.695 where: short stacking energy: -463.515 Base-Backbone interact. energy: -2.455 local terms energy: -558.673883 where: bonds (distance) C4'-P energy: -116.276 bonds (distance) P-C4' energy: -135.588 flat angles C4'-P-C4' energy: -136.804 flat angles P-C4'-P energy: -89.875 tors. eta vs tors. theta energy: -80.130 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1572.070152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.070152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1393.870152 (E_RNA) where: Base-Base interactions energy: -836.416 where: short stacking energy: -367.914 Base-Backbone interact. energy: -2.243 local terms energy: -555.211290 where: bonds (distance) C4'-P energy: -138.747 bonds (distance) P-C4' energy: -144.966 flat angles C4'-P-C4' energy: -138.256 flat angles P-C4'-P energy: -79.272 tors. eta vs tors. theta energy: -53.971 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -3358.573808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3358.573808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.373808 (E_RNA) where: Base-Base interactions energy: -2245.549 where: short stacking energy: -902.450 Base-Backbone interact. energy: 1.394 local terms energy: -927.218445 where: bonds (distance) C4'-P energy: -166.309 bonds (distance) P-C4' energy: -180.033 flat angles C4'-P-C4' energy: -180.042 flat angles P-C4'-P energy: -126.459 tors. eta vs tors. theta energy: -274.376 Dist. restrs. and SS energy: -187.200 (S_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: 357 Temperature: 0.950000 Total energy: -3184.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.990192 (E_RNA) where: Base-Base interactions energy: -2129.389 where: short stacking energy: -892.109 Base-Backbone interact. energy: 2.482 local terms energy: -887.083230 where: bonds (distance) C4'-P energy: -160.246 bonds (distance) P-C4' energy: -162.483 flat angles C4'-P-C4' energy: -195.832 flat angles P-C4'-P energy: -119.032 tors. eta vs tors. theta energy: -249.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -3049.979582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.979582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.979582 (E_RNA) where: Base-Base interactions energy: -2014.241 where: short stacking energy: -855.023 Base-Backbone interact. energy: -7.199 local terms energy: -848.539082 where: bonds (distance) C4'-P energy: -139.873 bonds (distance) P-C4' energy: -150.762 flat angles C4'-P-C4' energy: -193.224 flat angles P-C4'-P energy: -127.449 tors. eta vs tors. theta energy: -237.232 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2912.349585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.349585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.349585 (E_RNA) where: Base-Base interactions energy: -1907.614 where: short stacking energy: -821.494 Base-Backbone interact. energy: -2.921 local terms energy: -830.814980 where: bonds (distance) C4'-P energy: -153.457 bonds (distance) P-C4' energy: -148.624 flat angles C4'-P-C4' energy: -180.636 flat angles P-C4'-P energy: -122.804 tors. eta vs tors. theta energy: -225.293 Dist. restrs. and SS energy: -171.000 (S_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: 357 Temperature: 1.100000 Total energy: -2707.544149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.544149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.944149 (E_RNA) where: Base-Base interactions energy: -1766.352 where: short stacking energy: -747.427 Base-Backbone interact. energy: -2.761 local terms energy: -763.830701 where: bonds (distance) C4'-P energy: -146.667 bonds (distance) P-C4' energy: -130.971 flat angles C4'-P-C4' energy: -173.979 flat angles P-C4'-P energy: -94.517 tors. eta vs tors. theta energy: -217.697 Dist. restrs. and SS energy: -174.600 (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: 357 Temperature: 1.150000 Total energy: -2705.100619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.100619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.300619 (E_RNA) where: Base-Base interactions energy: -1781.103 where: short stacking energy: -742.940 Base-Backbone interact. energy: -2.824 local terms energy: -757.373801 where: bonds (distance) C4'-P energy: -152.067 bonds (distance) P-C4' energy: -140.189 flat angles C4'-P-C4' energy: -167.248 flat angles P-C4'-P energy: -113.254 tors. eta vs tors. theta energy: -184.616 Dist. restrs. and SS energy: -163.800 (S_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: -2464.585272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.585272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.385272 (E_RNA) where: Base-Base interactions energy: -1566.419 where: short stacking energy: -695.810 Base-Backbone interact. energy: -2.177 local terms energy: -708.789172 where: bonds (distance) C4'-P energy: -130.462 bonds (distance) P-C4' energy: -152.083 flat angles C4'-P-C4' energy: -161.206 flat angles P-C4'-P energy: -112.116 tors. eta vs tors. theta energy: -152.922 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2181.045912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.045912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.845912 (E_RNA) where: Base-Base interactions energy: -1330.950 where: short stacking energy: -560.832 Base-Backbone interact. energy: -1.621 local terms energy: -670.274743 where: bonds (distance) C4'-P energy: -138.169 bonds (distance) P-C4' energy: -146.533 flat angles C4'-P-C4' energy: -162.856 flat angles P-C4'-P energy: -93.660 tors. eta vs tors. theta energy: -129.057 Dist. restrs. and SS energy: -178.200 (S_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: 357 Temperature: 1.300000 Total energy: -1739.707552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.907552 (E_RNA) where: Base-Base interactions energy: -1012.510 where: short stacking energy: -477.072 Base-Backbone interact. energy: 7.027 local terms energy: -552.424487 where: bonds (distance) C4'-P energy: -105.415 bonds (distance) P-C4' energy: -135.441 flat angles C4'-P-C4' energy: -122.995 flat angles P-C4'-P energy: -91.308 tors. eta vs tors. theta energy: -97.266 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1605.767357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.767357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1427.567357 (E_RNA) where: Base-Base interactions energy: -871.805 where: short stacking energy: -381.693 Base-Backbone interact. energy: -4.825 local terms energy: -550.937882 where: bonds (distance) C4'-P energy: -128.027 bonds (distance) P-C4' energy: -139.927 flat angles C4'-P-C4' energy: -136.929 flat angles P-C4'-P energy: -84.860 tors. eta vs tors. theta energy: -61.195 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -3394.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3394.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3207.230984 (E_RNA) where: Base-Base interactions energy: -2283.511 where: short stacking energy: -941.616 Base-Backbone interact. energy: 1.080 local terms energy: -924.800282 where: bonds (distance) C4'-P energy: -164.410 bonds (distance) P-C4' energy: -156.417 flat angles C4'-P-C4' energy: -182.319 flat angles P-C4'-P energy: -140.096 tors. eta vs tors. theta energy: -281.559 Dist. restrs. and SS energy: -187.200 (S_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: 358 Temperature: 0.950000 Total energy: -3189.965316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3189.965316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.365316 (E_RNA) where: Base-Base interactions energy: -2121.354 where: short stacking energy: -870.994 Base-Backbone interact. energy: -3.830 local terms energy: -890.180868 where: bonds (distance) C4'-P energy: -168.720 bonds (distance) P-C4' energy: -157.953 flat angles C4'-P-C4' energy: -190.421 flat angles P-C4'-P energy: -129.318 tors. eta vs tors. theta energy: -243.769 Dist. restrs. and SS energy: -174.600 (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: 358 Temperature: 1.000000 Total energy: -3051.214092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.214092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.814092 (E_RNA) where: Base-Base interactions energy: -2015.759 where: short stacking energy: -836.272 Base-Backbone interact. energy: -3.172 local terms energy: -855.882890 where: bonds (distance) C4'-P energy: -157.519 bonds (distance) P-C4' energy: -163.981 flat angles C4'-P-C4' energy: -188.232 flat angles P-C4'-P energy: -118.601 tors. eta vs tors. theta energy: -227.550 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2883.907914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2883.907914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.707914 (E_RNA) where: Base-Base interactions energy: -1897.251 where: short stacking energy: -833.624 Base-Backbone interact. energy: -3.842 local terms energy: -804.614941 where: bonds (distance) C4'-P energy: -144.549 bonds (distance) P-C4' energy: -138.545 flat angles C4'-P-C4' energy: -176.607 flat angles P-C4'-P energy: -123.743 tors. eta vs tors. theta energy: -221.170 Dist. restrs. and SS energy: -178.200 (S_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: 358 Temperature: 1.100000 Total energy: -2766.342555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2766.342555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.742555 (E_RNA) where: Base-Base interactions energy: -1775.235 where: short stacking energy: -778.890 Base-Backbone interact. energy: 1.918 local terms energy: -818.425713 where: bonds (distance) C4'-P energy: -162.657 bonds (distance) P-C4' energy: -162.627 flat angles C4'-P-C4' energy: -169.436 flat angles P-C4'-P energy: -110.204 tors. eta vs tors. theta energy: -213.502 Dist. restrs. and SS energy: -174.600 (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: 358 Temperature: 1.150000 Total energy: -2722.283884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.283884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.083884 (E_RNA) where: Base-Base interactions energy: -1815.582 where: short stacking energy: -752.311 Base-Backbone interact. energy: 0.310 local terms energy: -746.812071 where: bonds (distance) C4'-P energy: -132.780 bonds (distance) P-C4' energy: -138.915 flat angles C4'-P-C4' energy: -170.990 flat angles P-C4'-P energy: -103.921 tors. eta vs tors. theta energy: -200.206 Dist. restrs. and SS energy: -160.200 (S_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: 358 Temperature: 1.200000 Total energy: -2377.221470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.221470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.021470 (E_RNA) where: Base-Base interactions energy: -1532.466 where: short stacking energy: -648.365 Base-Backbone interact. energy: 0.171 local terms energy: -666.726942 where: bonds (distance) C4'-P energy: -127.628 bonds (distance) P-C4' energy: -133.177 flat angles C4'-P-C4' energy: -146.680 flat angles P-C4'-P energy: -109.843 tors. eta vs tors. theta energy: -149.400 Dist. restrs. and SS energy: -178.200 (S_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: 358 Temperature: 1.250000 Total energy: -2240.756095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.756095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.556095 (E_RNA) where: Base-Base interactions energy: -1416.216 where: short stacking energy: -646.556 Base-Backbone interact. energy: 0.354 local terms energy: -637.693203 where: bonds (distance) C4'-P energy: -140.173 bonds (distance) P-C4' energy: -107.676 flat angles C4'-P-C4' energy: -139.587 flat angles P-C4'-P energy: -101.408 tors. eta vs tors. theta energy: -148.849 Dist. restrs. and SS energy: -187.200 (S_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: 358 Temperature: 1.300000 Total energy: -1710.391345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.391345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.191345 (E_RNA) where: Base-Base interactions energy: -963.755 where: short stacking energy: -459.936 Base-Backbone interact. energy: 3.063 local terms energy: -562.499056 where: bonds (distance) C4'-P energy: -146.022 bonds (distance) P-C4' energy: -129.703 flat angles C4'-P-C4' energy: -125.163 flat angles P-C4'-P energy: -88.051 tors. eta vs tors. theta energy: -73.560 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1584.308400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.308400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.708400 (E_RNA) where: Base-Base interactions energy: -901.080 where: short stacking energy: -391.109 Base-Backbone interact. energy: -1.143 local terms energy: -498.485107 where: bonds (distance) C4'-P energy: -112.796 bonds (distance) P-C4' energy: -142.507 flat angles C4'-P-C4' energy: -107.537 flat angles P-C4'-P energy: -75.483 tors. eta vs tors. theta energy: -60.162 Dist. restrs. and SS energy: -183.600 (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: 359 Temperature: 0.900000 Total energy: -3362.870596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3362.870596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.270596 (E_RNA) where: Base-Base interactions energy: -2249.079 where: short stacking energy: -905.648 Base-Backbone interact. energy: -0.144 local terms energy: -930.047668 where: bonds (distance) C4'-P energy: -164.224 bonds (distance) P-C4' energy: -166.453 flat angles C4'-P-C4' energy: -195.525 flat angles P-C4'-P energy: -133.595 tors. eta vs tors. theta energy: -270.251 Dist. restrs. and SS energy: -183.600 (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: 359 Temperature: 0.950000 Total energy: -3166.142329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.142329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.342329 (E_RNA) where: Base-Base interactions energy: -2120.851 where: short stacking energy: -885.297 Base-Backbone interact. energy: -4.418 local terms energy: -868.073647 where: bonds (distance) C4'-P energy: -150.966 bonds (distance) P-C4' energy: -173.352 flat angles C4'-P-C4' energy: -176.569 flat angles P-C4'-P energy: -121.558 tors. eta vs tors. theta energy: -245.628 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -3036.855684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.855684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2856.855684 (E_RNA) where: Base-Base interactions energy: -2014.208 where: short stacking energy: -860.643 Base-Backbone interact. energy: 1.019 local terms energy: -843.666485 where: bonds (distance) C4'-P energy: -150.025 bonds (distance) P-C4' energy: -155.823 flat angles C4'-P-C4' energy: -182.091 flat angles P-C4'-P energy: -117.494 tors. eta vs tors. theta energy: -238.234 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2886.061731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2886.061731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.261731 (E_RNA) where: Base-Base interactions energy: -1875.133 where: short stacking energy: -804.506 Base-Backbone interact. energy: -5.101 local terms energy: -833.026908 where: bonds (distance) C4'-P energy: -158.361 bonds (distance) P-C4' energy: -165.700 flat angles C4'-P-C4' energy: -179.404 flat angles P-C4'-P energy: -108.736 tors. eta vs tors. theta energy: -220.825 Dist. restrs. and SS energy: -172.800 (S_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: 359 Temperature: 1.100000 Total energy: -2815.744566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2815.744566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.344566 (E_RNA) where: Base-Base interactions energy: -1833.922 where: short stacking energy: -794.929 Base-Backbone interact. energy: -1.724 local terms energy: -803.697972 where: bonds (distance) C4'-P energy: -143.351 bonds (distance) P-C4' energy: -153.397 flat angles C4'-P-C4' energy: -168.951 flat angles P-C4'-P energy: -117.332 tors. eta vs tors. theta energy: -220.667 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2641.107734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.107734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.107734 (E_RNA) where: Base-Base interactions energy: -1743.426 where: short stacking energy: -700.988 Base-Backbone interact. energy: -2.370 local terms energy: -733.311773 where: bonds (distance) C4'-P energy: -149.066 bonds (distance) P-C4' energy: -138.202 flat angles C4'-P-C4' energy: -155.358 flat angles P-C4'-P energy: -101.449 tors. eta vs tors. theta energy: -189.236 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2388.214863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.214863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.814863 (E_RNA) where: Base-Base interactions energy: -1532.833 where: short stacking energy: -631.128 Base-Backbone interact. energy: -4.732 local terms energy: -665.249247 where: bonds (distance) C4'-P energy: -114.569 bonds (distance) P-C4' energy: -145.653 flat angles C4'-P-C4' energy: -152.122 flat angles P-C4'-P energy: -99.044 tors. eta vs tors. theta energy: -153.862 Dist. restrs. and SS energy: -185.400 (S_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: 359 Temperature: 1.250000 Total energy: -2204.909715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.909715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.109715 (E_RNA) where: Base-Base interactions energy: -1358.661 where: short stacking energy: -579.586 Base-Backbone interact. energy: -3.974 local terms energy: -660.474580 where: bonds (distance) C4'-P energy: -134.524 bonds (distance) P-C4' energy: -136.069 flat angles C4'-P-C4' energy: -149.576 flat angles P-C4'-P energy: -82.581 tors. eta vs tors. theta energy: -157.725 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1756.550224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.550224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.950224 (E_RNA) where: Base-Base interactions energy: -1009.095 where: short stacking energy: -479.959 Base-Backbone interact. energy: -3.098 local terms energy: -560.757411 where: bonds (distance) C4'-P energy: -122.276 bonds (distance) P-C4' energy: -153.182 flat angles C4'-P-C4' energy: -124.468 flat angles P-C4'-P energy: -77.527 tors. eta vs tors. theta energy: -83.305 Dist. restrs. and SS energy: -183.600 (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: 359 Temperature: 1.350000 Total energy: -1571.571087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.571087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.171087 (E_RNA) where: Base-Base interactions energy: -872.867 where: short stacking energy: -390.212 Base-Backbone interact. energy: -4.498 local terms energy: -508.805771 where: bonds (distance) C4'-P energy: -116.540 bonds (distance) P-C4' energy: -136.493 flat angles C4'-P-C4' energy: -120.049 flat angles P-C4'-P energy: -84.199 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -3358.230890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3358.230890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.030890 (E_RNA) where: Base-Base interactions energy: -2231.443 where: short stacking energy: -913.503 Base-Backbone interact. energy: -3.413 local terms energy: -936.174789 where: bonds (distance) C4'-P energy: -166.307 bonds (distance) P-C4' energy: -162.311 flat angles C4'-P-C4' energy: -199.667 flat angles P-C4'-P energy: -141.020 tors. eta vs tors. theta energy: -266.870 Dist. restrs. and SS energy: -187.200 (S_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: 360 Temperature: 0.950000 Total energy: -3226.709181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3226.709181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.909181 (E_RNA) where: Base-Base interactions energy: -2151.290 where: short stacking energy: -906.118 Base-Backbone interact. energy: -3.264 local terms energy: -899.355485 where: bonds (distance) C4'-P energy: -157.615 bonds (distance) P-C4' energy: -169.337 flat angles C4'-P-C4' energy: -183.161 flat angles P-C4'-P energy: -130.519 tors. eta vs tors. theta energy: -258.724 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -3088.448480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3088.448480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.648480 (E_RNA) where: Base-Base interactions energy: -2051.423 where: short stacking energy: -850.747 Base-Backbone interact. energy: -3.338 local terms energy: -851.887481 where: bonds (distance) C4'-P energy: -159.152 bonds (distance) P-C4' energy: -168.595 flat angles C4'-P-C4' energy: -178.450 flat angles P-C4'-P energy: -102.846 tors. eta vs tors. theta energy: -242.844 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2943.874627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.874627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.674627 (E_RNA) where: Base-Base interactions energy: -1936.436 where: short stacking energy: -831.005 Base-Backbone interact. energy: -3.977 local terms energy: -825.261503 where: bonds (distance) C4'-P energy: -150.148 bonds (distance) P-C4' energy: -145.185 flat angles C4'-P-C4' energy: -183.406 flat angles P-C4'-P energy: -119.359 tors. eta vs tors. theta energy: -227.162 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2822.388453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.388453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.188453 (E_RNA) where: Base-Base interactions energy: -1817.711 where: short stacking energy: -782.093 Base-Backbone interact. energy: -2.215 local terms energy: -824.262314 where: bonds (distance) C4'-P energy: -141.261 bonds (distance) P-C4' energy: -157.191 flat angles C4'-P-C4' energy: -183.012 flat angles P-C4'-P energy: -123.385 tors. eta vs tors. theta energy: -219.413 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2648.480200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.480200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.880200 (E_RNA) where: Base-Base interactions energy: -1723.584 where: short stacking energy: -716.194 Base-Backbone interact. energy: -1.944 local terms energy: -757.353091 where: bonds (distance) C4'-P energy: -149.037 bonds (distance) P-C4' energy: -150.403 flat angles C4'-P-C4' energy: -150.357 flat angles P-C4'-P energy: -111.344 tors. eta vs tors. theta energy: -196.213 Dist. restrs. and SS energy: -165.600 (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: 360 Temperature: 1.200000 Total energy: -2320.909099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.909099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.309099 (E_RNA) where: Base-Base interactions energy: -1427.961 where: short stacking energy: -621.412 Base-Backbone interact. energy: 2.341 local terms energy: -711.688980 where: bonds (distance) C4'-P energy: -144.443 bonds (distance) P-C4' energy: -128.565 flat angles C4'-P-C4' energy: -156.974 flat angles P-C4'-P energy: -119.855 tors. eta vs tors. theta energy: -161.852 Dist. restrs. and SS energy: -183.600 (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: 360 Temperature: 1.250000 Total energy: -2321.331291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.331291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.931291 (E_RNA) where: Base-Base interactions energy: -1497.663 where: short stacking energy: -636.468 Base-Backbone interact. energy: -5.240 local terms energy: -633.028179 where: bonds (distance) C4'-P energy: -126.774 bonds (distance) P-C4' energy: -127.667 flat angles C4'-P-C4' energy: -153.810 flat angles P-C4'-P energy: -79.647 tors. eta vs tors. theta energy: -145.130 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1691.151838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.151838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.751838 (E_RNA) where: Base-Base interactions energy: -939.317 where: short stacking energy: -414.933 Base-Backbone interact. energy: -3.264 local terms energy: -563.171077 where: bonds (distance) C4'-P energy: -139.495 bonds (distance) P-C4' energy: -153.808 flat angles C4'-P-C4' energy: -127.509 flat angles P-C4'-P energy: -73.106 tors. eta vs tors. theta energy: -69.253 Dist. restrs. and SS energy: -185.400 (S_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: 360 Temperature: 1.350000 Total energy: -1610.585935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.585935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1432.385935 (E_RNA) where: Base-Base interactions energy: -903.104 where: short stacking energy: -394.066 Base-Backbone interact. energy: -4.215 local terms energy: -525.067124 where: bonds (distance) C4'-P energy: -121.849 bonds (distance) P-C4' energy: -126.236 flat angles C4'-P-C4' energy: -144.151 flat angles P-C4'-P energy: -83.575 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -3372.496730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3372.496730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.096730 (E_RNA) where: Base-Base interactions energy: -2282.513 where: short stacking energy: -916.757 Base-Backbone interact. energy: -2.029 local terms energy: -902.555202 where: bonds (distance) C4'-P energy: -149.602 bonds (distance) P-C4' energy: -144.304 flat angles C4'-P-C4' energy: -203.460 flat angles P-C4'-P energy: -136.127 tors. eta vs tors. theta energy: -269.063 Dist. restrs. and SS energy: -185.400 (S_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: 361 Temperature: 0.950000 Total energy: -3211.664905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.664905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3038.864905 (E_RNA) where: Base-Base interactions energy: -2164.954 where: short stacking energy: -896.239 Base-Backbone interact. energy: 0.210 local terms energy: -874.120212 where: bonds (distance) C4'-P energy: -158.960 bonds (distance) P-C4' energy: -171.959 flat angles C4'-P-C4' energy: -173.546 flat angles P-C4'-P energy: -128.319 tors. eta vs tors. theta energy: -241.336 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -3051.808364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3051.808364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.408364 (E_RNA) where: Base-Base interactions energy: -2017.793 where: short stacking energy: -830.841 Base-Backbone interact. energy: -2.442 local terms energy: -855.173694 where: bonds (distance) C4'-P energy: -150.374 bonds (distance) P-C4' energy: -165.233 flat angles C4'-P-C4' energy: -170.671 flat angles P-C4'-P energy: -139.637 tors. eta vs tors. theta energy: -229.259 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2928.001274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.001274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.601274 (E_RNA) where: Base-Base interactions energy: -1940.038 where: short stacking energy: -831.982 Base-Backbone interact. energy: -2.590 local terms energy: -808.972698 where: bonds (distance) C4'-P energy: -133.116 bonds (distance) P-C4' energy: -144.236 flat angles C4'-P-C4' energy: -174.138 flat angles P-C4'-P energy: -126.475 tors. eta vs tors. theta energy: -231.007 Dist. restrs. and SS energy: -176.400 (S_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: 361 Temperature: 1.100000 Total energy: -2781.357005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.357005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.957005 (E_RNA) where: Base-Base interactions energy: -1814.787 where: short stacking energy: -762.959 Base-Backbone interact. energy: -2.722 local terms energy: -787.448195 where: bonds (distance) C4'-P energy: -132.862 bonds (distance) P-C4' energy: -156.423 flat angles C4'-P-C4' energy: -170.955 flat angles P-C4'-P energy: -109.779 tors. eta vs tors. theta energy: -217.429 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2702.474026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.474026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.074026 (E_RNA) where: Base-Base interactions energy: -1778.638 where: short stacking energy: -746.393 Base-Backbone interact. energy: -0.237 local terms energy: -765.199190 where: bonds (distance) C4'-P energy: -143.505 bonds (distance) P-C4' energy: -134.924 flat angles C4'-P-C4' energy: -170.625 flat angles P-C4'-P energy: -98.787 tors. eta vs tors. theta energy: -217.357 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2332.586658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.586658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.786658 (E_RNA) where: Base-Base interactions energy: -1472.457 where: short stacking energy: -631.508 Base-Backbone interact. energy: -2.380 local terms energy: -675.949605 where: bonds (distance) C4'-P energy: -140.718 bonds (distance) P-C4' energy: -143.019 flat angles C4'-P-C4' energy: -141.497 flat angles P-C4'-P energy: -91.011 tors. eta vs tors. theta energy: -159.705 Dist. restrs. and SS energy: -181.800 (S_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: 361 Temperature: 1.250000 Total energy: -2285.180124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.180124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.780124 (E_RNA) where: Base-Base interactions energy: -1425.987 where: short stacking energy: -618.533 Base-Backbone interact. energy: 8.630 local terms energy: -682.423122 where: bonds (distance) C4'-P energy: -141.575 bonds (distance) P-C4' energy: -144.237 flat angles C4'-P-C4' energy: -150.503 flat angles P-C4'-P energy: -98.023 tors. eta vs tors. theta energy: -148.085 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1734.917012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.917012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.317012 (E_RNA) where: Base-Base interactions energy: -1021.270 where: short stacking energy: -467.750 Base-Backbone interact. energy: -3.547 local terms energy: -526.499950 where: bonds (distance) C4'-P energy: -112.298 bonds (distance) P-C4' energy: -135.778 flat angles C4'-P-C4' energy: -142.359 flat angles P-C4'-P energy: -71.531 tors. eta vs tors. theta energy: -64.534 Dist. restrs. and SS energy: -183.600 (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: 361 Temperature: 1.350000 Total energy: -1609.805934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.805934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.805934 (E_RNA) where: Base-Base interactions energy: -906.034 where: short stacking energy: -418.750 Base-Backbone interact. energy: 0.017 local terms energy: -523.788475 where: bonds (distance) C4'-P energy: -107.804 bonds (distance) P-C4' energy: -139.913 flat angles C4'-P-C4' energy: -119.750 flat angles P-C4'-P energy: -79.981 tors. eta vs tors. theta energy: -76.341 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -3368.372086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3368.372086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3184.772086 (E_RNA) where: Base-Base interactions energy: -2262.348 where: short stacking energy: -925.236 Base-Backbone interact. energy: -3.771 local terms energy: -918.652371 where: bonds (distance) C4'-P energy: -161.870 bonds (distance) P-C4' energy: -168.656 flat angles C4'-P-C4' energy: -201.765 flat angles P-C4'-P energy: -116.365 tors. eta vs tors. theta energy: -269.997 Dist. restrs. and SS energy: -183.600 (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: 362 Temperature: 0.950000 Total energy: -3203.069904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.069904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.469904 (E_RNA) where: Base-Base interactions energy: -2135.890 where: short stacking energy: -889.908 Base-Backbone interact. energy: -3.396 local terms energy: -889.184665 where: bonds (distance) C4'-P energy: -154.854 bonds (distance) P-C4' energy: -173.089 flat angles C4'-P-C4' energy: -187.701 flat angles P-C4'-P energy: -121.675 tors. eta vs tors. theta energy: -251.865 Dist. restrs. and SS energy: -174.600 (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: 362 Temperature: 1.000000 Total energy: -3094.077088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.077088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.877088 (E_RNA) where: Base-Base interactions energy: -2085.648 where: short stacking energy: -843.980 Base-Backbone interact. energy: 0.899 local terms energy: -831.128799 where: bonds (distance) C4'-P energy: -145.448 bonds (distance) P-C4' energy: -143.715 flat angles C4'-P-C4' energy: -191.615 flat angles P-C4'-P energy: -108.349 tors. eta vs tors. theta energy: -242.001 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2961.751314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.751314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.551314 (E_RNA) where: Base-Base interactions energy: -1960.811 where: short stacking energy: -819.539 Base-Backbone interact. energy: -5.293 local terms energy: -817.446446 where: bonds (distance) C4'-P energy: -152.797 bonds (distance) P-C4' energy: -137.742 flat angles C4'-P-C4' energy: -182.157 flat angles P-C4'-P energy: -111.326 tors. eta vs tors. theta energy: -233.426 Dist. restrs. and SS energy: -178.200 (S_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: 362 Temperature: 1.100000 Total energy: -2782.468414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2782.468414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.268414 (E_RNA) where: Base-Base interactions energy: -1803.492 where: short stacking energy: -785.106 Base-Backbone interact. energy: -2.834 local terms energy: -797.942059 where: bonds (distance) C4'-P energy: -159.456 bonds (distance) P-C4' energy: -130.526 flat angles C4'-P-C4' energy: -175.713 flat angles P-C4'-P energy: -107.756 tors. eta vs tors. theta energy: -224.492 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2647.735112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.735112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.935112 (E_RNA) where: Base-Base interactions energy: -1704.966 where: short stacking energy: -748.382 Base-Backbone interact. energy: 2.270 local terms energy: -781.239106 where: bonds (distance) C4'-P energy: -143.003 bonds (distance) P-C4' energy: -139.264 flat angles C4'-P-C4' energy: -167.406 flat angles P-C4'-P energy: -117.597 tors. eta vs tors. theta energy: -213.969 Dist. restrs. and SS energy: -163.800 (S_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: 362 Temperature: 1.200000 Total energy: -2445.475924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.475924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.475924 (E_RNA) where: Base-Base interactions energy: -1571.667 where: short stacking energy: -684.167 Base-Backbone interact. energy: 2.280 local terms energy: -696.088126 where: bonds (distance) C4'-P energy: -149.779 bonds (distance) P-C4' energy: -126.740 flat angles C4'-P-C4' energy: -167.141 flat angles P-C4'-P energy: -86.841 tors. eta vs tors. theta energy: -165.587 Dist. restrs. and SS energy: -180.000 (S_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: 362 Temperature: 1.250000 Total energy: -2221.609662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.609662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.809662 (E_RNA) where: Base-Base interactions energy: -1374.911 where: short stacking energy: -594.062 Base-Backbone interact. energy: -2.993 local terms energy: -661.906320 where: bonds (distance) C4'-P energy: -131.342 bonds (distance) P-C4' energy: -150.940 flat angles C4'-P-C4' energy: -139.238 flat angles P-C4'-P energy: -103.163 tors. eta vs tors. theta energy: -137.223 Dist. restrs. and SS energy: -181.800 (S_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: 362 Temperature: 1.300000 Total energy: -1721.316891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.316891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.716891 (E_RNA) where: Base-Base interactions energy: -969.859 where: short stacking energy: -446.846 Base-Backbone interact. energy: 7.421 local terms energy: -575.278744 where: bonds (distance) C4'-P energy: -125.171 bonds (distance) P-C4' energy: -161.525 flat angles C4'-P-C4' energy: -143.546 flat angles P-C4'-P energy: -78.039 tors. eta vs tors. theta energy: -66.997 Dist. restrs. and SS energy: -183.600 (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: 362 Temperature: 1.350000 Total energy: -1578.227179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.227179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.227179 (E_RNA) where: Base-Base interactions energy: -863.732 where: short stacking energy: -390.978 Base-Backbone interact. energy: -2.453 local terms energy: -532.042620 where: bonds (distance) C4'-P energy: -142.805 bonds (distance) P-C4' energy: -145.877 flat angles C4'-P-C4' energy: -99.785 flat angles P-C4'-P energy: -94.948 tors. eta vs tors. theta energy: -48.627 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -3331.001970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3331.001970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3147.401970 (E_RNA) where: Base-Base interactions energy: -2241.493 where: short stacking energy: -910.488 Base-Backbone interact. energy: -3.065 local terms energy: -902.844408 where: bonds (distance) C4'-P energy: -172.308 bonds (distance) P-C4' energy: -148.857 flat angles C4'-P-C4' energy: -192.219 flat angles P-C4'-P energy: -129.871 tors. eta vs tors. theta energy: -259.589 Dist. restrs. and SS energy: -183.600 (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: 363 Temperature: 0.950000 Total energy: -3224.512653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.512653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.912653 (E_RNA) where: Base-Base interactions energy: -2178.458 where: short stacking energy: -905.512 Base-Backbone interact. energy: -1.478 local terms energy: -869.977392 where: bonds (distance) C4'-P energy: -141.143 bonds (distance) P-C4' energy: -157.287 flat angles C4'-P-C4' energy: -191.435 flat angles P-C4'-P energy: -122.125 tors. eta vs tors. theta energy: -257.987 Dist. restrs. and SS energy: -174.600 (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: 363 Temperature: 1.000000 Total energy: -3067.747143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.747143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.747143 (E_RNA) where: Base-Base interactions energy: -2033.350 where: short stacking energy: -831.009 Base-Backbone interact. energy: -2.884 local terms energy: -851.512796 where: bonds (distance) C4'-P energy: -164.245 bonds (distance) P-C4' energy: -159.738 flat angles C4'-P-C4' energy: -178.872 flat angles P-C4'-P energy: -115.307 tors. eta vs tors. theta energy: -233.349 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2963.644514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.644514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2783.644514 (E_RNA) where: Base-Base interactions energy: -1936.366 where: short stacking energy: -813.267 Base-Backbone interact. energy: -6.210 local terms energy: -841.069137 where: bonds (distance) C4'-P energy: -162.521 bonds (distance) P-C4' energy: -151.230 flat angles C4'-P-C4' energy: -171.082 flat angles P-C4'-P energy: -124.384 tors. eta vs tors. theta energy: -231.852 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2769.322534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.322534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.122534 (E_RNA) where: Base-Base interactions energy: -1811.383 where: short stacking energy: -762.245 Base-Backbone interact. energy: -2.119 local terms energy: -777.620952 where: bonds (distance) C4'-P energy: -138.031 bonds (distance) P-C4' energy: -169.631 flat angles C4'-P-C4' energy: -174.658 flat angles P-C4'-P energy: -97.542 tors. eta vs tors. theta energy: -197.758 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2651.343124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.343124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.543124 (E_RNA) where: Base-Base interactions energy: -1730.298 where: short stacking energy: -732.261 Base-Backbone interact. energy: -1.443 local terms energy: -755.801566 where: bonds (distance) C4'-P energy: -138.043 bonds (distance) P-C4' energy: -148.698 flat angles C4'-P-C4' energy: -167.556 flat angles P-C4'-P energy: -102.800 tors. eta vs tors. theta energy: -198.705 Dist. restrs. and SS energy: -163.800 (S_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: 363 Temperature: 1.200000 Total energy: -2417.650934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.650934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.450934 (E_RNA) where: Base-Base interactions energy: -1531.236 where: short stacking energy: -647.896 Base-Backbone interact. energy: -4.827 local terms energy: -694.387620 where: bonds (distance) C4'-P energy: -126.434 bonds (distance) P-C4' energy: -138.541 flat angles C4'-P-C4' energy: -161.127 flat angles P-C4'-P energy: -112.027 tors. eta vs tors. theta energy: -156.259 Dist. restrs. and SS energy: -187.200 (S_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: 363 Temperature: 1.250000 Total energy: -2178.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.495891 (E_RNA) where: Base-Base interactions energy: -1315.242 where: short stacking energy: -569.781 Base-Backbone interact. energy: 0.237 local terms energy: -676.490511 where: bonds (distance) C4'-P energy: -132.191 bonds (distance) P-C4' energy: -144.314 flat angles C4'-P-C4' energy: -153.762 flat angles P-C4'-P energy: -104.320 tors. eta vs tors. theta energy: -141.903 Dist. restrs. and SS energy: -187.200 (S_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: 363 Temperature: 1.300000 Total energy: -1771.554976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.554976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.154976 (E_RNA) where: Base-Base interactions energy: -1017.877 where: short stacking energy: -448.985 Base-Backbone interact. energy: -2.482 local terms energy: -565.796486 where: bonds (distance) C4'-P energy: -138.505 bonds (distance) P-C4' energy: -131.623 flat angles C4'-P-C4' energy: -137.027 flat angles P-C4'-P energy: -76.227 tors. eta vs tors. theta energy: -82.415 Dist. restrs. and SS energy: -185.400 (S_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: 363 Temperature: 1.350000 Total energy: -1578.765232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.765232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.965232 (E_RNA) where: Base-Base interactions energy: -904.235 where: short stacking energy: -384.767 Base-Backbone interact. energy: 1.669 local terms energy: -494.399330 where: bonds (distance) C4'-P energy: -121.772 bonds (distance) P-C4' energy: -126.567 flat angles C4'-P-C4' energy: -124.513 flat angles P-C4'-P energy: -80.755 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -3372.757296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3372.757296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.357296 (E_RNA) where: Base-Base interactions energy: -2280.814 where: short stacking energy: -945.808 Base-Backbone interact. energy: -1.298 local terms energy: -905.245338 where: bonds (distance) C4'-P energy: -156.123 bonds (distance) P-C4' energy: -164.321 flat angles C4'-P-C4' energy: -207.165 flat angles P-C4'-P energy: -118.226 tors. eta vs tors. theta energy: -259.411 Dist. restrs. and SS energy: -185.400 (S_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: 364 Temperature: 0.950000 Total energy: -3258.253404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3258.253404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3087.253404 (E_RNA) where: Base-Base interactions energy: -2152.014 where: short stacking energy: -919.215 Base-Backbone interact. energy: -3.113 local terms energy: -932.125857 where: bonds (distance) C4'-P energy: -173.984 bonds (distance) P-C4' energy: -172.701 flat angles C4'-P-C4' energy: -195.722 flat angles P-C4'-P energy: -130.570 tors. eta vs tors. theta energy: -259.149 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -3080.103127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.103127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2898.303127 (E_RNA) where: Base-Base interactions energy: -2024.270 where: short stacking energy: -865.127 Base-Backbone interact. energy: -2.532 local terms energy: -871.500804 where: bonds (distance) C4'-P energy: -167.041 bonds (distance) P-C4' energy: -159.927 flat angles C4'-P-C4' energy: -183.619 flat angles P-C4'-P energy: -124.487 tors. eta vs tors. theta energy: -236.427 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2937.615726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2937.615726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.015726 (E_RNA) where: Base-Base interactions energy: -1920.764 where: short stacking energy: -792.975 Base-Backbone interact. energy: -2.808 local terms energy: -839.443758 where: bonds (distance) C4'-P energy: -162.109 bonds (distance) P-C4' energy: -152.122 flat angles C4'-P-C4' energy: -176.952 flat angles P-C4'-P energy: -113.152 tors. eta vs tors. theta energy: -235.109 Dist. restrs. and SS energy: -174.600 (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: 364 Temperature: 1.100000 Total energy: -2751.591523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.591523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.591523 (E_RNA) where: Base-Base interactions energy: -1813.247 where: short stacking energy: -734.207 Base-Backbone interact. energy: -0.919 local terms energy: -775.425300 where: bonds (distance) C4'-P energy: -145.169 bonds (distance) P-C4' energy: -150.864 flat angles C4'-P-C4' energy: -159.539 flat angles P-C4'-P energy: -116.925 tors. eta vs tors. theta energy: -202.929 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2723.917425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.917425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.517425 (E_RNA) where: Base-Base interactions energy: -1800.034 where: short stacking energy: -769.934 Base-Backbone interact. energy: -6.076 local terms energy: -741.407657 where: bonds (distance) C4'-P energy: -118.941 bonds (distance) P-C4' energy: -141.278 flat angles C4'-P-C4' energy: -158.234 flat angles P-C4'-P energy: -104.931 tors. eta vs tors. theta energy: -218.023 Dist. restrs. and SS energy: -176.400 (S_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: 364 Temperature: 1.200000 Total energy: -2385.397663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.397663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.997663 (E_RNA) where: Base-Base interactions energy: -1519.523 where: short stacking energy: -661.533 Base-Backbone interact. energy: -2.584 local terms energy: -677.891495 where: bonds (distance) C4'-P energy: -129.091 bonds (distance) P-C4' energy: -131.314 flat angles C4'-P-C4' energy: -158.881 flat angles P-C4'-P energy: -103.403 tors. eta vs tors. theta energy: -155.201 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2148.826943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.826943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.826943 (E_RNA) where: Base-Base interactions energy: -1302.624 where: short stacking energy: -570.808 Base-Backbone interact. energy: -3.202 local terms energy: -663.001397 where: bonds (distance) C4'-P energy: -128.652 bonds (distance) P-C4' energy: -157.656 flat angles C4'-P-C4' energy: -145.478 flat angles P-C4'-P energy: -95.349 tors. eta vs tors. theta energy: -135.866 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1760.049736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.049736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.449736 (E_RNA) where: Base-Base interactions energy: -991.554 where: short stacking energy: -432.728 Base-Backbone interact. energy: -1.487 local terms energy: -583.408585 where: bonds (distance) C4'-P energy: -129.345 bonds (distance) P-C4' energy: -154.549 flat angles C4'-P-C4' energy: -128.457 flat angles P-C4'-P energy: -99.575 tors. eta vs tors. theta energy: -71.482 Dist. restrs. and SS energy: -183.600 (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: 364 Temperature: 1.350000 Total energy: -1643.055175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.055175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.655175 (E_RNA) where: Base-Base interactions energy: -916.716 where: short stacking energy: -415.306 Base-Backbone interact. energy: -0.287 local terms energy: -540.652263 where: bonds (distance) C4'-P energy: -119.685 bonds (distance) P-C4' energy: -140.636 flat angles C4'-P-C4' energy: -127.945 flat angles P-C4'-P energy: -89.777 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -3349.722733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3349.722733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.322733 (E_RNA) where: Base-Base interactions energy: -2248.939 where: short stacking energy: -928.242 Base-Backbone interact. energy: -1.065 local terms energy: -914.318648 where: bonds (distance) C4'-P energy: -165.587 bonds (distance) P-C4' energy: -160.366 flat angles C4'-P-C4' energy: -186.675 flat angles P-C4'-P energy: -130.505 tors. eta vs tors. theta energy: -271.185 Dist. restrs. and SS energy: -185.400 (S_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: 365 Temperature: 0.950000 Total energy: -3207.563401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.563401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.963401 (E_RNA) where: Base-Base interactions energy: -2135.381 where: short stacking energy: -886.605 Base-Backbone interact. energy: 3.479 local terms energy: -901.061629 where: bonds (distance) C4'-P energy: -163.620 bonds (distance) P-C4' energy: -153.637 flat angles C4'-P-C4' energy: -193.439 flat angles P-C4'-P energy: -131.485 tors. eta vs tors. theta energy: -258.881 Dist. restrs. and SS energy: -174.600 (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: 365 Temperature: 1.000000 Total energy: -3137.551313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3137.551313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.351313 (E_RNA) where: Base-Base interactions energy: -2080.477 where: short stacking energy: -880.517 Base-Backbone interact. energy: -0.935 local terms energy: -877.939206 where: bonds (distance) C4'-P energy: -169.883 bonds (distance) P-C4' energy: -156.699 flat angles C4'-P-C4' energy: -174.204 flat angles P-C4'-P energy: -127.986 tors. eta vs tors. theta energy: -249.166 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2974.081829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.081829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2797.681829 (E_RNA) where: Base-Base interactions energy: -1945.581 where: short stacking energy: -802.846 Base-Backbone interact. energy: -4.894 local terms energy: -847.206863 where: bonds (distance) C4'-P energy: -147.333 bonds (distance) P-C4' energy: -153.960 flat angles C4'-P-C4' energy: -188.054 flat angles P-C4'-P energy: -120.005 tors. eta vs tors. theta energy: -237.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2745.927441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.927441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.727441 (E_RNA) where: Base-Base interactions energy: -1828.269 where: short stacking energy: -759.715 Base-Backbone interact. energy: -1.659 local terms energy: -755.799353 where: bonds (distance) C4'-P energy: -126.296 bonds (distance) P-C4' energy: -147.986 flat angles C4'-P-C4' energy: -163.242 flat angles P-C4'-P energy: -111.930 tors. eta vs tors. theta energy: -206.346 Dist. restrs. and SS energy: -160.200 (S_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: 365 Temperature: 1.150000 Total energy: -2722.989905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.989905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.789905 (E_RNA) where: Base-Base interactions energy: -1779.990 where: short stacking energy: -773.013 Base-Backbone interact. energy: -1.870 local terms energy: -762.930453 where: bonds (distance) C4'-P energy: -130.506 bonds (distance) P-C4' energy: -136.660 flat angles C4'-P-C4' energy: -166.060 flat angles P-C4'-P energy: -114.973 tors. eta vs tors. theta energy: -214.731 Dist. restrs. and SS energy: -178.200 (S_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: 365 Temperature: 1.200000 Total energy: -2399.074576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.074576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.474576 (E_RNA) where: Base-Base interactions energy: -1545.436 where: short stacking energy: -671.407 Base-Backbone interact. energy: -0.076 local terms energy: -669.962809 where: bonds (distance) C4'-P energy: -134.560 bonds (distance) P-C4' energy: -132.098 flat angles C4'-P-C4' energy: -154.892 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -142.700 Dist. restrs. and SS energy: -183.600 (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: 365 Temperature: 1.250000 Total energy: -2161.137028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.137028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.537028 (E_RNA) where: Base-Base interactions energy: -1332.820 where: short stacking energy: -623.337 Base-Backbone interact. energy: 5.045 local terms energy: -649.762358 where: bonds (distance) C4'-P energy: -132.185 bonds (distance) P-C4' energy: -133.382 flat angles C4'-P-C4' energy: -156.557 flat angles P-C4'-P energy: -96.712 tors. eta vs tors. theta energy: -130.926 Dist. restrs. and SS energy: -183.600 (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: 365 Temperature: 1.300000 Total energy: -1842.075700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.475700 (E_RNA) where: Base-Base interactions energy: -1109.714 where: short stacking energy: -482.422 Base-Backbone interact. energy: -1.552 local terms energy: -547.209581 where: bonds (distance) C4'-P energy: -111.417 bonds (distance) P-C4' energy: -150.636 flat angles C4'-P-C4' energy: -144.982 flat angles P-C4'-P energy: -64.323 tors. eta vs tors. theta energy: -75.852 Dist. restrs. and SS energy: -183.600 (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: 365 Temperature: 1.350000 Total energy: -1617.255013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.255013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1433.655013 (E_RNA) where: Base-Base interactions energy: -912.278 where: short stacking energy: -415.742 Base-Backbone interact. energy: 3.649 local terms energy: -525.026023 where: bonds (distance) C4'-P energy: -126.006 bonds (distance) P-C4' energy: -154.239 flat angles C4'-P-C4' energy: -115.803 flat angles P-C4'-P energy: -74.963 tors. eta vs tors. theta energy: -54.015 Dist. restrs. and SS energy: -183.600 (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: 366 Temperature: 0.900000 Total energy: -3376.046735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3376.046735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.846735 (E_RNA) where: Base-Base interactions energy: -2248.101 where: short stacking energy: -932.722 Base-Backbone interact. energy: -4.659 local terms energy: -936.087303 where: bonds (distance) C4'-P energy: -161.176 bonds (distance) P-C4' energy: -170.073 flat angles C4'-P-C4' energy: -190.819 flat angles P-C4'-P energy: -143.301 tors. eta vs tors. theta energy: -270.718 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -3188.005709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3188.005709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3018.805709 (E_RNA) where: Base-Base interactions energy: -2148.348 where: short stacking energy: -870.621 Base-Backbone interact. energy: -1.644 local terms energy: -868.814068 where: bonds (distance) C4'-P energy: -159.839 bonds (distance) P-C4' energy: -151.200 flat angles C4'-P-C4' energy: -191.145 flat angles P-C4'-P energy: -123.268 tors. eta vs tors. theta energy: -243.362 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -3126.937404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.937404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.137404 (E_RNA) where: Base-Base interactions energy: -2114.995 where: short stacking energy: -894.587 Base-Backbone interact. energy: -3.709 local terms energy: -826.433252 where: bonds (distance) C4'-P energy: -147.379 bonds (distance) P-C4' energy: -145.337 flat angles C4'-P-C4' energy: -180.696 flat angles P-C4'-P energy: -111.117 tors. eta vs tors. theta energy: -241.903 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2971.172746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.172746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.172746 (E_RNA) where: Base-Base interactions energy: -1968.037 where: short stacking energy: -838.376 Base-Backbone interact. energy: -1.512 local terms energy: -830.623800 where: bonds (distance) C4'-P energy: -148.607 bonds (distance) P-C4' energy: -161.373 flat angles C4'-P-C4' energy: -173.777 flat angles P-C4'-P energy: -113.255 tors. eta vs tors. theta energy: -233.612 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2775.884798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.884798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.284798 (E_RNA) where: Base-Base interactions energy: -1822.582 where: short stacking energy: -752.462 Base-Backbone interact. energy: -0.670 local terms energy: -787.032343 where: bonds (distance) C4'-P energy: -143.423 bonds (distance) P-C4' energy: -144.657 flat angles C4'-P-C4' energy: -164.574 flat angles P-C4'-P energy: -126.950 tors. eta vs tors. theta energy: -207.428 Dist. restrs. and SS energy: -165.600 (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: 366 Temperature: 1.150000 Total energy: -2645.661766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.261766 (E_RNA) where: Base-Base interactions energy: -1736.546 where: short stacking energy: -723.566 Base-Backbone interact. energy: -1.302 local terms energy: -731.413405 where: bonds (distance) C4'-P energy: -138.779 bonds (distance) P-C4' energy: -124.383 flat angles C4'-P-C4' energy: -174.072 flat angles P-C4'-P energy: -98.792 tors. eta vs tors. theta energy: -195.388 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2405.409947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.409947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.609947 (E_RNA) where: Base-Base interactions energy: -1510.430 where: short stacking energy: -688.108 Base-Backbone interact. energy: -1.431 local terms energy: -711.748982 where: bonds (distance) C4'-P energy: -132.818 bonds (distance) P-C4' energy: -149.831 flat angles C4'-P-C4' energy: -151.080 flat angles P-C4'-P energy: -104.866 tors. eta vs tors. theta energy: -173.154 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2105.568061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.568061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.768061 (E_RNA) where: Base-Base interactions energy: -1317.534 where: short stacking energy: -546.536 Base-Backbone interact. energy: 6.223 local terms energy: -612.456867 where: bonds (distance) C4'-P energy: -117.751 bonds (distance) P-C4' energy: -134.864 flat angles C4'-P-C4' energy: -140.130 flat angles P-C4'-P energy: -85.649 tors. eta vs tors. theta energy: -134.062 Dist. restrs. and SS energy: -181.800 (S_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: 366 Temperature: 1.300000 Total energy: -1837.744735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.744735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.944735 (E_RNA) where: Base-Base interactions energy: -1080.396 where: short stacking energy: -487.445 Base-Backbone interact. energy: -0.081 local terms energy: -575.467442 where: bonds (distance) C4'-P energy: -120.560 bonds (distance) P-C4' energy: -146.857 flat angles C4'-P-C4' energy: -141.191 flat angles P-C4'-P energy: -68.739 tors. eta vs tors. theta energy: -98.122 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1649.950846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.950846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1471.750846 (E_RNA) where: Base-Base interactions energy: -965.802 where: short stacking energy: -430.461 Base-Backbone interact. energy: 5.537 local terms energy: -511.486203 where: bonds (distance) C4'-P energy: -130.675 bonds (distance) P-C4' energy: -127.305 flat angles C4'-P-C4' energy: -125.006 flat angles P-C4'-P energy: -79.449 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -3375.011629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3375.011629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.411629 (E_RNA) where: Base-Base interactions energy: -2258.740 where: short stacking energy: -925.234 Base-Backbone interact. energy: -2.441 local terms energy: -930.230436 where: bonds (distance) C4'-P energy: -166.138 bonds (distance) P-C4' energy: -161.067 flat angles C4'-P-C4' energy: -184.813 flat angles P-C4'-P energy: -140.129 tors. eta vs tors. theta energy: -278.084 Dist. restrs. and SS energy: -183.600 (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: 367 Temperature: 0.950000 Total energy: -3198.203654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.203654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.403654 (E_RNA) where: Base-Base interactions energy: -2103.041 where: short stacking energy: -886.459 Base-Backbone interact. energy: -2.737 local terms energy: -919.625767 where: bonds (distance) C4'-P energy: -158.947 bonds (distance) P-C4' energy: -182.550 flat angles C4'-P-C4' energy: -200.043 flat angles P-C4'-P energy: -129.756 tors. eta vs tors. theta energy: -248.329 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -3124.769841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3124.769841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2948.369841 (E_RNA) where: Base-Base interactions energy: -2102.040 where: short stacking energy: -874.501 Base-Backbone interact. energy: -3.267 local terms energy: -843.062989 where: bonds (distance) C4'-P energy: -159.556 bonds (distance) P-C4' energy: -150.002 flat angles C4'-P-C4' energy: -168.003 flat angles P-C4'-P energy: -122.724 tors. eta vs tors. theta energy: -242.778 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2963.615778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.615778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.815778 (E_RNA) where: Base-Base interactions energy: -1979.234 where: short stacking energy: -838.372 Base-Backbone interact. energy: -0.977 local terms energy: -810.604971 where: bonds (distance) C4'-P energy: -138.733 bonds (distance) P-C4' energy: -161.106 flat angles C4'-P-C4' energy: -174.492 flat angles P-C4'-P energy: -107.729 tors. eta vs tors. theta energy: -228.545 Dist. restrs. and SS energy: -172.800 (S_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: 367 Temperature: 1.100000 Total energy: -2814.792275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.792275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.992275 (E_RNA) where: Base-Base interactions energy: -1854.370 where: short stacking energy: -791.738 Base-Backbone interact. energy: -2.787 local terms energy: -793.835606 where: bonds (distance) C4'-P energy: -137.893 bonds (distance) P-C4' energy: -161.016 flat angles C4'-P-C4' energy: -158.108 flat angles P-C4'-P energy: -112.596 tors. eta vs tors. theta energy: -224.222 Dist. restrs. and SS energy: -163.800 (S_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: -2732.864297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.864297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.664297 (E_RNA) where: Base-Base interactions energy: -1785.082 where: short stacking energy: -779.586 Base-Backbone interact. energy: -3.034 local terms energy: -766.548027 where: bonds (distance) C4'-P energy: -134.486 bonds (distance) P-C4' energy: -146.281 flat angles C4'-P-C4' energy: -163.581 flat angles P-C4'-P energy: -109.235 tors. eta vs tors. theta energy: -212.965 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2359.683057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.683057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.283057 (E_RNA) where: Base-Base interactions energy: -1499.404 where: short stacking energy: -657.575 Base-Backbone interact. energy: -6.016 local terms energy: -668.863597 where: bonds (distance) C4'-P energy: -126.190 bonds (distance) P-C4' energy: -138.538 flat angles C4'-P-C4' energy: -157.487 flat angles P-C4'-P energy: -85.717 tors. eta vs tors. theta energy: -160.932 Dist. restrs. and SS energy: -185.400 (S_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: 367 Temperature: 1.250000 Total energy: -2165.103302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.103302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.303302 (E_RNA) where: Base-Base interactions energy: -1337.139 where: short stacking energy: -586.443 Base-Backbone interact. energy: 5.892 local terms energy: -652.056824 where: bonds (distance) C4'-P energy: -122.329 bonds (distance) P-C4' energy: -167.804 flat angles C4'-P-C4' energy: -136.055 flat angles P-C4'-P energy: -86.118 tors. eta vs tors. theta energy: -139.751 Dist. restrs. and SS energy: -181.800 (S_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: 367 Temperature: 1.300000 Total energy: -1894.730839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.730839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.130839 (E_RNA) where: Base-Base interactions energy: -1132.569 where: short stacking energy: -485.562 Base-Backbone interact. energy: -4.881 local terms energy: -573.680851 where: bonds (distance) C4'-P energy: -109.684 bonds (distance) P-C4' energy: -142.534 flat angles C4'-P-C4' energy: -148.266 flat angles P-C4'-P energy: -82.007 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1645.206373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.206373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.606373 (E_RNA) where: Base-Base interactions energy: -979.406 where: short stacking energy: -440.159 Base-Backbone interact. energy: -0.741 local terms energy: -490.459107 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -117.306 flat angles C4'-P-C4' energy: -133.158 flat angles P-C4'-P energy: -60.140 tors. eta vs tors. theta energy: -65.514 Dist. restrs. and SS energy: -174.600 (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: 368 Temperature: 0.900000 Total energy: -3369.340234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3369.340234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.740234 (E_RNA) where: Base-Base interactions energy: -2271.723 where: short stacking energy: -941.873 Base-Backbone interact. energy: -5.025 local terms energy: -908.992044 where: bonds (distance) C4'-P energy: -163.240 bonds (distance) P-C4' energy: -162.567 flat angles C4'-P-C4' energy: -182.459 flat angles P-C4'-P energy: -135.107 tors. eta vs tors. theta energy: -265.619 Dist. restrs. and SS energy: -183.600 (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: 368 Temperature: 0.950000 Total energy: -3221.195198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3221.195198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3046.595198 (E_RNA) where: Base-Base interactions energy: -2183.837 where: short stacking energy: -909.194 Base-Backbone interact. energy: 0.768 local terms energy: -863.525880 where: bonds (distance) C4'-P energy: -169.487 bonds (distance) P-C4' energy: -149.053 flat angles C4'-P-C4' energy: -191.324 flat angles P-C4'-P energy: -101.013 tors. eta vs tors. theta energy: -252.648 Dist. restrs. and SS energy: -174.600 (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: 368 Temperature: 1.000000 Total energy: -3127.889973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3127.889973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2949.689973 (E_RNA) where: Base-Base interactions energy: -2056.008 where: short stacking energy: -839.795 Base-Backbone interact. energy: -0.203 local terms energy: -893.478895 where: bonds (distance) C4'-P energy: -163.488 bonds (distance) P-C4' energy: -165.509 flat angles C4'-P-C4' energy: -181.427 flat angles P-C4'-P energy: -135.752 tors. eta vs tors. theta energy: -247.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2965.552003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.552003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2787.352003 (E_RNA) where: Base-Base interactions energy: -1937.751 where: short stacking energy: -813.543 Base-Backbone interact. energy: -2.285 local terms energy: -847.315430 where: bonds (distance) C4'-P energy: -162.195 bonds (distance) P-C4' energy: -142.608 flat angles C4'-P-C4' energy: -179.918 flat angles P-C4'-P energy: -123.163 tors. eta vs tors. theta energy: -239.432 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2788.695558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.695558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.095558 (E_RNA) where: Base-Base interactions energy: -1849.064 where: short stacking energy: -768.040 Base-Backbone interact. energy: -6.833 local terms energy: -767.198523 where: bonds (distance) C4'-P energy: -132.113 bonds (distance) P-C4' energy: -126.365 flat angles C4'-P-C4' energy: -182.949 flat angles P-C4'-P energy: -115.431 tors. eta vs tors. theta energy: -210.340 Dist. restrs. and SS energy: -165.600 (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: 368 Temperature: 1.150000 Total energy: -2710.051928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.051928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.851928 (E_RNA) where: Base-Base interactions energy: -1765.147 where: short stacking energy: -760.222 Base-Backbone interact. energy: -0.824 local terms energy: -765.880755 where: bonds (distance) C4'-P energy: -119.003 bonds (distance) P-C4' energy: -145.956 flat angles C4'-P-C4' energy: -173.564 flat angles P-C4'-P energy: -111.601 tors. eta vs tors. theta energy: -215.757 Dist. restrs. and SS energy: -178.200 (S_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: 368 Temperature: 1.200000 Total energy: -2341.920530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.920530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.720530 (E_RNA) where: Base-Base interactions energy: -1491.907 where: short stacking energy: -657.956 Base-Backbone interact. energy: -2.321 local terms energy: -660.492603 where: bonds (distance) C4'-P energy: -127.580 bonds (distance) P-C4' energy: -123.033 flat angles C4'-P-C4' energy: -159.705 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -154.773 Dist. restrs. and SS energy: -187.200 (S_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: 368 Temperature: 1.250000 Total energy: -2174.040622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.040622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.840622 (E_RNA) where: Base-Base interactions energy: -1349.350 where: short stacking energy: -623.942 Base-Backbone interact. energy: 1.575 local terms energy: -648.065705 where: bonds (distance) C4'-P energy: -124.022 bonds (distance) P-C4' energy: -155.495 flat angles C4'-P-C4' energy: -137.966 flat angles P-C4'-P energy: -89.949 tors. eta vs tors. theta energy: -140.634 Dist. restrs. and SS energy: -178.200 (S_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: 368 Temperature: 1.300000 Total energy: -1907.922749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.922749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.722749 (E_RNA) where: Base-Base interactions energy: -1081.027 where: short stacking energy: -506.889 Base-Backbone interact. energy: 1.060 local terms energy: -640.755093 where: bonds (distance) C4'-P energy: -132.237 bonds (distance) P-C4' energy: -148.271 flat angles C4'-P-C4' energy: -166.577 flat angles P-C4'-P energy: -96.328 tors. eta vs tors. theta energy: -97.343 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1567.960205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.960205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.160205 (E_RNA) where: Base-Base interactions energy: -895.756 where: short stacking energy: -415.553 Base-Backbone interact. energy: -1.171 local terms energy: -489.233513 where: bonds (distance) C4'-P energy: -126.053 bonds (distance) P-C4' energy: -115.995 flat angles C4'-P-C4' energy: -117.886 flat angles P-C4'-P energy: -71.639 tors. eta vs tors. theta energy: -57.661 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -3361.296069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3361.296069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.096069 (E_RNA) where: Base-Base interactions energy: -2236.514 where: short stacking energy: -921.183 Base-Backbone interact. energy: -6.895 local terms energy: -930.686783 where: bonds (distance) C4'-P energy: -164.660 bonds (distance) P-C4' energy: -159.386 flat angles C4'-P-C4' energy: -198.231 flat angles P-C4'-P energy: -139.381 tors. eta vs tors. theta energy: -269.028 Dist. restrs. and SS energy: -187.200 (S_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: 369 Temperature: 0.950000 Total energy: -3208.575901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.575901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.975901 (E_RNA) where: Base-Base interactions energy: -2170.910 where: short stacking energy: -902.933 Base-Backbone interact. energy: -2.091 local terms energy: -860.974435 where: bonds (distance) C4'-P energy: -141.057 bonds (distance) P-C4' energy: -156.050 flat angles C4'-P-C4' energy: -188.440 flat angles P-C4'-P energy: -130.006 tors. eta vs tors. theta energy: -245.421 Dist. restrs. and SS energy: -174.600 (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: 369 Temperature: 1.000000 Total energy: -3126.661322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3126.661322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.661322 (E_RNA) where: Base-Base interactions energy: -2098.257 where: short stacking energy: -889.263 Base-Backbone interact. energy: -2.994 local terms energy: -845.410887 where: bonds (distance) C4'-P energy: -138.303 bonds (distance) P-C4' energy: -150.406 flat angles C4'-P-C4' energy: -189.351 flat angles P-C4'-P energy: -125.094 tors. eta vs tors. theta energy: -242.257 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2943.411221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2943.411221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.611221 (E_RNA) where: Base-Base interactions energy: -1964.098 where: short stacking energy: -829.855 Base-Backbone interact. energy: -2.888 local terms energy: -803.625669 where: bonds (distance) C4'-P energy: -142.991 bonds (distance) P-C4' energy: -141.894 flat angles C4'-P-C4' energy: -176.635 flat angles P-C4'-P energy: -117.107 tors. eta vs tors. theta energy: -224.999 Dist. restrs. and SS energy: -172.800 (S_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: 369 Temperature: 1.100000 Total energy: -2757.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2757.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.128378 (E_RNA) where: Base-Base interactions energy: -1806.348 where: short stacking energy: -751.562 Base-Backbone interact. energy: -0.538 local terms energy: -788.243105 where: bonds (distance) C4'-P energy: -143.480 bonds (distance) P-C4' energy: -148.640 flat angles C4'-P-C4' energy: -179.296 flat angles P-C4'-P energy: -112.835 tors. eta vs tors. theta energy: -203.992 Dist. restrs. and SS energy: -162.000 (S_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: 369 Temperature: 1.150000 Total energy: -2723.085032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.085032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.885032 (E_RNA) where: Base-Base interactions energy: -1798.224 where: short stacking energy: -723.616 Base-Backbone interact. energy: -2.685 local terms energy: -743.975417 where: bonds (distance) C4'-P energy: -140.288 bonds (distance) P-C4' energy: -125.665 flat angles C4'-P-C4' energy: -163.605 flat angles P-C4'-P energy: -105.909 tors. eta vs tors. theta energy: -208.509 Dist. restrs. and SS energy: -178.200 (S_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: 369 Temperature: 1.200000 Total energy: -2401.676203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.676203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.876203 (E_RNA) where: Base-Base interactions energy: -1502.380 where: short stacking energy: -654.515 Base-Backbone interact. energy: -0.169 local terms energy: -717.327467 where: bonds (distance) C4'-P energy: -147.225 bonds (distance) P-C4' energy: -141.986 flat angles C4'-P-C4' energy: -155.279 flat angles P-C4'-P energy: -99.055 tors. eta vs tors. theta energy: -173.781 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -2182.182900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.382900 (E_RNA) where: Base-Base interactions energy: -1291.149 where: short stacking energy: -590.454 Base-Backbone interact. energy: 0.914 local terms energy: -710.148232 where: bonds (distance) C4'-P energy: -142.717 bonds (distance) P-C4' energy: -142.274 flat angles C4'-P-C4' energy: -170.439 flat angles P-C4'-P energy: -105.213 tors. eta vs tors. theta energy: -149.505 Dist. restrs. and SS energy: -181.800 (S_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: 369 Temperature: 1.300000 Total energy: -1972.522015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.522015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.922015 (E_RNA) where: Base-Base interactions energy: -1205.134 where: short stacking energy: -516.787 Base-Backbone interact. energy: 1.309 local terms energy: -585.097596 where: bonds (distance) C4'-P energy: -110.242 bonds (distance) P-C4' energy: -132.252 flat angles C4'-P-C4' energy: -135.722 flat angles P-C4'-P energy: -93.257 tors. eta vs tors. theta energy: -113.625 Dist. restrs. and SS energy: -183.600 (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: 369 Temperature: 1.350000 Total energy: -1640.761907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.761907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.361907 (E_RNA) where: Base-Base interactions energy: -933.329 where: short stacking energy: -416.342 Base-Backbone interact. energy: -1.920 local terms energy: -529.113644 where: bonds (distance) C4'-P energy: -118.377 bonds (distance) P-C4' energy: -124.549 flat angles C4'-P-C4' energy: -139.193 flat angles P-C4'-P energy: -75.036 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -3355.828278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3355.828278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.428278 (E_RNA) where: Base-Base interactions energy: -2253.271 where: short stacking energy: -937.701 Base-Backbone interact. energy: -5.640 local terms energy: -911.516938 where: bonds (distance) C4'-P energy: -163.292 bonds (distance) P-C4' energy: -165.532 flat angles C4'-P-C4' energy: -188.196 flat angles P-C4'-P energy: -126.223 tors. eta vs tors. theta energy: -268.274 Dist. restrs. and SS energy: -185.400 (S_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: 370 Temperature: 0.950000 Total energy: -3223.771812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3223.771812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3052.771812 (E_RNA) where: Base-Base interactions energy: -2183.049 where: short stacking energy: -923.146 Base-Backbone interact. energy: -4.360 local terms energy: -865.362281 where: bonds (distance) C4'-P energy: -149.788 bonds (distance) P-C4' energy: -156.414 flat angles C4'-P-C4' energy: -188.959 flat angles P-C4'-P energy: -120.474 tors. eta vs tors. theta energy: -249.728 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -3130.445319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.445319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2952.245319 (E_RNA) where: Base-Base interactions energy: -2109.230 where: short stacking energy: -864.757 Base-Backbone interact. energy: -2.043 local terms energy: -840.972949 where: bonds (distance) C4'-P energy: -150.858 bonds (distance) P-C4' energy: -160.885 flat angles C4'-P-C4' energy: -174.673 flat angles P-C4'-P energy: -114.054 tors. eta vs tors. theta energy: -240.503 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -3005.857427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3005.857427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.457427 (E_RNA) where: Base-Base interactions energy: -1982.724 where: short stacking energy: -850.966 Base-Backbone interact. energy: -0.816 local terms energy: -845.917846 where: bonds (distance) C4'-P energy: -164.687 bonds (distance) P-C4' energy: -144.207 flat angles C4'-P-C4' energy: -188.293 flat angles P-C4'-P energy: -113.853 tors. eta vs tors. theta energy: -234.878 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2775.058855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.058855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.058855 (E_RNA) where: Base-Base interactions energy: -1838.645 where: short stacking energy: -774.777 Base-Backbone interact. energy: -3.275 local terms energy: -771.138261 where: bonds (distance) C4'-P energy: -149.678 bonds (distance) P-C4' energy: -132.014 flat angles C4'-P-C4' energy: -174.831 flat angles P-C4'-P energy: -107.541 tors. eta vs tors. theta energy: -207.074 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2719.208067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.208067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.208067 (E_RNA) where: Base-Base interactions energy: -1770.434 where: short stacking energy: -754.714 Base-Backbone interact. energy: -1.735 local terms energy: -776.039600 where: bonds (distance) C4'-P energy: -146.849 bonds (distance) P-C4' energy: -150.153 flat angles C4'-P-C4' energy: -157.564 flat angles P-C4'-P energy: -109.744 tors. eta vs tors. theta energy: -211.730 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2395.532006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.532006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.932006 (E_RNA) where: Base-Base interactions energy: -1515.667 where: short stacking energy: -632.958 Base-Backbone interact. energy: 3.277 local terms energy: -699.541644 where: bonds (distance) C4'-P energy: -130.596 bonds (distance) P-C4' energy: -152.200 flat angles C4'-P-C4' energy: -161.857 flat angles P-C4'-P energy: -96.392 tors. eta vs tors. theta energy: -158.497 Dist. restrs. and SS energy: -183.600 (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: 370 Temperature: 1.250000 Total energy: -2185.872108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.872108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.272108 (E_RNA) where: Base-Base interactions energy: -1357.618 where: short stacking energy: -620.539 Base-Backbone interact. energy: 2.159 local terms energy: -646.813659 where: bonds (distance) C4'-P energy: -121.354 bonds (distance) P-C4' energy: -128.900 flat angles C4'-P-C4' energy: -148.970 flat angles P-C4'-P energy: -94.930 tors. eta vs tors. theta energy: -152.660 Dist. restrs. and SS energy: -183.600 (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: 370 Temperature: 1.300000 Total energy: -1952.615370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.615370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.415370 (E_RNA) where: Base-Base interactions energy: -1142.447 where: short stacking energy: -480.953 Base-Backbone interact. energy: -0.650 local terms energy: -622.318266 where: bonds (distance) C4'-P energy: -140.707 bonds (distance) P-C4' energy: -152.965 flat angles C4'-P-C4' energy: -165.064 flat angles P-C4'-P energy: -76.960 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: -187.200 (S_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: 370 Temperature: 1.350000 Total energy: -1611.837591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.837591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.037591 (E_RNA) where: Base-Base interactions energy: -901.197 where: short stacking energy: -422.373 Base-Backbone interact. energy: -0.672 local terms energy: -528.168841 where: bonds (distance) C4'-P energy: -131.774 bonds (distance) P-C4' energy: -149.096 flat angles C4'-P-C4' energy: -129.773 flat angles P-C4'-P energy: -62.913 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -3398.467395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3398.467395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3211.267395 (E_RNA) where: Base-Base interactions energy: -2267.113 where: short stacking energy: -922.004 Base-Backbone interact. energy: -2.265 local terms energy: -941.889352 where: bonds (distance) C4'-P energy: -163.561 bonds (distance) P-C4' energy: -171.310 flat angles C4'-P-C4' energy: -200.982 flat angles P-C4'-P energy: -129.664 tors. eta vs tors. theta energy: -276.373 Dist. restrs. and SS energy: -187.200 (S_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: 371 Temperature: 0.950000 Total energy: -3234.267914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3234.267914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3061.467914 (E_RNA) where: Base-Base interactions energy: -2156.516 where: short stacking energy: -922.787 Base-Backbone interact. energy: -6.462 local terms energy: -898.490061 where: bonds (distance) C4'-P energy: -148.184 bonds (distance) P-C4' energy: -167.569 flat angles C4'-P-C4' energy: -195.679 flat angles P-C4'-P energy: -132.865 tors. eta vs tors. theta energy: -254.193 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -3087.239983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.239983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.639983 (E_RNA) where: Base-Base interactions energy: -2046.248 where: short stacking energy: -840.758 Base-Backbone interact. energy: -2.772 local terms energy: -863.619951 where: bonds (distance) C4'-P energy: -153.414 bonds (distance) P-C4' energy: -171.174 flat angles C4'-P-C4' energy: -185.524 flat angles P-C4'-P energy: -123.141 tors. eta vs tors. theta energy: -230.367 Dist. restrs. and SS energy: -174.600 (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: 371 Temperature: 1.050000 Total energy: -2947.703504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.703504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.103504 (E_RNA) where: Base-Base interactions energy: -1942.237 where: short stacking energy: -815.562 Base-Backbone interact. energy: 0.940 local terms energy: -831.805673 where: bonds (distance) C4'-P energy: -148.822 bonds (distance) P-C4' energy: -143.738 flat angles C4'-P-C4' energy: -183.616 flat angles P-C4'-P energy: -115.618 tors. eta vs tors. theta energy: -240.012 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2776.187135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.187135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.187135 (E_RNA) where: Base-Base interactions energy: -1822.022 where: short stacking energy: -760.427 Base-Backbone interact. energy: 1.187 local terms energy: -793.352890 where: bonds (distance) C4'-P energy: -147.234 bonds (distance) P-C4' energy: -155.063 flat angles C4'-P-C4' energy: -160.652 flat angles P-C4'-P energy: -112.302 tors. eta vs tors. theta energy: -218.101 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2663.480462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.480462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.880462 (E_RNA) where: Base-Base interactions energy: -1708.573 where: short stacking energy: -739.129 Base-Backbone interact. energy: -4.691 local terms energy: -775.617137 where: bonds (distance) C4'-P energy: -141.046 bonds (distance) P-C4' energy: -150.815 flat angles C4'-P-C4' energy: -165.673 flat angles P-C4'-P energy: -121.775 tors. eta vs tors. theta energy: -196.308 Dist. restrs. and SS energy: -174.600 (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: 371 Temperature: 1.200000 Total energy: -2362.665944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.665944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.265944 (E_RNA) where: Base-Base interactions energy: -1487.384 where: short stacking energy: -616.743 Base-Backbone interact. energy: -3.471 local terms energy: -686.411505 where: bonds (distance) C4'-P energy: -116.429 bonds (distance) P-C4' energy: -139.516 flat angles C4'-P-C4' energy: -170.165 flat angles P-C4'-P energy: -113.250 tors. eta vs tors. theta energy: -147.051 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -2206.179943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.179943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.179943 (E_RNA) where: Base-Base interactions energy: -1355.292 where: short stacking energy: -591.196 Base-Backbone interact. energy: 2.182 local terms energy: -673.069904 where: bonds (distance) C4'-P energy: -131.560 bonds (distance) P-C4' energy: -157.220 flat angles C4'-P-C4' energy: -149.342 flat angles P-C4'-P energy: -88.851 tors. eta vs tors. theta energy: -146.097 Dist. restrs. and SS energy: -180.000 (S_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: -1915.305405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.305405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.905405 (E_RNA) where: Base-Base interactions energy: -1155.737 where: short stacking energy: -509.970 Base-Backbone interact. energy: -4.792 local terms energy: -569.376168 where: bonds (distance) C4'-P energy: -146.412 bonds (distance) P-C4' energy: -132.558 flat angles C4'-P-C4' energy: -134.666 flat angles P-C4'-P energy: -58.559 tors. eta vs tors. theta energy: -97.180 Dist. restrs. and SS energy: -185.400 (S_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: 371 Temperature: 1.350000 Total energy: -1605.507524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.507524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1423.707524 (E_RNA) where: Base-Base interactions energy: -908.048 where: short stacking energy: -411.868 Base-Backbone interact. energy: -1.776 local terms energy: -513.883294 where: bonds (distance) C4'-P energy: -132.063 bonds (distance) P-C4' energy: -142.799 flat angles C4'-P-C4' energy: -119.189 flat angles P-C4'-P energy: -66.561 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -3381.745211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3381.745211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3198.145211 (E_RNA) where: Base-Base interactions energy: -2262.818 where: short stacking energy: -949.396 Base-Backbone interact. energy: -5.075 local terms energy: -930.252180 where: bonds (distance) C4'-P energy: -168.502 bonds (distance) P-C4' energy: -171.175 flat angles C4'-P-C4' energy: -191.516 flat angles P-C4'-P energy: -121.710 tors. eta vs tors. theta energy: -277.349 Dist. restrs. and SS energy: -183.600 (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: 372 Temperature: 0.950000 Total energy: -3193.593829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.593829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.593829 (E_RNA) where: Base-Base interactions energy: -2122.507 where: short stacking energy: -888.693 Base-Backbone interact. energy: -2.667 local terms energy: -897.420210 where: bonds (distance) C4'-P energy: -155.643 bonds (distance) P-C4' energy: -163.045 flat angles C4'-P-C4' energy: -189.289 flat angles P-C4'-P energy: -138.725 tors. eta vs tors. theta energy: -250.718 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -3101.901746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.901746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.301746 (E_RNA) where: Base-Base interactions energy: -2094.871 where: short stacking energy: -858.419 Base-Backbone interact. energy: -1.762 local terms energy: -830.668893 where: bonds (distance) C4'-P energy: -147.070 bonds (distance) P-C4' energy: -158.445 flat angles C4'-P-C4' energy: -170.821 flat angles P-C4'-P energy: -115.737 tors. eta vs tors. theta energy: -238.595 Dist. restrs. and SS energy: -174.600 (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: 372 Temperature: 1.050000 Total energy: -3014.045009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3014.045009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2834.045009 (E_RNA) where: Base-Base interactions energy: -1960.665 where: short stacking energy: -844.056 Base-Backbone interact. energy: -2.679 local terms energy: -870.700338 where: bonds (distance) C4'-P energy: -168.011 bonds (distance) P-C4' energy: -162.833 flat angles C4'-P-C4' energy: -176.124 flat angles P-C4'-P energy: -109.662 tors. eta vs tors. theta energy: -254.070 Dist. restrs. and SS energy: -180.000 (S_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: 372 Temperature: 1.100000 Total energy: -2753.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.784508 (E_RNA) where: Base-Base interactions energy: -1806.427 where: short stacking energy: -747.275 Base-Backbone interact. energy: 0.626 local terms energy: -785.984016 where: bonds (distance) C4'-P energy: -126.891 bonds (distance) P-C4' energy: -164.686 flat angles C4'-P-C4' energy: -173.776 flat angles P-C4'-P energy: -117.595 tors. eta vs tors. theta energy: -203.036 Dist. restrs. and SS energy: -162.000 (S_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: 372 Temperature: 1.150000 Total energy: -2692.762919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.762919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.562919 (E_RNA) where: Base-Base interactions energy: -1718.108 where: short stacking energy: -778.099 Base-Backbone interact. energy: -1.051 local terms energy: -804.403708 where: bonds (distance) C4'-P energy: -155.743 bonds (distance) P-C4' energy: -147.255 flat angles C4'-P-C4' energy: -166.791 flat angles P-C4'-P energy: -119.840 tors. eta vs tors. theta energy: -214.775 Dist. restrs. and SS energy: -169.200 (S_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: 372 Temperature: 1.200000 Total energy: -2377.835387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.835387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.435387 (E_RNA) where: Base-Base interactions energy: -1484.924 where: short stacking energy: -639.458 Base-Backbone interact. energy: -1.665 local terms energy: -705.845782 where: bonds (distance) C4'-P energy: -132.274 bonds (distance) P-C4' energy: -151.046 flat angles C4'-P-C4' energy: -166.742 flat angles P-C4'-P energy: -106.549 tors. eta vs tors. theta energy: -149.233 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2204.446258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.446258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.646258 (E_RNA) where: Base-Base interactions energy: -1377.344 where: short stacking energy: -579.799 Base-Backbone interact. energy: -2.452 local terms energy: -642.851019 where: bonds (distance) C4'-P energy: -129.811 bonds (distance) P-C4' energy: -130.783 flat angles C4'-P-C4' energy: -146.951 flat angles P-C4'-P energy: -99.928 tors. eta vs tors. theta energy: -135.377 Dist. restrs. and SS energy: -181.800 (S_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: 372 Temperature: 1.300000 Total energy: -1875.861719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.861719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.861719 (E_RNA) where: Base-Base interactions energy: -1136.384 where: short stacking energy: -514.079 Base-Backbone interact. energy: -2.261 local terms energy: -557.216220 where: bonds (distance) C4'-P energy: -107.797 bonds (distance) P-C4' energy: -120.403 flat angles C4'-P-C4' energy: -138.450 flat angles P-C4'-P energy: -81.589 tors. eta vs tors. theta energy: -108.977 Dist. restrs. and SS energy: -180.000 (S_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: 372 Temperature: 1.350000 Total energy: -1521.419830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.419830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.019830 (E_RNA) where: Base-Base interactions energy: -840.272 where: short stacking energy: -386.473 Base-Backbone interact. energy: 1.203 local terms energy: -505.950495 where: bonds (distance) C4'-P energy: -116.675 bonds (distance) P-C4' energy: -136.451 flat angles C4'-P-C4' energy: -129.243 flat angles P-C4'-P energy: -89.094 tors. eta vs tors. theta energy: -34.487 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -3366.659793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3366.659793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3179.459793 (E_RNA) where: Base-Base interactions energy: -2257.308 where: short stacking energy: -931.660 Base-Backbone interact. energy: -0.275 local terms energy: -921.876619 where: bonds (distance) C4'-P energy: -158.763 bonds (distance) P-C4' energy: -170.192 flat angles C4'-P-C4' energy: -186.243 flat angles P-C4'-P energy: -131.537 tors. eta vs tors. theta energy: -275.141 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -3164.574348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.574348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.774348 (E_RNA) where: Base-Base interactions energy: -2119.789 where: short stacking energy: -856.945 Base-Backbone interact. energy: -7.546 local terms energy: -855.439092 where: bonds (distance) C4'-P energy: -157.803 bonds (distance) P-C4' energy: -154.321 flat angles C4'-P-C4' energy: -186.489 flat angles P-C4'-P energy: -112.188 tors. eta vs tors. theta energy: -244.638 Dist. restrs. and SS energy: -181.800 (S_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: 373 Temperature: 1.000000 Total energy: -3181.561796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.561796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.561796 (E_RNA) where: Base-Base interactions energy: -2126.821 where: short stacking energy: -887.293 Base-Backbone interact. energy: -0.422 local terms energy: -883.318849 where: bonds (distance) C4'-P energy: -153.441 bonds (distance) P-C4' energy: -173.432 flat angles C4'-P-C4' energy: -184.385 flat angles P-C4'-P energy: -129.142 tors. eta vs tors. theta energy: -242.919 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2988.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.435084 (E_RNA) where: Base-Base interactions energy: -1978.614 where: short stacking energy: -834.921 Base-Backbone interact. energy: -2.751 local terms energy: -829.069674 where: bonds (distance) C4'-P energy: -124.987 bonds (distance) P-C4' energy: -147.184 flat angles C4'-P-C4' energy: -180.184 flat angles P-C4'-P energy: -127.168 tors. eta vs tors. theta energy: -249.547 Dist. restrs. and SS energy: -178.200 (S_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: 373 Temperature: 1.100000 Total energy: -2761.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.156274 (E_RNA) where: Base-Base interactions energy: -1831.882 where: short stacking energy: -786.568 Base-Backbone interact. energy: -1.841 local terms energy: -769.433385 where: bonds (distance) C4'-P energy: -143.035 bonds (distance) P-C4' energy: -148.389 flat angles C4'-P-C4' energy: -171.936 flat angles P-C4'-P energy: -102.729 tors. eta vs tors. theta energy: -203.345 Dist. restrs. and SS energy: -158.400 (S_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: 373 Temperature: 1.150000 Total energy: -2718.521572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.521572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.321572 (E_RNA) where: Base-Base interactions energy: -1746.955 where: short stacking energy: -762.063 Base-Backbone interact. energy: -3.959 local terms energy: -789.408496 where: bonds (distance) C4'-P energy: -131.755 bonds (distance) P-C4' energy: -148.115 flat angles C4'-P-C4' energy: -176.648 flat angles P-C4'-P energy: -110.919 tors. eta vs tors. theta energy: -221.971 Dist. restrs. and SS energy: -178.200 (S_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: 373 Temperature: 1.200000 Total energy: -2410.535609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.535609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.735609 (E_RNA) where: Base-Base interactions energy: -1526.532 where: short stacking energy: -681.154 Base-Backbone interact. energy: -0.905 local terms energy: -701.298617 where: bonds (distance) C4'-P energy: -147.692 bonds (distance) P-C4' energy: -118.089 flat angles C4'-P-C4' energy: -155.143 flat angles P-C4'-P energy: -109.501 tors. eta vs tors. theta energy: -170.874 Dist. restrs. and SS energy: -181.800 (S_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: 373 Temperature: 1.250000 Total energy: -2218.896653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.896653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.096653 (E_RNA) where: Base-Base interactions energy: -1396.300 where: short stacking energy: -614.468 Base-Backbone interact. energy: -4.027 local terms energy: -636.769140 where: bonds (distance) C4'-P energy: -117.184 bonds (distance) P-C4' energy: -133.047 flat angles C4'-P-C4' energy: -144.800 flat angles P-C4'-P energy: -90.985 tors. eta vs tors. theta energy: -150.753 Dist. restrs. and SS energy: -181.800 (S_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: 373 Temperature: 1.300000 Total energy: -1928.604015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.604015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.204015 (E_RNA) where: Base-Base interactions energy: -1159.170 where: short stacking energy: -513.693 Base-Backbone interact. energy: -1.254 local terms energy: -582.780445 where: bonds (distance) C4'-P energy: -126.832 bonds (distance) P-C4' energy: -119.381 flat angles C4'-P-C4' energy: -149.555 flat angles P-C4'-P energy: -80.424 tors. eta vs tors. theta energy: -106.589 Dist. restrs. and SS energy: -185.400 (S_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: 373 Temperature: 1.350000 Total energy: -1564.429487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.429487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.629487 (E_RNA) where: Base-Base interactions energy: -867.775 where: short stacking energy: -404.962 Base-Backbone interact. energy: -3.110 local terms energy: -511.744737 where: bonds (distance) C4'-P energy: -141.936 bonds (distance) P-C4' energy: -130.577 flat angles C4'-P-C4' energy: -126.574 flat angles P-C4'-P energy: -61.909 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -3391.763107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3391.763107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3206.363107 (E_RNA) where: Base-Base interactions energy: -2279.111 where: short stacking energy: -954.889 Base-Backbone interact. energy: -1.738 local terms energy: -925.514058 where: bonds (distance) C4'-P energy: -155.436 bonds (distance) P-C4' energy: -170.346 flat angles C4'-P-C4' energy: -200.793 flat angles P-C4'-P energy: -123.791 tors. eta vs tors. theta energy: -275.148 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -3170.682543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.682543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.682543 (E_RNA) where: Base-Base interactions energy: -2113.753 where: short stacking energy: -849.200 Base-Backbone interact. energy: -1.588 local terms energy: -875.341333 where: bonds (distance) C4'-P energy: -163.977 bonds (distance) P-C4' energy: -166.172 flat angles C4'-P-C4' energy: -195.140 flat angles P-C4'-P energy: -112.839 tors. eta vs tors. theta energy: -237.214 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -3134.425576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.425576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.425576 (E_RNA) where: Base-Base interactions energy: -2124.030 where: short stacking energy: -888.720 Base-Backbone interact. energy: 1.937 local terms energy: -841.332609 where: bonds (distance) C4'-P energy: -133.548 bonds (distance) P-C4' energy: -157.767 flat angles C4'-P-C4' energy: -183.958 flat angles P-C4'-P energy: -122.357 tors. eta vs tors. theta energy: -243.703 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2947.440779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2947.440779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.440779 (E_RNA) where: Base-Base interactions energy: -1975.664 where: short stacking energy: -835.525 Base-Backbone interact. energy: -3.376 local terms energy: -788.400251 where: bonds (distance) C4'-P energy: -126.193 bonds (distance) P-C4' energy: -137.218 flat angles C4'-P-C4' energy: -176.722 flat angles P-C4'-P energy: -111.463 tors. eta vs tors. theta energy: -236.804 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2726.439084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.439084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.439084 (E_RNA) where: Base-Base interactions energy: -1792.734 where: short stacking energy: -769.326 Base-Backbone interact. energy: 0.540 local terms energy: -772.245494 where: bonds (distance) C4'-P energy: -147.202 bonds (distance) P-C4' energy: -145.198 flat angles C4'-P-C4' energy: -172.668 flat angles P-C4'-P energy: -101.251 tors. eta vs tors. theta energy: -205.927 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2642.274721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.274721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.874721 (E_RNA) where: Base-Base interactions energy: -1707.924 where: short stacking energy: -721.828 Base-Backbone interact. energy: 3.404 local terms energy: -761.354858 where: bonds (distance) C4'-P energy: -146.757 bonds (distance) P-C4' energy: -143.942 flat angles C4'-P-C4' energy: -166.396 flat angles P-C4'-P energy: -100.376 tors. eta vs tors. theta energy: -203.885 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2352.993283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.993283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.393283 (E_RNA) where: Base-Base interactions energy: -1487.298 where: short stacking energy: -624.964 Base-Backbone interact. energy: -1.237 local terms energy: -680.857930 where: bonds (distance) C4'-P energy: -135.090 bonds (distance) P-C4' energy: -139.555 flat angles C4'-P-C4' energy: -154.404 flat angles P-C4'-P energy: -86.373 tors. eta vs tors. theta energy: -165.435 Dist. restrs. and SS energy: -183.600 (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: 374 Temperature: 1.250000 Total energy: -2210.405851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.405851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.605851 (E_RNA) where: Base-Base interactions energy: -1361.799 where: short stacking energy: -615.849 Base-Backbone interact. energy: -1.762 local terms energy: -665.045043 where: bonds (distance) C4'-P energy: -129.275 bonds (distance) P-C4' energy: -141.310 flat angles C4'-P-C4' energy: -157.740 flat angles P-C4'-P energy: -87.302 tors. eta vs tors. theta energy: -149.418 Dist. restrs. and SS energy: -181.800 (S_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: -1882.196315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.196315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.196315 (E_RNA) where: Base-Base interactions energy: -1161.900 where: short stacking energy: -518.419 Base-Backbone interact. energy: 4.276 local terms energy: -544.571775 where: bonds (distance) C4'-P energy: -144.750 bonds (distance) P-C4' energy: -123.431 flat angles C4'-P-C4' energy: -107.400 flat angles P-C4'-P energy: -79.055 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: -180.000 (S_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: 374 Temperature: 1.350000 Total energy: -1550.122661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.122661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.522661 (E_RNA) where: Base-Base interactions energy: -837.947 where: short stacking energy: -365.299 Base-Backbone interact. energy: 1.302 local terms energy: -538.877381 where: bonds (distance) C4'-P energy: -127.097 bonds (distance) P-C4' energy: -132.575 flat angles C4'-P-C4' energy: -130.343 flat angles P-C4'-P energy: -84.305 tors. eta vs tors. theta energy: -64.556 Dist. restrs. and SS energy: -174.600 (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: 375 Temperature: 0.900000 Total energy: -3369.849702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3369.849702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3182.649702 (E_RNA) where: Base-Base interactions energy: -2272.279 where: short stacking energy: -938.676 Base-Backbone interact. energy: 2.740 local terms energy: -913.110520 where: bonds (distance) C4'-P energy: -149.780 bonds (distance) P-C4' energy: -156.998 flat angles C4'-P-C4' energy: -201.015 flat angles P-C4'-P energy: -129.340 tors. eta vs tors. theta energy: -275.978 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -3241.205907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3241.205907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3070.205907 (E_RNA) where: Base-Base interactions energy: -2167.730 where: short stacking energy: -902.354 Base-Backbone interact. energy: 0.228 local terms energy: -902.703989 where: bonds (distance) C4'-P energy: -157.406 bonds (distance) P-C4' energy: -170.592 flat angles C4'-P-C4' energy: -192.247 flat angles P-C4'-P energy: -127.825 tors. eta vs tors. theta energy: -254.635 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -3093.057846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.057846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.057846 (E_RNA) where: Base-Base interactions energy: -2071.866 where: short stacking energy: -857.927 Base-Backbone interact. energy: -2.820 local terms energy: -838.371881 where: bonds (distance) C4'-P energy: -152.297 bonds (distance) P-C4' energy: -148.647 flat angles C4'-P-C4' energy: -178.634 flat angles P-C4'-P energy: -115.961 tors. eta vs tors. theta energy: -242.834 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2968.190306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2968.190306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.190306 (E_RNA) where: Base-Base interactions energy: -1955.055 where: short stacking energy: -827.077 Base-Backbone interact. energy: -3.989 local terms energy: -829.146711 where: bonds (distance) C4'-P energy: -145.434 bonds (distance) P-C4' energy: -152.453 flat angles C4'-P-C4' energy: -174.591 flat angles P-C4'-P energy: -122.025 tors. eta vs tors. theta energy: -234.644 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2736.878644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.878644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.878644 (E_RNA) where: Base-Base interactions energy: -1820.457 where: short stacking energy: -771.237 Base-Backbone interact. energy: -0.300 local terms energy: -754.121064 where: bonds (distance) C4'-P energy: -141.215 bonds (distance) P-C4' energy: -146.056 flat angles C4'-P-C4' energy: -165.607 flat angles P-C4'-P energy: -99.705 tors. eta vs tors. theta energy: -201.537 Dist. restrs. and SS energy: -162.000 (S_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: 375 Temperature: 1.150000 Total energy: -2648.701118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.701118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.301118 (E_RNA) where: Base-Base interactions energy: -1746.675 where: short stacking energy: -744.803 Base-Backbone interact. energy: 1.936 local terms energy: -727.562239 where: bonds (distance) C4'-P energy: -141.652 bonds (distance) P-C4' energy: -132.682 flat angles C4'-P-C4' energy: -153.234 flat angles P-C4'-P energy: -98.472 tors. eta vs tors. theta energy: -201.522 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2372.316122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.316122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.716122 (E_RNA) where: Base-Base interactions energy: -1502.896 where: short stacking energy: -624.378 Base-Backbone interact. energy: -1.793 local terms energy: -684.026808 where: bonds (distance) C4'-P energy: -149.831 bonds (distance) P-C4' energy: -129.511 flat angles C4'-P-C4' energy: -165.370 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -144.492 Dist. restrs. and SS energy: -183.600 (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: 375 Temperature: 1.250000 Total energy: -2291.609790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.609790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.009790 (E_RNA) where: Base-Base interactions energy: -1447.486 where: short stacking energy: -621.459 Base-Backbone interact. energy: -0.043 local terms energy: -660.480068 where: bonds (distance) C4'-P energy: -130.809 bonds (distance) P-C4' energy: -120.783 flat angles C4'-P-C4' energy: -173.219 flat angles P-C4'-P energy: -90.181 tors. eta vs tors. theta energy: -145.488 Dist. restrs. and SS energy: -183.600 (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: 375 Temperature: 1.300000 Total energy: -1891.447016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.447016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.647016 (E_RNA) where: Base-Base interactions energy: -1152.888 where: short stacking energy: -505.736 Base-Backbone interact. energy: -1.207 local terms energy: -555.551291 where: bonds (distance) C4'-P energy: -120.602 bonds (distance) P-C4' energy: -129.981 flat angles C4'-P-C4' energy: -150.111 flat angles P-C4'-P energy: -67.197 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: -181.800 (S_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: 375 Temperature: 1.350000 Total energy: -1548.323580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.323580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.323580 (E_RNA) where: Base-Base interactions energy: -847.288 where: short stacking energy: -397.010 Base-Backbone interact. energy: -4.709 local terms energy: -516.327228 where: bonds (distance) C4'-P energy: -129.307 bonds (distance) P-C4' energy: -123.333 flat angles C4'-P-C4' energy: -128.716 flat angles P-C4'-P energy: -89.250 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -3372.821780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3372.821780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.421780 (E_RNA) where: Base-Base interactions energy: -2238.298 where: short stacking energy: -890.257 Base-Backbone interact. energy: -0.550 local terms energy: -948.573698 where: bonds (distance) C4'-P energy: -166.031 bonds (distance) P-C4' energy: -172.041 flat angles C4'-P-C4' energy: -195.187 flat angles P-C4'-P energy: -146.381 tors. eta vs tors. theta energy: -268.934 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -3205.081151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3205.081151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3032.281151 (E_RNA) where: Base-Base interactions energy: -2131.052 where: short stacking energy: -905.413 Base-Backbone interact. energy: -5.304 local terms energy: -895.925921 where: bonds (distance) C4'-P energy: -150.339 bonds (distance) P-C4' energy: -172.297 flat angles C4'-P-C4' energy: -188.434 flat angles P-C4'-P energy: -125.434 tors. eta vs tors. theta energy: -259.422 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -3106.796565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.796565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2928.596565 (E_RNA) where: Base-Base interactions energy: -2072.273 where: short stacking energy: -867.636 Base-Backbone interact. energy: -4.898 local terms energy: -851.424805 where: bonds (distance) C4'-P energy: -144.299 bonds (distance) P-C4' energy: -177.781 flat angles C4'-P-C4' energy: -168.676 flat angles P-C4'-P energy: -121.280 tors. eta vs tors. theta energy: -239.389 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2924.805822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2924.805822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.405822 (E_RNA) where: Base-Base interactions energy: -1918.746 where: short stacking energy: -822.129 Base-Backbone interact. energy: -5.487 local terms energy: -824.172458 where: bonds (distance) C4'-P energy: -155.306 bonds (distance) P-C4' energy: -145.191 flat angles C4'-P-C4' energy: -173.885 flat angles P-C4'-P energy: -117.233 tors. eta vs tors. theta energy: -232.558 Dist. restrs. and SS energy: -176.400 (S_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: 376 Temperature: 1.100000 Total energy: -2806.166779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.166779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.366779 (E_RNA) where: Base-Base interactions energy: -1870.073 where: short stacking energy: -817.317 Base-Backbone interact. energy: -4.077 local terms energy: -768.216696 where: bonds (distance) C4'-P energy: -133.590 bonds (distance) P-C4' energy: -150.003 flat angles C4'-P-C4' energy: -173.901 flat angles P-C4'-P energy: -100.824 tors. eta vs tors. theta energy: -209.899 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2712.799188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.799188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.799188 (E_RNA) where: Base-Base interactions energy: -1788.693 where: short stacking energy: -785.016 Base-Backbone interact. energy: -3.347 local terms energy: -749.759658 where: bonds (distance) C4'-P energy: -105.024 bonds (distance) P-C4' energy: -140.002 flat angles C4'-P-C4' energy: -170.907 flat angles P-C4'-P energy: -113.418 tors. eta vs tors. theta energy: -220.409 Dist. restrs. and SS energy: -171.000 (S_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: 376 Temperature: 1.200000 Total energy: -2382.071600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.071600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.871600 (E_RNA) where: Base-Base interactions energy: -1518.806 where: short stacking energy: -640.395 Base-Backbone interact. energy: -2.771 local terms energy: -673.294747 where: bonds (distance) C4'-P energy: -156.739 bonds (distance) P-C4' energy: -125.713 flat angles C4'-P-C4' energy: -151.163 flat angles P-C4'-P energy: -88.322 tors. eta vs tors. theta energy: -151.358 Dist. restrs. and SS energy: -187.200 (S_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: 376 Temperature: 1.250000 Total energy: -2221.855784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.855784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.055784 (E_RNA) where: Base-Base interactions energy: -1397.610 where: short stacking energy: -606.817 Base-Backbone interact. energy: 0.063 local terms energy: -642.508428 where: bonds (distance) C4'-P energy: -123.963 bonds (distance) P-C4' energy: -143.346 flat angles C4'-P-C4' energy: -142.454 flat angles P-C4'-P energy: -93.183 tors. eta vs tors. theta energy: -139.562 Dist. restrs. and SS energy: -181.800 (S_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: 376 Temperature: 1.300000 Total energy: -1892.138490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.138490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.738490 (E_RNA) where: Base-Base interactions energy: -1135.742 where: short stacking energy: -511.406 Base-Backbone interact. energy: -2.478 local terms energy: -568.518076 where: bonds (distance) C4'-P energy: -129.604 bonds (distance) P-C4' energy: -121.655 flat angles C4'-P-C4' energy: -139.792 flat angles P-C4'-P energy: -80.410 tors. eta vs tors. theta energy: -97.058 Dist. restrs. and SS energy: -185.400 (S_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: -1540.201652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.201652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1363.801652 (E_RNA) where: Base-Base interactions energy: -838.364 where: short stacking energy: -383.914 Base-Backbone interact. energy: -0.943 local terms energy: -524.494610 where: bonds (distance) C4'-P energy: -119.634 bonds (distance) P-C4' energy: -144.965 flat angles C4'-P-C4' energy: -142.680 flat angles P-C4'-P energy: -77.880 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -3351.332635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.332635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.132635 (E_RNA) where: Base-Base interactions energy: -2255.651 where: short stacking energy: -915.195 Base-Backbone interact. energy: -0.291 local terms energy: -908.191405 where: bonds (distance) C4'-P energy: -157.495 bonds (distance) P-C4' energy: -157.387 flat angles C4'-P-C4' energy: -198.165 flat angles P-C4'-P energy: -133.822 tors. eta vs tors. theta energy: -261.323 Dist. restrs. and SS energy: -187.200 (S_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: 377 Temperature: 0.950000 Total energy: -3165.621335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.621335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.221335 (E_RNA) where: Base-Base interactions energy: -2084.325 where: short stacking energy: -880.284 Base-Backbone interact. energy: -0.809 local terms energy: -904.087631 where: bonds (distance) C4'-P energy: -158.783 bonds (distance) P-C4' energy: -160.399 flat angles C4'-P-C4' energy: -200.344 flat angles P-C4'-P energy: -133.214 tors. eta vs tors. theta energy: -251.348 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -3130.390965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3130.390965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2957.590965 (E_RNA) where: Base-Base interactions energy: -2111.228 where: short stacking energy: -872.468 Base-Backbone interact. energy: -3.172 local terms energy: -843.191186 where: bonds (distance) C4'-P energy: -149.757 bonds (distance) P-C4' energy: -151.093 flat angles C4'-P-C4' energy: -185.365 flat angles P-C4'-P energy: -112.083 tors. eta vs tors. theta energy: -244.893 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2967.483869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.483869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2792.883869 (E_RNA) where: Base-Base interactions energy: -1956.991 where: short stacking energy: -826.264 Base-Backbone interact. energy: -4.066 local terms energy: -831.827462 where: bonds (distance) C4'-P energy: -163.978 bonds (distance) P-C4' energy: -150.272 flat angles C4'-P-C4' energy: -170.085 flat angles P-C4'-P energy: -114.730 tors. eta vs tors. theta energy: -232.762 Dist. restrs. and SS energy: -174.600 (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: 377 Temperature: 1.100000 Total energy: -2768.419376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.419376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.619376 (E_RNA) where: Base-Base interactions energy: -1828.761 where: short stacking energy: -757.136 Base-Backbone interact. energy: -3.192 local terms energy: -781.666393 where: bonds (distance) C4'-P energy: -118.430 bonds (distance) P-C4' energy: -167.972 flat angles C4'-P-C4' energy: -162.161 flat angles P-C4'-P energy: -109.537 tors. eta vs tors. theta energy: -223.567 Dist. restrs. and SS energy: -154.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2689.404882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.404882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.404882 (E_RNA) where: Base-Base interactions energy: -1728.513 where: short stacking energy: -712.669 Base-Backbone interact. energy: -1.448 local terms energy: -779.444593 where: bonds (distance) C4'-P energy: -140.875 bonds (distance) P-C4' energy: -147.125 flat angles C4'-P-C4' energy: -179.780 flat angles P-C4'-P energy: -112.392 tors. eta vs tors. theta energy: -199.273 Dist. restrs. and SS energy: -180.000 (S_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: 377 Temperature: 1.200000 Total energy: -2375.275936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.275936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.875936 (E_RNA) where: Base-Base interactions energy: -1493.650 where: short stacking energy: -644.204 Base-Backbone interact. energy: -3.849 local terms energy: -692.376258 where: bonds (distance) C4'-P energy: -135.197 bonds (distance) P-C4' energy: -142.715 flat angles C4'-P-C4' energy: -150.574 flat angles P-C4'-P energy: -102.635 tors. eta vs tors. theta energy: -161.256 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2183.757333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.757333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.157333 (E_RNA) where: Base-Base interactions energy: -1337.666 where: short stacking energy: -588.396 Base-Backbone interact. energy: -0.421 local terms energy: -671.070752 where: bonds (distance) C4'-P energy: -137.559 bonds (distance) P-C4' energy: -146.593 flat angles C4'-P-C4' energy: -166.856 flat angles P-C4'-P energy: -89.479 tors. eta vs tors. theta energy: -130.584 Dist. restrs. and SS energy: -174.600 (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: 377 Temperature: 1.300000 Total energy: -1867.129808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.129808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.529808 (E_RNA) where: Base-Base interactions energy: -1104.488 where: short stacking energy: -485.243 Base-Backbone interact. energy: -2.834 local terms energy: -576.208004 where: bonds (distance) C4'-P energy: -128.923 bonds (distance) P-C4' energy: -139.014 flat angles C4'-P-C4' energy: -135.949 flat angles P-C4'-P energy: -87.830 tors. eta vs tors. theta energy: -84.491 Dist. restrs. and SS energy: -183.600 (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: -1571.377488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.377488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1387.777488 (E_RNA) where: Base-Base interactions energy: -896.846 where: short stacking energy: -409.733 Base-Backbone interact. energy: 2.176 local terms energy: -493.107955 where: bonds (distance) C4'-P energy: -115.516 bonds (distance) P-C4' energy: -127.710 flat angles C4'-P-C4' energy: -107.065 flat angles P-C4'-P energy: -76.662 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: -183.600 (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: 378 Temperature: 0.900000 Total energy: -3351.020552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.020552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.420552 (E_RNA) where: Base-Base interactions energy: -2242.709 where: short stacking energy: -922.261 Base-Backbone interact. energy: -6.714 local terms energy: -917.997038 where: bonds (distance) C4'-P energy: -153.266 bonds (distance) P-C4' energy: -174.861 flat angles C4'-P-C4' energy: -192.153 flat angles P-C4'-P energy: -126.126 tors. eta vs tors. theta energy: -271.591 Dist. restrs. and SS energy: -183.600 (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: 378 Temperature: 0.950000 Total energy: -3198.891220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.891220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.491220 (E_RNA) where: Base-Base interactions energy: -2119.432 where: short stacking energy: -894.014 Base-Backbone interact. energy: 0.755 local terms energy: -903.815024 where: bonds (distance) C4'-P energy: -159.637 bonds (distance) P-C4' energy: -162.859 flat angles C4'-P-C4' energy: -191.710 flat angles P-C4'-P energy: -137.857 tors. eta vs tors. theta energy: -251.751 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -3129.999235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.999235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2951.799235 (E_RNA) where: Base-Base interactions energy: -2104.471 where: short stacking energy: -876.526 Base-Backbone interact. energy: -1.917 local terms energy: -845.411319 where: bonds (distance) C4'-P energy: -151.050 bonds (distance) P-C4' energy: -167.473 flat angles C4'-P-C4' energy: -172.246 flat angles P-C4'-P energy: -111.027 tors. eta vs tors. theta energy: -243.615 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2964.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.325770 (E_RNA) where: Base-Base interactions energy: -1975.740 where: short stacking energy: -784.142 Base-Backbone interact. energy: -1.068 local terms energy: -816.518022 where: bonds (distance) C4'-P energy: -152.380 bonds (distance) P-C4' energy: -158.189 flat angles C4'-P-C4' energy: -172.099 flat angles P-C4'-P energy: -113.299 tors. eta vs tors. theta energy: -220.551 Dist. restrs. and SS energy: -171.000 (S_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: 378 Temperature: 1.100000 Total energy: -2790.822500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.822500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.822500 (E_RNA) where: Base-Base interactions energy: -1848.431 where: short stacking energy: -778.278 Base-Backbone interact. energy: 3.923 local terms energy: -784.313845 where: bonds (distance) C4'-P energy: -131.047 bonds (distance) P-C4' energy: -133.900 flat angles C4'-P-C4' energy: -189.586 flat angles P-C4'-P energy: -116.885 tors. eta vs tors. theta energy: -212.895 Dist. restrs. and SS energy: -162.000 (S_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: -2669.738345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.738345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.538345 (E_RNA) where: Base-Base interactions energy: -1735.145 where: short stacking energy: -725.488 Base-Backbone interact. energy: -5.599 local terms energy: -750.793756 where: bonds (distance) C4'-P energy: -143.633 bonds (distance) P-C4' energy: -154.995 flat angles C4'-P-C4' energy: -147.469 flat angles P-C4'-P energy: -114.875 tors. eta vs tors. theta energy: -189.823 Dist. restrs. and SS energy: -178.200 (S_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: 378 Temperature: 1.200000 Total energy: -2475.981147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.981147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.381147 (E_RNA) where: Base-Base interactions energy: -1550.086 where: short stacking energy: -657.506 Base-Backbone interact. energy: 0.390 local terms energy: -742.684621 where: bonds (distance) C4'-P energy: -130.375 bonds (distance) P-C4' energy: -157.769 flat angles C4'-P-C4' energy: -159.509 flat angles P-C4'-P energy: -118.030 tors. eta vs tors. theta energy: -177.001 Dist. restrs. and SS energy: -183.600 (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: 378 Temperature: 1.250000 Total energy: -2232.816253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.816253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.416253 (E_RNA) where: Base-Base interactions energy: -1387.112 where: short stacking energy: -613.318 Base-Backbone interact. energy: -0.806 local terms energy: -659.499083 where: bonds (distance) C4'-P energy: -130.120 bonds (distance) P-C4' energy: -131.106 flat angles C4'-P-C4' energy: -146.199 flat angles P-C4'-P energy: -100.980 tors. eta vs tors. theta energy: -151.094 Dist. restrs. and SS energy: -185.400 (S_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: 378 Temperature: 1.300000 Total energy: -1893.651170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.651170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.651170 (E_RNA) where: Base-Base interactions energy: -1137.188 where: short stacking energy: -498.333 Base-Backbone interact. energy: 3.415 local terms energy: -579.878230 where: bonds (distance) C4'-P energy: -124.912 bonds (distance) P-C4' energy: -132.452 flat angles C4'-P-C4' energy: -155.504 flat angles P-C4'-P energy: -74.923 tors. eta vs tors. theta energy: -92.088 Dist. restrs. and SS energy: -180.000 (S_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: 378 Temperature: 1.350000 Total energy: -1629.428758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.828758 (E_RNA) where: Base-Base interactions energy: -892.626 where: short stacking energy: -391.097 Base-Backbone interact. energy: 0.928 local terms energy: -554.130842 where: bonds (distance) C4'-P energy: -141.904 bonds (distance) P-C4' energy: -138.760 flat angles C4'-P-C4' energy: -125.961 flat angles P-C4'-P energy: -93.329 tors. eta vs tors. theta energy: -54.176 Dist. restrs. and SS energy: -183.600 (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: 379 Temperature: 0.900000 Total energy: -3386.081545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3386.081545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3198.881545 (E_RNA) where: Base-Base interactions energy: -2273.982 where: short stacking energy: -945.998 Base-Backbone interact. energy: -2.916 local terms energy: -921.983795 where: bonds (distance) C4'-P energy: -158.588 bonds (distance) P-C4' energy: -176.510 flat angles C4'-P-C4' energy: -194.984 flat angles P-C4'-P energy: -119.551 tors. eta vs tors. theta energy: -272.350 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3158.410923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.410923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.010923 (E_RNA) where: Base-Base interactions energy: -2102.654 where: short stacking energy: -876.732 Base-Backbone interact. energy: 2.271 local terms energy: -881.627721 where: bonds (distance) C4'-P energy: -142.086 bonds (distance) P-C4' energy: -152.800 flat angles C4'-P-C4' energy: -187.548 flat angles P-C4'-P energy: -143.695 tors. eta vs tors. theta energy: -255.498 Dist. restrs. and SS energy: -176.400 (S_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: 379 Temperature: 1.000000 Total energy: -3106.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.700541 (E_RNA) where: Base-Base interactions energy: -2073.678 where: short stacking energy: -877.566 Base-Backbone interact. energy: -6.410 local terms energy: -853.612815 where: bonds (distance) C4'-P energy: -161.974 bonds (distance) P-C4' energy: -141.354 flat angles C4'-P-C4' energy: -180.730 flat angles P-C4'-P energy: -123.755 tors. eta vs tors. theta energy: -245.800 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2949.071780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.071780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2774.471780 (E_RNA) where: Base-Base interactions energy: -1960.080 where: short stacking energy: -812.691 Base-Backbone interact. energy: -3.687 local terms energy: -810.704840 where: bonds (distance) C4'-P energy: -148.448 bonds (distance) P-C4' energy: -155.233 flat angles C4'-P-C4' energy: -175.127 flat angles P-C4'-P energy: -113.100 tors. eta vs tors. theta energy: -218.797 Dist. restrs. and SS energy: -174.600 (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: 379 Temperature: 1.100000 Total energy: -2789.201107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.201107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.401107 (E_RNA) where: Base-Base interactions energy: -1823.530 where: short stacking energy: -774.040 Base-Backbone interact. energy: -5.532 local terms energy: -796.339134 where: bonds (distance) C4'-P energy: -146.463 bonds (distance) P-C4' energy: -145.571 flat angles C4'-P-C4' energy: -170.987 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -220.277 Dist. restrs. and SS energy: -163.800 (S_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: 379 Temperature: 1.150000 Total energy: -2649.402640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.402640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.802640 (E_RNA) where: Base-Base interactions energy: -1753.778 where: short stacking energy: -750.504 Base-Backbone interact. energy: -4.619 local terms energy: -716.406163 where: bonds (distance) C4'-P energy: -112.478 bonds (distance) P-C4' energy: -112.489 flat angles C4'-P-C4' energy: -168.981 flat angles P-C4'-P energy: -118.318 tors. eta vs tors. theta energy: -204.140 Dist. restrs. and SS energy: -174.600 (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: 379 Temperature: 1.200000 Total energy: -2420.320995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.320995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.720995 (E_RNA) where: Base-Base interactions energy: -1531.570 where: short stacking energy: -654.224 Base-Backbone interact. energy: -3.264 local terms energy: -701.886905 where: bonds (distance) C4'-P energy: -141.305 bonds (distance) P-C4' energy: -144.611 flat angles C4'-P-C4' energy: -157.436 flat angles P-C4'-P energy: -109.256 tors. eta vs tors. theta energy: -149.279 Dist. restrs. and SS energy: -183.600 (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: 379 Temperature: 1.250000 Total energy: -2114.221451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.221451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.821451 (E_RNA) where: Base-Base interactions energy: -1313.851 where: short stacking energy: -576.866 Base-Backbone interact. energy: -2.248 local terms energy: -621.723017 where: bonds (distance) C4'-P energy: -133.469 bonds (distance) P-C4' energy: -119.377 flat angles C4'-P-C4' energy: -150.925 flat angles P-C4'-P energy: -88.337 tors. eta vs tors. theta energy: -129.615 Dist. restrs. and SS energy: -176.400 (S_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: 379 Temperature: 1.300000 Total energy: -1946.226925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.226925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.026925 (E_RNA) where: Base-Base interactions energy: -1158.476 where: short stacking energy: -495.147 Base-Backbone interact. energy: 2.510 local terms energy: -612.061876 where: bonds (distance) C4'-P energy: -127.803 bonds (distance) P-C4' energy: -139.937 flat angles C4'-P-C4' energy: -128.700 flat angles P-C4'-P energy: -114.921 tors. eta vs tors. theta energy: -100.702 Dist. restrs. and SS energy: -178.200 (S_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: 379 Temperature: 1.350000 Total energy: -1573.493727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.493727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1398.893727 (E_RNA) where: Base-Base interactions energy: -897.075 where: short stacking energy: -415.206 Base-Backbone interact. energy: 0.774 local terms energy: -502.592426 where: bonds (distance) C4'-P energy: -128.212 bonds (distance) P-C4' energy: -144.810 flat angles C4'-P-C4' energy: -104.118 flat angles P-C4'-P energy: -71.954 tors. eta vs tors. theta energy: -53.499 Dist. restrs. and SS energy: -174.600 (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: 380 Temperature: 0.900000 Total energy: -3380.202838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3380.202838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3196.602838 (E_RNA) where: Base-Base interactions energy: -2253.973 where: short stacking energy: -921.512 Base-Backbone interact. energy: -2.684 local terms energy: -939.945542 where: bonds (distance) C4'-P energy: -168.683 bonds (distance) P-C4' energy: -163.858 flat angles C4'-P-C4' energy: -196.633 flat angles P-C4'-P energy: -137.444 tors. eta vs tors. theta energy: -273.328 Dist. restrs. and SS energy: -183.600 (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: -3148.295308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.295308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.495308 (E_RNA) where: Base-Base interactions energy: -2090.651 where: short stacking energy: -863.181 Base-Backbone interact. energy: 4.058 local terms energy: -879.901610 where: bonds (distance) C4'-P energy: -151.846 bonds (distance) P-C4' energy: -165.646 flat angles C4'-P-C4' energy: -192.635 flat angles P-C4'-P energy: -128.431 tors. eta vs tors. theta energy: -241.344 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -3033.694114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.694114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.294114 (E_RNA) where: Base-Base interactions energy: -2001.466 where: short stacking energy: -851.640 Base-Backbone interact. energy: -4.901 local terms energy: -850.926955 where: bonds (distance) C4'-P energy: -164.255 bonds (distance) P-C4' energy: -169.403 flat angles C4'-P-C4' energy: -167.863 flat angles P-C4'-P energy: -118.121 tors. eta vs tors. theta energy: -231.285 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -3033.924086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.924086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2861.124086 (E_RNA) where: Base-Base interactions energy: -2043.127 where: short stacking energy: -864.930 Base-Backbone interact. energy: 3.855 local terms energy: -821.852747 where: bonds (distance) C4'-P energy: -172.013 bonds (distance) P-C4' energy: -138.082 flat angles C4'-P-C4' energy: -163.553 flat angles P-C4'-P energy: -117.457 tors. eta vs tors. theta energy: -230.747 Dist. restrs. and SS energy: -172.800 (S_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: -2783.281088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.281088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.281088 (E_RNA) where: Base-Base interactions energy: -1833.568 where: short stacking energy: -795.697 Base-Backbone interact. energy: -3.608 local terms energy: -784.104963 where: bonds (distance) C4'-P energy: -140.122 bonds (distance) P-C4' energy: -153.852 flat angles C4'-P-C4' energy: -175.110 flat angles P-C4'-P energy: -94.810 tors. eta vs tors. theta energy: -220.211 Dist. restrs. and SS energy: -162.000 (S_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: 380 Temperature: 1.150000 Total energy: -2699.938243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.938243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.338243 (E_RNA) where: Base-Base interactions energy: -1729.467 where: short stacking energy: -737.475 Base-Backbone interact. energy: -5.419 local terms energy: -790.452429 where: bonds (distance) C4'-P energy: -153.938 bonds (distance) P-C4' energy: -149.872 flat angles C4'-P-C4' energy: -170.637 flat angles P-C4'-P energy: -104.543 tors. eta vs tors. theta energy: -211.463 Dist. restrs. and SS energy: -174.600 (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: 380 Temperature: 1.200000 Total energy: -2420.385345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.385345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.985345 (E_RNA) where: Base-Base interactions energy: -1527.328 where: short stacking energy: -668.549 Base-Backbone interact. energy: -0.435 local terms energy: -707.222243 where: bonds (distance) C4'-P energy: -140.450 bonds (distance) P-C4' energy: -124.104 flat angles C4'-P-C4' energy: -155.869 flat angles P-C4'-P energy: -110.902 tors. eta vs tors. theta energy: -175.897 Dist. restrs. and SS energy: -185.400 (S_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: 380 Temperature: 1.250000 Total energy: -2014.714023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.714023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.914023 (E_RNA) where: Base-Base interactions energy: -1170.086 where: short stacking energy: -515.681 Base-Backbone interact. energy: -2.191 local terms energy: -660.636305 where: bonds (distance) C4'-P energy: -131.801 bonds (distance) P-C4' energy: -156.125 flat angles C4'-P-C4' energy: -157.491 flat angles P-C4'-P energy: -92.377 tors. eta vs tors. theta energy: -122.843 Dist. restrs. and SS energy: -181.800 (S_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: 380 Temperature: 1.300000 Total energy: -2062.729050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.729050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.929050 (E_RNA) where: Base-Base interactions energy: -1236.646 where: short stacking energy: -579.020 Base-Backbone interact. energy: 1.410 local terms energy: -645.693418 where: bonds (distance) C4'-P energy: -141.290 bonds (distance) P-C4' energy: -120.719 flat angles C4'-P-C4' energy: -148.883 flat angles P-C4'-P energy: -96.002 tors. eta vs tors. theta energy: -138.799 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1545.870884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.870884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.070884 (E_RNA) where: Base-Base interactions energy: -871.434 where: short stacking energy: -390.843 Base-Backbone interact. energy: -0.343 local terms energy: -492.293582 where: bonds (distance) C4'-P energy: -107.927 bonds (distance) P-C4' energy: -126.556 flat angles C4'-P-C4' energy: -108.183 flat angles P-C4'-P energy: -79.060 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -3334.029811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3334.029811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.429811 (E_RNA) where: Base-Base interactions energy: -2227.439 where: short stacking energy: -933.668 Base-Backbone interact. energy: -4.314 local terms energy: -918.676332 where: bonds (distance) C4'-P energy: -166.718 bonds (distance) P-C4' energy: -175.397 flat angles C4'-P-C4' energy: -187.503 flat angles P-C4'-P energy: -123.085 tors. eta vs tors. theta energy: -265.973 Dist. restrs. and SS energy: -183.600 (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: 381 Temperature: 0.950000 Total energy: -3152.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.765815 (E_RNA) where: Base-Base interactions energy: -2102.605 where: short stacking energy: -889.761 Base-Backbone interact. energy: -3.446 local terms energy: -869.714426 where: bonds (distance) C4'-P energy: -147.274 bonds (distance) P-C4' energy: -164.089 flat angles C4'-P-C4' energy: -191.055 flat angles P-C4'-P energy: -120.813 tors. eta vs tors. theta energy: -246.483 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -3028.781662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3028.781662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.781662 (E_RNA) where: Base-Base interactions energy: -1980.285 where: short stacking energy: -846.648 Base-Backbone interact. energy: -1.041 local terms energy: -867.455072 where: bonds (distance) C4'-P energy: -150.058 bonds (distance) P-C4' energy: -149.415 flat angles C4'-P-C4' energy: -196.727 flat angles P-C4'-P energy: -133.207 tors. eta vs tors. theta energy: -238.048 Dist. restrs. and SS energy: -180.000 (S_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: 381 Temperature: 1.050000 Total energy: -3019.364393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3019.364393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.764393 (E_RNA) where: Base-Base interactions energy: -1993.670 where: short stacking energy: -821.408 Base-Backbone interact. energy: 0.424 local terms energy: -851.518959 where: bonds (distance) C4'-P energy: -162.964 bonds (distance) P-C4' energy: -167.724 flat angles C4'-P-C4' energy: -176.584 flat angles P-C4'-P energy: -112.385 tors. eta vs tors. theta energy: -231.861 Dist. restrs. and SS energy: -174.600 (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: 381 Temperature: 1.100000 Total energy: -2796.821204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.821204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.421204 (E_RNA) where: Base-Base interactions energy: -1819.430 where: short stacking energy: -794.773 Base-Backbone interact. energy: -5.989 local terms energy: -813.002161 where: bonds (distance) C4'-P energy: -152.432 bonds (distance) P-C4' energy: -167.103 flat angles C4'-P-C4' energy: -158.681 flat angles P-C4'-P energy: -113.601 tors. eta vs tors. theta energy: -221.185 Dist. restrs. and SS energy: -158.400 (S_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: 381 Temperature: 1.150000 Total energy: -2671.764775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.764775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.364775 (E_RNA) where: Base-Base interactions energy: -1736.150 where: short stacking energy: -729.581 Base-Backbone interact. energy: 0.019 local terms energy: -759.233759 where: bonds (distance) C4'-P energy: -135.719 bonds (distance) P-C4' energy: -146.034 flat angles C4'-P-C4' energy: -169.957 flat angles P-C4'-P energy: -107.209 tors. eta vs tors. theta energy: -200.315 Dist. restrs. and SS energy: -176.400 (S_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: 381 Temperature: 1.200000 Total energy: -2413.496044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.496044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.296044 (E_RNA) where: Base-Base interactions energy: -1519.152 where: short stacking energy: -652.101 Base-Backbone interact. energy: -1.210 local terms energy: -705.934154 where: bonds (distance) C4'-P energy: -156.764 bonds (distance) P-C4' energy: -142.656 flat angles C4'-P-C4' energy: -150.672 flat angles P-C4'-P energy: -89.191 tors. eta vs tors. theta energy: -166.652 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2074.802788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.802788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.002788 (E_RNA) where: Base-Base interactions energy: -1265.710 where: short stacking energy: -571.383 Base-Backbone interact. energy: 1.102 local terms energy: -628.394656 where: bonds (distance) C4'-P energy: -141.435 bonds (distance) P-C4' energy: -119.110 flat angles C4'-P-C4' energy: -150.551 flat angles P-C4'-P energy: -92.078 tors. eta vs tors. theta energy: -125.220 Dist. restrs. and SS energy: -181.800 (S_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: 381 Temperature: 1.300000 Total energy: -2038.111609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.111609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.711609 (E_RNA) where: Base-Base interactions energy: -1257.438 where: short stacking energy: -548.751 Base-Backbone interact. energy: 0.245 local terms energy: -595.518952 where: bonds (distance) C4'-P energy: -116.302 bonds (distance) P-C4' energy: -107.404 flat angles C4'-P-C4' energy: -135.527 flat angles P-C4'-P energy: -100.904 tors. eta vs tors. theta energy: -135.382 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1541.755464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.755464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1358.155464 (E_RNA) where: Base-Base interactions energy: -831.485 where: short stacking energy: -375.167 Base-Backbone interact. energy: -2.092 local terms energy: -524.578107 where: bonds (distance) C4'-P energy: -122.330 bonds (distance) P-C4' energy: -139.505 flat angles C4'-P-C4' energy: -137.910 flat angles P-C4'-P energy: -69.645 tors. eta vs tors. theta energy: -55.188 Dist. restrs. and SS energy: -183.600 (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: 382 Temperature: 0.900000 Total energy: -3352.098995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3352.098995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.498995 (E_RNA) where: Base-Base interactions energy: -2224.855 where: short stacking energy: -940.528 Base-Backbone interact. energy: -7.265 local terms energy: -936.378263 where: bonds (distance) C4'-P energy: -159.365 bonds (distance) P-C4' energy: -160.813 flat angles C4'-P-C4' energy: -212.422 flat angles P-C4'-P energy: -137.895 tors. eta vs tors. theta energy: -265.884 Dist. restrs. and SS energy: -183.600 (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: 382 Temperature: 0.950000 Total energy: -3121.818033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.818033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2941.818033 (E_RNA) where: Base-Base interactions energy: -2062.010 where: short stacking energy: -858.986 Base-Backbone interact. energy: -0.890 local terms energy: -878.917420 where: bonds (distance) C4'-P energy: -154.442 bonds (distance) P-C4' energy: -161.417 flat angles C4'-P-C4' energy: -191.533 flat angles P-C4'-P energy: -126.293 tors. eta vs tors. theta energy: -245.231 Dist. restrs. and SS energy: -180.000 (S_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: 382 Temperature: 1.000000 Total energy: -3055.653173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.653173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.253173 (E_RNA) where: Base-Base interactions energy: -2003.152 where: short stacking energy: -826.958 Base-Backbone interact. energy: -1.877 local terms energy: -874.223821 where: bonds (distance) C4'-P energy: -166.393 bonds (distance) P-C4' energy: -164.756 flat angles C4'-P-C4' energy: -181.380 flat angles P-C4'-P energy: -121.773 tors. eta vs tors. theta energy: -239.922 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2926.248718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.248718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.248718 (E_RNA) where: Base-Base interactions energy: -1937.940 where: short stacking energy: -816.941 Base-Backbone interact. energy: 0.257 local terms energy: -808.565046 where: bonds (distance) C4'-P energy: -156.675 bonds (distance) P-C4' energy: -138.866 flat angles C4'-P-C4' energy: -173.653 flat angles P-C4'-P energy: -113.253 tors. eta vs tors. theta energy: -226.118 Dist. restrs. and SS energy: -180.000 (S_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: 382 Temperature: 1.100000 Total energy: -2827.605834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.605834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.605834 (E_RNA) where: Base-Base interactions energy: -1865.888 where: short stacking energy: -792.753 Base-Backbone interact. energy: -5.657 local terms energy: -794.060760 where: bonds (distance) C4'-P energy: -128.178 bonds (distance) P-C4' energy: -149.627 flat angles C4'-P-C4' energy: -172.816 flat angles P-C4'-P energy: -118.847 tors. eta vs tors. theta energy: -224.592 Dist. restrs. and SS energy: -162.000 (S_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: 382 Temperature: 1.150000 Total energy: -2658.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.287017 (E_RNA) where: Base-Base interactions energy: -1737.246 where: short stacking energy: -728.646 Base-Backbone interact. energy: 0.665 local terms energy: -747.705743 where: bonds (distance) C4'-P energy: -132.208 bonds (distance) P-C4' energy: -158.357 flat angles C4'-P-C4' energy: -154.630 flat angles P-C4'-P energy: -109.517 tors. eta vs tors. theta energy: -192.994 Dist. restrs. and SS energy: -174.600 (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: 382 Temperature: 1.200000 Total energy: -2405.719470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.719470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.319470 (E_RNA) where: Base-Base interactions energy: -1472.370 where: short stacking energy: -635.215 Base-Backbone interact. energy: -2.791 local terms energy: -745.158531 where: bonds (distance) C4'-P energy: -134.095 bonds (distance) P-C4' energy: -150.481 flat angles C4'-P-C4' energy: -178.010 flat angles P-C4'-P energy: -108.429 tors. eta vs tors. theta energy: -174.144 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2064.669347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.669347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.469347 (E_RNA) where: Base-Base interactions energy: -1266.725 where: short stacking energy: -574.969 Base-Backbone interact. energy: 2.042 local terms energy: -612.785632 where: bonds (distance) C4'-P energy: -115.103 bonds (distance) P-C4' energy: -131.584 flat angles C4'-P-C4' energy: -154.958 flat angles P-C4'-P energy: -93.369 tors. eta vs tors. theta energy: -117.771 Dist. restrs. and SS energy: -187.200 (S_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: 382 Temperature: 1.300000 Total energy: -2005.488249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.488249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.288249 (E_RNA) where: Base-Base interactions energy: -1186.548 where: short stacking energy: -514.934 Base-Backbone interact. energy: -1.012 local terms energy: -630.728417 where: bonds (distance) C4'-P energy: -148.795 bonds (distance) P-C4' energy: -144.029 flat angles C4'-P-C4' energy: -151.049 flat angles P-C4'-P energy: -69.923 tors. eta vs tors. theta energy: -116.932 Dist. restrs. and SS energy: -187.200 (S_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: 382 Temperature: 1.350000 Total energy: -1621.577504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.577504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1437.977504 (E_RNA) where: Base-Base interactions energy: -891.451 where: short stacking energy: -410.194 Base-Backbone interact. energy: -3.969 local terms energy: -542.557336 where: bonds (distance) C4'-P energy: -128.577 bonds (distance) P-C4' energy: -140.666 flat angles C4'-P-C4' energy: -117.034 flat angles P-C4'-P energy: -95.782 tors. eta vs tors. theta energy: -60.498 Dist. restrs. and SS energy: -183.600 (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: 383 Temperature: 0.900000 Total energy: -3361.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3361.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.250214 (E_RNA) where: Base-Base interactions energy: -2246.529 where: short stacking energy: -954.807 Base-Backbone interact. energy: -1.702 local terms energy: -928.019303 where: bonds (distance) C4'-P energy: -152.143 bonds (distance) P-C4' energy: -168.669 flat angles C4'-P-C4' energy: -197.598 flat angles P-C4'-P energy: -136.522 tors. eta vs tors. theta energy: -273.088 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -3134.601295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.601295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.401295 (E_RNA) where: Base-Base interactions energy: -2079.123 where: short stacking energy: -879.431 Base-Backbone interact. energy: -4.540 local terms energy: -872.738429 where: bonds (distance) C4'-P energy: -153.945 bonds (distance) P-C4' energy: -163.321 flat angles C4'-P-C4' energy: -192.543 flat angles P-C4'-P energy: -122.585 tors. eta vs tors. theta energy: -240.345 Dist. restrs. and SS energy: -178.200 (S_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: 383 Temperature: 1.000000 Total energy: -3068.029099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.029099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.029099 (E_RNA) where: Base-Base interactions energy: -2047.162 where: short stacking energy: -856.627 Base-Backbone interact. energy: 1.932 local terms energy: -851.799432 where: bonds (distance) C4'-P energy: -145.221 bonds (distance) P-C4' energy: -155.144 flat angles C4'-P-C4' energy: -185.662 flat angles P-C4'-P energy: -130.659 tors. eta vs tors. theta energy: -235.114 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2957.584059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.584059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.384059 (E_RNA) where: Base-Base interactions energy: -1943.922 where: short stacking energy: -820.966 Base-Backbone interact. energy: -2.553 local terms energy: -832.909026 where: bonds (distance) C4'-P energy: -137.801 bonds (distance) P-C4' energy: -156.758 flat angles C4'-P-C4' energy: -170.316 flat angles P-C4'-P energy: -134.287 tors. eta vs tors. theta energy: -233.746 Dist. restrs. and SS energy: -178.200 (S_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: -2814.046224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.046224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.246224 (E_RNA) where: Base-Base interactions energy: -1847.660 where: short stacking energy: -792.586 Base-Backbone interact. energy: -1.121 local terms energy: -801.465076 where: bonds (distance) C4'-P energy: -164.225 bonds (distance) P-C4' energy: -159.773 flat angles C4'-P-C4' energy: -170.633 flat angles P-C4'-P energy: -88.037 tors. eta vs tors. theta energy: -218.798 Dist. restrs. and SS energy: -163.800 (S_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: 383 Temperature: 1.150000 Total energy: -2648.486037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.486037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.086037 (E_RNA) where: Base-Base interactions energy: -1739.132 where: short stacking energy: -747.834 Base-Backbone interact. energy: -1.829 local terms energy: -731.125408 where: bonds (distance) C4'-P energy: -128.165 bonds (distance) P-C4' energy: -139.193 flat angles C4'-P-C4' energy: -159.946 flat angles P-C4'-P energy: -105.507 tors. eta vs tors. theta energy: -198.314 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2387.142072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.142072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.742072 (E_RNA) where: Base-Base interactions energy: -1539.520 where: short stacking energy: -648.370 Base-Backbone interact. energy: -1.476 local terms energy: -660.746410 where: bonds (distance) C4'-P energy: -126.035 bonds (distance) P-C4' energy: -136.738 flat angles C4'-P-C4' energy: -158.920 flat angles P-C4'-P energy: -73.059 tors. eta vs tors. theta energy: -165.994 Dist. restrs. and SS energy: -185.400 (S_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: 383 Temperature: 1.250000 Total energy: -2094.630171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.630171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.030171 (E_RNA) where: Base-Base interactions energy: -1257.952 where: short stacking energy: -569.924 Base-Backbone interact. energy: 0.082 local terms energy: -653.159781 where: bonds (distance) C4'-P energy: -118.208 bonds (distance) P-C4' energy: -152.998 flat angles C4'-P-C4' energy: -135.384 flat angles P-C4'-P energy: -100.328 tors. eta vs tors. theta energy: -146.242 Dist. restrs. and SS energy: -183.600 (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: 383 Temperature: 1.300000 Total energy: -1908.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.950726 (E_RNA) where: Base-Base interactions energy: -1129.134 where: short stacking energy: -510.758 Base-Backbone interact. energy: -0.863 local terms energy: -596.953334 where: bonds (distance) C4'-P energy: -135.492 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -134.138 flat angles P-C4'-P energy: -92.547 tors. eta vs tors. theta energy: -105.983 Dist. restrs. and SS energy: -181.800 (S_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: 383 Temperature: 1.350000 Total energy: -1547.423782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.423782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1367.423782 (E_RNA) where: Base-Base interactions energy: -847.114 where: short stacking energy: -409.616 Base-Backbone interact. energy: -4.330 local terms energy: -515.980111 where: bonds (distance) C4'-P energy: -91.376 bonds (distance) P-C4' energy: -129.544 flat angles C4'-P-C4' energy: -150.808 flat angles P-C4'-P energy: -79.392 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -3346.488743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3346.488743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.288743 (E_RNA) where: Base-Base interactions energy: -2222.293 where: short stacking energy: -909.328 Base-Backbone interact. energy: -4.396 local terms energy: -932.599764 where: bonds (distance) C4'-P energy: -167.401 bonds (distance) P-C4' energy: -165.763 flat angles C4'-P-C4' energy: -191.114 flat angles P-C4'-P energy: -140.448 tors. eta vs tors. theta energy: -267.873 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -3153.741657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3153.741657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.541657 (E_RNA) where: Base-Base interactions energy: -2106.572 where: short stacking energy: -873.229 Base-Backbone interact. energy: -2.506 local terms energy: -866.463244 where: bonds (distance) C4'-P energy: -164.604 bonds (distance) P-C4' energy: -155.713 flat angles C4'-P-C4' energy: -183.599 flat angles P-C4'-P energy: -123.879 tors. eta vs tors. theta energy: -238.668 Dist. restrs. and SS energy: -178.200 (S_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: 384 Temperature: 1.000000 Total energy: -3097.841307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.841307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.041307 (E_RNA) where: Base-Base interactions energy: -2044.022 where: short stacking energy: -826.011 Base-Backbone interact. energy: 0.459 local terms energy: -881.478164 where: bonds (distance) C4'-P energy: -151.942 bonds (distance) P-C4' energy: -167.206 flat angles C4'-P-C4' energy: -192.967 flat angles P-C4'-P energy: -132.868 tors. eta vs tors. theta energy: -236.495 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2902.638250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2902.638250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.238250 (E_RNA) where: Base-Base interactions energy: -1940.404 where: short stacking energy: -789.823 Base-Backbone interact. energy: -1.780 local terms energy: -784.053848 where: bonds (distance) C4'-P energy: -138.772 bonds (distance) P-C4' energy: -144.467 flat angles C4'-P-C4' energy: -170.592 flat angles P-C4'-P energy: -110.653 tors. eta vs tors. theta energy: -219.569 Dist. restrs. and SS energy: -176.400 (S_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: 384 Temperature: 1.100000 Total energy: -2802.005764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.005764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.005764 (E_RNA) where: Base-Base interactions energy: -1831.460 where: short stacking energy: -776.779 Base-Backbone interact. energy: 0.071 local terms energy: -808.616651 where: bonds (distance) C4'-P energy: -140.465 bonds (distance) P-C4' energy: -140.636 flat angles C4'-P-C4' energy: -188.781 flat angles P-C4'-P energy: -118.973 tors. eta vs tors. theta energy: -219.761 Dist. restrs. and SS energy: -162.000 (S_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: 384 Temperature: 1.150000 Total energy: -2699.619028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.619028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.019028 (E_RNA) where: Base-Base interactions energy: -1739.440 where: short stacking energy: -714.884 Base-Backbone interact. energy: -6.758 local terms energy: -778.820747 where: bonds (distance) C4'-P energy: -150.775 bonds (distance) P-C4' energy: -141.596 flat angles C4'-P-C4' energy: -164.400 flat angles P-C4'-P energy: -117.586 tors. eta vs tors. theta energy: -204.463 Dist. restrs. and SS energy: -174.600 (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: 384 Temperature: 1.200000 Total energy: -2373.141902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.141902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.941902 (E_RNA) where: Base-Base interactions energy: -1480.850 where: short stacking energy: -645.042 Base-Backbone interact. energy: -4.547 local terms energy: -700.544160 where: bonds (distance) C4'-P energy: -129.731 bonds (distance) P-C4' energy: -143.751 flat angles C4'-P-C4' energy: -162.238 flat angles P-C4'-P energy: -98.382 tors. eta vs tors. theta energy: -166.442 Dist. restrs. and SS energy: -187.200 (S_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: -2121.555246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.555246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.755246 (E_RNA) where: Base-Base interactions energy: -1308.495 where: short stacking energy: -548.906 Base-Backbone interact. energy: -1.774 local terms energy: -629.486927 where: bonds (distance) C4'-P energy: -107.210 bonds (distance) P-C4' energy: -143.731 flat angles C4'-P-C4' energy: -149.842 flat angles P-C4'-P energy: -103.012 tors. eta vs tors. theta energy: -125.692 Dist. restrs. and SS energy: -181.800 (S_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: 384 Temperature: 1.300000 Total energy: -1935.666702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.666702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.866702 (E_RNA) where: Base-Base interactions energy: -1153.396 where: short stacking energy: -506.767 Base-Backbone interact. energy: -0.286 local terms energy: -600.184540 where: bonds (distance) C4'-P energy: -147.230 bonds (distance) P-C4' energy: -122.851 flat angles C4'-P-C4' energy: -117.730 flat angles P-C4'-P energy: -107.977 tors. eta vs tors. theta energy: -104.396 Dist. restrs. and SS energy: -181.800 (S_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: 384 Temperature: 1.350000 Total energy: -1497.115941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.115941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1311.715941 (E_RNA) where: Base-Base interactions energy: -854.491 where: short stacking energy: -374.137 Base-Backbone interact. energy: -2.438 local terms energy: -454.786525 where: bonds (distance) C4'-P energy: -97.537 bonds (distance) P-C4' energy: -147.850 flat angles C4'-P-C4' energy: -105.852 flat angles P-C4'-P energy: -65.810 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -3330.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.011444 (E_RNA) where: Base-Base interactions energy: -2232.490 where: short stacking energy: -938.391 Base-Backbone interact. energy: -2.192 local terms energy: -908.329551 where: bonds (distance) C4'-P energy: -162.773 bonds (distance) P-C4' energy: -158.975 flat angles C4'-P-C4' energy: -186.327 flat angles P-C4'-P energy: -125.336 tors. eta vs tors. theta energy: -274.918 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3176.074429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.074429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2997.874429 (E_RNA) where: Base-Base interactions energy: -2123.498 where: short stacking energy: -866.506 Base-Backbone interact. energy: -4.011 local terms energy: -870.365880 where: bonds (distance) C4'-P energy: -158.329 bonds (distance) P-C4' energy: -170.232 flat angles C4'-P-C4' energy: -178.661 flat angles P-C4'-P energy: -117.721 tors. eta vs tors. theta energy: -245.423 Dist. restrs. and SS energy: -178.200 (S_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: 385 Temperature: 1.000000 Total energy: -3154.187962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.187962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.187962 (E_RNA) where: Base-Base interactions energy: -2110.124 where: short stacking energy: -883.863 Base-Backbone interact. energy: -0.169 local terms energy: -872.894619 where: bonds (distance) C4'-P energy: -162.929 bonds (distance) P-C4' energy: -153.693 flat angles C4'-P-C4' energy: -180.981 flat angles P-C4'-P energy: -118.122 tors. eta vs tors. theta energy: -257.170 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2915.771906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.771906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.771906 (E_RNA) where: Base-Base interactions energy: -1923.752 where: short stacking energy: -796.455 Base-Backbone interact. energy: 1.405 local terms energy: -822.424849 where: bonds (distance) C4'-P energy: -150.313 bonds (distance) P-C4' energy: -162.571 flat angles C4'-P-C4' energy: -173.157 flat angles P-C4'-P energy: -124.807 tors. eta vs tors. theta energy: -211.577 Dist. restrs. and SS energy: -171.000 (S_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: 385 Temperature: 1.100000 Total energy: -2790.281846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.281846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.481846 (E_RNA) where: Base-Base interactions energy: -1842.962 where: short stacking energy: -797.112 Base-Backbone interact. energy: -2.450 local terms energy: -781.069457 where: bonds (distance) C4'-P energy: -151.925 bonds (distance) P-C4' energy: -139.866 flat angles C4'-P-C4' energy: -170.076 flat angles P-C4'-P energy: -111.128 tors. eta vs tors. theta energy: -208.074 Dist. restrs. and SS energy: -163.800 (S_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: -2713.668139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.668139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.468139 (E_RNA) where: Base-Base interactions energy: -1782.581 where: short stacking energy: -751.556 Base-Backbone interact. energy: 0.098 local terms energy: -761.985616 where: bonds (distance) C4'-P energy: -144.012 bonds (distance) P-C4' energy: -128.353 flat angles C4'-P-C4' energy: -161.443 flat angles P-C4'-P energy: -120.162 tors. eta vs tors. theta energy: -208.016 Dist. restrs. and SS energy: -169.200 (S_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: 385 Temperature: 1.200000 Total energy: -2355.084640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.084640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.484640 (E_RNA) where: Base-Base interactions energy: -1473.144 where: short stacking energy: -612.142 Base-Backbone interact. energy: -7.737 local terms energy: -690.603666 where: bonds (distance) C4'-P energy: -144.638 bonds (distance) P-C4' energy: -123.184 flat angles C4'-P-C4' energy: -168.694 flat angles P-C4'-P energy: -109.756 tors. eta vs tors. theta energy: -144.332 Dist. restrs. and SS energy: -183.600 (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: 385 Temperature: 1.250000 Total energy: -2074.960420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.960420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.360420 (E_RNA) where: Base-Base interactions energy: -1260.768 where: short stacking energy: -572.139 Base-Backbone interact. energy: -4.205 local terms energy: -626.386969 where: bonds (distance) C4'-P energy: -122.366 bonds (distance) P-C4' energy: -139.888 flat angles C4'-P-C4' energy: -141.546 flat angles P-C4'-P energy: -94.880 tors. eta vs tors. theta energy: -127.706 Dist. restrs. and SS energy: -183.600 (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: 385 Temperature: 1.300000 Total energy: -1915.004375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.004375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.604375 (E_RNA) where: Base-Base interactions energy: -1139.189 where: short stacking energy: -522.666 Base-Backbone interact. energy: -1.840 local terms energy: -588.575248 where: bonds (distance) C4'-P energy: -124.915 bonds (distance) P-C4' energy: -144.180 flat angles C4'-P-C4' energy: -138.151 flat angles P-C4'-P energy: -73.006 tors. eta vs tors. theta energy: -108.323 Dist. restrs. and SS energy: -185.400 (S_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: 385 Temperature: 1.350000 Total energy: -1523.213678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.213678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1345.013678 (E_RNA) where: Base-Base interactions energy: -821.551 where: short stacking energy: -385.210 Base-Backbone interact. energy: 0.035 local terms energy: -523.498051 where: bonds (distance) C4'-P energy: -119.566 bonds (distance) P-C4' energy: -136.818 flat angles C4'-P-C4' energy: -145.601 flat angles P-C4'-P energy: -66.766 tors. eta vs tors. theta energy: -54.747 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -3312.355733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3312.355733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.755733 (E_RNA) where: Base-Base interactions energy: -2227.365 where: short stacking energy: -910.561 Base-Backbone interact. energy: 0.217 local terms energy: -901.607712 where: bonds (distance) C4'-P energy: -166.917 bonds (distance) P-C4' energy: -153.297 flat angles C4'-P-C4' energy: -196.987 flat angles P-C4'-P energy: -122.763 tors. eta vs tors. theta energy: -261.644 Dist. restrs. and SS energy: -183.600 (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: 386 Temperature: 0.950000 Total energy: -3216.508934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3216.508934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3041.908934 (E_RNA) where: Base-Base interactions energy: -2167.067 where: short stacking energy: -901.812 Base-Backbone interact. energy: -3.199 local terms energy: -871.643354 where: bonds (distance) C4'-P energy: -149.957 bonds (distance) P-C4' energy: -158.616 flat angles C4'-P-C4' energy: -195.726 flat angles P-C4'-P energy: -123.744 tors. eta vs tors. theta energy: -243.601 Dist. restrs. and SS energy: -174.600 (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: 386 Temperature: 1.000000 Total energy: -3150.907739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3150.907739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.907739 (E_RNA) where: Base-Base interactions energy: -2102.728 where: short stacking energy: -857.903 Base-Backbone interact. energy: -3.042 local terms energy: -874.137474 where: bonds (distance) C4'-P energy: -177.110 bonds (distance) P-C4' energy: -159.171 flat angles C4'-P-C4' energy: -182.619 flat angles P-C4'-P energy: -103.849 tors. eta vs tors. theta energy: -251.389 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2921.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.204040 (E_RNA) where: Base-Base interactions energy: -1931.877 where: short stacking energy: -815.556 Base-Backbone interact. energy: -1.837 local terms energy: -813.490195 where: bonds (distance) C4'-P energy: -155.753 bonds (distance) P-C4' energy: -138.804 flat angles C4'-P-C4' energy: -177.404 flat angles P-C4'-P energy: -112.431 tors. eta vs tors. theta energy: -229.098 Dist. restrs. and SS energy: -174.600 (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: 386 Temperature: 1.100000 Total energy: -2772.388617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.388617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.788617 (E_RNA) where: Base-Base interactions energy: -1817.229 where: short stacking energy: -772.773 Base-Backbone interact. energy: -0.904 local terms energy: -788.656350 where: bonds (distance) C4'-P energy: -133.586 bonds (distance) P-C4' energy: -148.793 flat angles C4'-P-C4' energy: -179.999 flat angles P-C4'-P energy: -118.090 tors. eta vs tors. theta energy: -208.187 Dist. restrs. and SS energy: -165.600 (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: 386 Temperature: 1.150000 Total energy: -2662.358597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.358597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.958597 (E_RNA) where: Base-Base interactions energy: -1732.862 where: short stacking energy: -755.757 Base-Backbone interact. energy: -3.159 local terms energy: -749.937739 where: bonds (distance) C4'-P energy: -143.176 bonds (distance) P-C4' energy: -142.352 flat angles C4'-P-C4' energy: -168.973 flat angles P-C4'-P energy: -89.928 tors. eta vs tors. theta energy: -205.509 Dist. restrs. and SS energy: -176.400 (S_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: 386 Temperature: 1.200000 Total energy: -2372.189814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.189814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.789814 (E_RNA) where: Base-Base interactions energy: -1491.659 where: short stacking energy: -635.980 Base-Backbone interact. energy: -5.154 local terms energy: -689.977357 where: bonds (distance) C4'-P energy: -135.421 bonds (distance) P-C4' energy: -141.714 flat angles C4'-P-C4' energy: -170.604 flat angles P-C4'-P energy: -86.856 tors. eta vs tors. theta energy: -155.382 Dist. restrs. and SS energy: -185.400 (S_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: 386 Temperature: 1.250000 Total energy: -2090.394520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.394520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.794520 (E_RNA) where: Base-Base interactions energy: -1218.830 where: short stacking energy: -549.275 Base-Backbone interact. energy: -0.865 local terms energy: -687.099218 where: bonds (distance) C4'-P energy: -138.282 bonds (distance) P-C4' energy: -163.674 flat angles C4'-P-C4' energy: -166.585 flat angles P-C4'-P energy: -94.372 tors. eta vs tors. theta energy: -124.187 Dist. restrs. and SS energy: -183.600 (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: 386 Temperature: 1.300000 Total energy: -1973.424913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.424913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.624913 (E_RNA) where: Base-Base interactions energy: -1173.735 where: short stacking energy: -499.217 Base-Backbone interact. energy: 0.818 local terms energy: -618.708064 where: bonds (distance) C4'-P energy: -136.564 bonds (distance) P-C4' energy: -131.789 flat angles C4'-P-C4' energy: -145.656 flat angles P-C4'-P energy: -97.034 tors. eta vs tors. theta energy: -107.665 Dist. restrs. and SS energy: -181.800 (S_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: 386 Temperature: 1.350000 Total energy: -1513.964649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.964649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1332.164649 (E_RNA) where: Base-Base interactions energy: -830.803 where: short stacking energy: -378.525 Base-Backbone interact. energy: 4.150 local terms energy: -505.511849 where: bonds (distance) C4'-P energy: -113.380 bonds (distance) P-C4' energy: -157.376 flat angles C4'-P-C4' energy: -110.624 flat angles P-C4'-P energy: -77.684 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -3351.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.932617 (E_RNA) where: Base-Base interactions energy: -2219.424 where: short stacking energy: -939.908 Base-Backbone interact. energy: -2.254 local terms energy: -944.255064 where: bonds (distance) C4'-P energy: -176.427 bonds (distance) P-C4' energy: -170.902 flat angles C4'-P-C4' energy: -196.495 flat angles P-C4'-P energy: -135.532 tors. eta vs tors. theta energy: -264.899 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -3211.800066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3211.800066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.600066 (E_RNA) where: Base-Base interactions energy: -2117.512 where: short stacking energy: -910.648 Base-Backbone interact. energy: -4.156 local terms energy: -911.932069 where: bonds (distance) C4'-P energy: -159.577 bonds (distance) P-C4' energy: -176.286 flat angles C4'-P-C4' energy: -196.646 flat angles P-C4'-P energy: -129.233 tors. eta vs tors. theta energy: -250.189 Dist. restrs. and SS energy: -178.200 (S_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: 387 Temperature: 1.000000 Total energy: -3154.457150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.457150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.657150 (E_RNA) where: Base-Base interactions energy: -2101.810 where: short stacking energy: -875.735 Base-Backbone interact. energy: -1.955 local terms energy: -877.892091 where: bonds (distance) C4'-P energy: -149.687 bonds (distance) P-C4' energy: -148.875 flat angles C4'-P-C4' energy: -198.202 flat angles P-C4'-P energy: -121.036 tors. eta vs tors. theta energy: -260.092 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2963.078872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.078872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.878872 (E_RNA) where: Base-Base interactions energy: -1940.568 where: short stacking energy: -834.871 Base-Backbone interact. energy: 1.832 local terms energy: -846.143175 where: bonds (distance) C4'-P energy: -151.479 bonds (distance) P-C4' energy: -159.435 flat angles C4'-P-C4' energy: -182.240 flat angles P-C4'-P energy: -117.961 tors. eta vs tors. theta energy: -235.028 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2759.632153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.632153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.832153 (E_RNA) where: Base-Base interactions energy: -1852.164 where: short stacking energy: -789.279 Base-Backbone interact. energy: 4.237 local terms energy: -747.905238 where: bonds (distance) C4'-P energy: -103.673 bonds (distance) P-C4' energy: -153.400 flat angles C4'-P-C4' energy: -159.792 flat angles P-C4'-P energy: -119.483 tors. eta vs tors. theta energy: -211.556 Dist. restrs. and SS energy: -163.800 (S_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: 387 Temperature: 1.150000 Total energy: -2755.842532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.842532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.842532 (E_RNA) where: Base-Base interactions energy: -1801.406 where: short stacking energy: -752.879 Base-Backbone interact. energy: -2.489 local terms energy: -771.947989 where: bonds (distance) C4'-P energy: -139.491 bonds (distance) P-C4' energy: -138.928 flat angles C4'-P-C4' energy: -172.962 flat angles P-C4'-P energy: -110.195 tors. eta vs tors. theta energy: -210.372 Dist. restrs. and SS energy: -180.000 (S_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: 387 Temperature: 1.200000 Total energy: -2357.015226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.015226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.415226 (E_RNA) where: Base-Base interactions energy: -1484.822 where: short stacking energy: -623.851 Base-Backbone interact. energy: -0.649 local terms energy: -687.943370 where: bonds (distance) C4'-P energy: -146.582 bonds (distance) P-C4' energy: -127.978 flat angles C4'-P-C4' energy: -153.272 flat angles P-C4'-P energy: -100.699 tors. eta vs tors. theta energy: -159.412 Dist. restrs. and SS energy: -183.600 (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: -2056.606683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.606683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.206683 (E_RNA) where: Base-Base interactions energy: -1233.424 where: short stacking energy: -528.779 Base-Backbone interact. energy: -0.020 local terms energy: -637.762782 where: bonds (distance) C4'-P energy: -135.340 bonds (distance) P-C4' energy: -136.456 flat angles C4'-P-C4' energy: -158.111 flat angles P-C4'-P energy: -84.877 tors. eta vs tors. theta energy: -122.979 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1969.111139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.111139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.111139 (E_RNA) where: Base-Base interactions energy: -1193.856 where: short stacking energy: -521.753 Base-Backbone interact. energy: 0.778 local terms energy: -596.033567 where: bonds (distance) C4'-P energy: -122.195 bonds (distance) P-C4' energy: -160.408 flat angles C4'-P-C4' energy: -140.769 flat angles P-C4'-P energy: -71.472 tors. eta vs tors. theta energy: -101.189 Dist. restrs. and SS energy: -180.000 (S_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: 387 Temperature: 1.350000 Total energy: -1474.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1289.036290 (E_RNA) where: Base-Base interactions energy: -788.762 where: short stacking energy: -347.650 Base-Backbone interact. energy: 0.176 local terms energy: -500.449615 where: bonds (distance) C4'-P energy: -134.420 bonds (distance) P-C4' energy: -149.237 flat angles C4'-P-C4' energy: -107.823 flat angles P-C4'-P energy: -81.153 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -3361.596431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3361.596431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.396431 (E_RNA) where: Base-Base interactions energy: -2242.727 where: short stacking energy: -915.300 Base-Backbone interact. energy: -3.043 local terms energy: -928.627032 where: bonds (distance) C4'-P energy: -168.378 bonds (distance) P-C4' energy: -178.541 flat angles C4'-P-C4' energy: -193.767 flat angles P-C4'-P energy: -131.061 tors. eta vs tors. theta energy: -256.880 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -3202.094014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.094014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.094014 (E_RNA) where: Base-Base interactions energy: -2140.015 where: short stacking energy: -912.925 Base-Backbone interact. energy: 0.224 local terms energy: -882.302332 where: bonds (distance) C4'-P energy: -160.187 bonds (distance) P-C4' energy: -152.527 flat angles C4'-P-C4' energy: -189.518 flat angles P-C4'-P energy: -134.155 tors. eta vs tors. theta energy: -245.915 Dist. restrs. and SS energy: -180.000 (S_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: -3117.788254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.788254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.788254 (E_RNA) where: Base-Base interactions energy: -2103.025 where: short stacking energy: -859.576 Base-Backbone interact. energy: 4.375 local terms energy: -848.137372 where: bonds (distance) C4'-P energy: -136.720 bonds (distance) P-C4' energy: -156.493 flat angles C4'-P-C4' energy: -186.733 flat angles P-C4'-P energy: -137.064 tors. eta vs tors. theta energy: -231.127 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2984.297150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.297150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.097150 (E_RNA) where: Base-Base interactions energy: -1986.134 where: short stacking energy: -828.023 Base-Backbone interact. energy: -0.421 local terms energy: -819.541338 where: bonds (distance) C4'-P energy: -151.643 bonds (distance) P-C4' energy: -140.658 flat angles C4'-P-C4' energy: -177.816 flat angles P-C4'-P energy: -108.815 tors. eta vs tors. theta energy: -240.610 Dist. restrs. and SS energy: -178.200 (S_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: 388 Temperature: 1.100000 Total energy: -2745.696836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.696836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.896836 (E_RNA) where: Base-Base interactions energy: -1791.326 where: short stacking energy: -763.390 Base-Backbone interact. energy: -4.429 local terms energy: -777.141516 where: bonds (distance) C4'-P energy: -148.433 bonds (distance) P-C4' energy: -137.831 flat angles C4'-P-C4' energy: -179.012 flat angles P-C4'-P energy: -103.196 tors. eta vs tors. theta energy: -208.669 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2688.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.108136 (E_RNA) where: Base-Base interactions energy: -1778.403 where: short stacking energy: -741.193 Base-Backbone interact. energy: -3.191 local terms energy: -743.514143 where: bonds (distance) C4'-P energy: -116.336 bonds (distance) P-C4' energy: -151.806 flat angles C4'-P-C4' energy: -152.970 flat angles P-C4'-P energy: -115.395 tors. eta vs tors. theta energy: -207.007 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2462.811406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.811406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.411406 (E_RNA) where: Base-Base interactions energy: -1582.828 where: short stacking energy: -693.596 Base-Backbone interact. energy: 0.207 local terms energy: -703.790727 where: bonds (distance) C4'-P energy: -136.396 bonds (distance) P-C4' energy: -140.219 flat angles C4'-P-C4' energy: -159.415 flat angles P-C4'-P energy: -97.790 tors. eta vs tors. theta energy: -169.971 Dist. restrs. and SS energy: -176.400 (S_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: 388 Temperature: 1.250000 Total energy: -2092.861673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.861673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.261673 (E_RNA) where: Base-Base interactions energy: -1261.709 where: short stacking energy: -553.408 Base-Backbone interact. energy: -5.537 local terms energy: -642.016189 where: bonds (distance) C4'-P energy: -151.488 bonds (distance) P-C4' energy: -148.125 flat angles C4'-P-C4' energy: -129.552 flat angles P-C4'-P energy: -90.522 tors. eta vs tors. theta energy: -122.329 Dist. restrs. and SS energy: -183.600 (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: 388 Temperature: 1.300000 Total energy: -1981.745637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.745637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.945637 (E_RNA) where: Base-Base interactions energy: -1207.329 where: short stacking energy: -533.684 Base-Backbone interact. energy: 8.565 local terms energy: -601.181633 where: bonds (distance) C4'-P energy: -127.686 bonds (distance) P-C4' energy: -126.163 flat angles C4'-P-C4' energy: -144.510 flat angles P-C4'-P energy: -96.676 tors. eta vs tors. theta energy: -106.147 Dist. restrs. and SS energy: -181.800 (S_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: 388 Temperature: 1.350000 Total energy: -1564.577619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.577619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1377.377619 (E_RNA) where: Base-Base interactions energy: -875.723 where: short stacking energy: -409.622 Base-Backbone interact. energy: -0.554 local terms energy: -501.100941 where: bonds (distance) C4'-P energy: -115.304 bonds (distance) P-C4' energy: -124.738 flat angles C4'-P-C4' energy: -119.661 flat angles P-C4'-P energy: -94.551 tors. eta vs tors. theta energy: -46.846 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -3351.385270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.385270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.185270 (E_RNA) where: Base-Base interactions energy: -2261.299 where: short stacking energy: -944.624 Base-Backbone interact. energy: -5.531 local terms energy: -897.355316 where: bonds (distance) C4'-P energy: -152.197 bonds (distance) P-C4' energy: -156.495 flat angles C4'-P-C4' energy: -189.706 flat angles P-C4'-P energy: -129.746 tors. eta vs tors. theta energy: -269.212 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -3225.403069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3225.403069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3049.003069 (E_RNA) where: Base-Base interactions energy: -2149.388 where: short stacking energy: -894.384 Base-Backbone interact. energy: -2.550 local terms energy: -897.065055 where: bonds (distance) C4'-P energy: -157.335 bonds (distance) P-C4' energy: -157.329 flat angles C4'-P-C4' energy: -198.096 flat angles P-C4'-P energy: -132.017 tors. eta vs tors. theta energy: -252.288 Dist. restrs. and SS energy: -176.400 (S_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: 389 Temperature: 1.000000 Total energy: -3085.388765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.388765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.788765 (E_RNA) where: Base-Base interactions energy: -2071.632 where: short stacking energy: -863.314 Base-Backbone interact. energy: -2.316 local terms energy: -836.840435 where: bonds (distance) C4'-P energy: -138.029 bonds (distance) P-C4' energy: -151.816 flat angles C4'-P-C4' energy: -180.480 flat angles P-C4'-P energy: -120.279 tors. eta vs tors. theta energy: -246.238 Dist. restrs. and SS energy: -174.600 (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: 389 Temperature: 1.050000 Total energy: -2994.979743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.979743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.379743 (E_RNA) where: Base-Base interactions energy: -1989.677 where: short stacking energy: -841.241 Base-Backbone interact. energy: -3.248 local terms energy: -827.455321 where: bonds (distance) C4'-P energy: -148.429 bonds (distance) P-C4' energy: -147.163 flat angles C4'-P-C4' energy: -177.672 flat angles P-C4'-P energy: -122.098 tors. eta vs tors. theta energy: -232.093 Dist. restrs. and SS energy: -174.600 (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: 389 Temperature: 1.100000 Total energy: -2764.439734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.439734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.439734 (E_RNA) where: Base-Base interactions energy: -1799.965 where: short stacking energy: -780.018 Base-Backbone interact. energy: -5.427 local terms energy: -779.048003 where: bonds (distance) C4'-P energy: -148.493 bonds (distance) P-C4' energy: -132.554 flat angles C4'-P-C4' energy: -170.160 flat angles P-C4'-P energy: -114.811 tors. eta vs tors. theta energy: -213.029 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2649.282567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.282567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.682567 (E_RNA) where: Base-Base interactions energy: -1737.840 where: short stacking energy: -728.384 Base-Backbone interact. energy: -3.924 local terms energy: -741.917703 where: bonds (distance) C4'-P energy: -131.707 bonds (distance) P-C4' energy: -139.247 flat angles C4'-P-C4' energy: -174.940 flat angles P-C4'-P energy: -106.365 tors. eta vs tors. theta energy: -189.659 Dist. restrs. and SS energy: -165.600 (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: 389 Temperature: 1.200000 Total energy: -2475.748085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.748085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.148085 (E_RNA) where: Base-Base interactions energy: -1578.658 where: short stacking energy: -676.685 Base-Backbone interact. energy: -3.835 local terms energy: -709.655102 where: bonds (distance) C4'-P energy: -124.626 bonds (distance) P-C4' energy: -136.402 flat angles C4'-P-C4' energy: -166.155 flat angles P-C4'-P energy: -107.989 tors. eta vs tors. theta energy: -174.484 Dist. restrs. and SS energy: -183.600 (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: 389 Temperature: 1.250000 Total energy: -2079.810707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.810707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.610707 (E_RNA) where: Base-Base interactions energy: -1258.269 where: short stacking energy: -566.440 Base-Backbone interact. energy: 0.579 local terms energy: -634.920493 where: bonds (distance) C4'-P energy: -134.835 bonds (distance) P-C4' energy: -131.123 flat angles C4'-P-C4' energy: -141.645 flat angles P-C4'-P energy: -104.612 tors. eta vs tors. theta energy: -122.706 Dist. restrs. and SS energy: -187.200 (S_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: 389 Temperature: 1.300000 Total energy: -2023.726838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.726838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.526838 (E_RNA) where: Base-Base interactions energy: -1242.741 where: short stacking energy: -546.588 Base-Backbone interact. energy: -8.798 local terms energy: -593.987851 where: bonds (distance) C4'-P energy: -115.781 bonds (distance) P-C4' energy: -143.343 flat angles C4'-P-C4' energy: -144.980 flat angles P-C4'-P energy: -77.103 tors. eta vs tors. theta energy: -112.780 Dist. restrs. and SS energy: -178.200 (S_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: 389 Temperature: 1.350000 Total energy: -1604.744085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.744085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.744085 (E_RNA) where: Base-Base interactions energy: -872.042 where: short stacking energy: -416.139 Base-Backbone interact. energy: 3.475 local terms energy: -556.177359 where: bonds (distance) C4'-P energy: -121.228 bonds (distance) P-C4' energy: -158.471 flat angles C4'-P-C4' energy: -127.319 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -58.586 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -3363.108825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3363.108825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.908825 (E_RNA) where: Base-Base interactions energy: -2251.854 where: short stacking energy: -922.590 Base-Backbone interact. energy: -2.936 local terms energy: -921.118642 where: bonds (distance) C4'-P energy: -157.655 bonds (distance) P-C4' energy: -176.850 flat angles C4'-P-C4' energy: -182.431 flat angles P-C4'-P energy: -135.814 tors. eta vs tors. theta energy: -268.368 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -3214.193303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3214.193303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.793303 (E_RNA) where: Base-Base interactions energy: -2159.421 where: short stacking energy: -876.954 Base-Backbone interact. energy: 2.862 local terms energy: -881.234970 where: bonds (distance) C4'-P energy: -144.210 bonds (distance) P-C4' energy: -167.453 flat angles C4'-P-C4' energy: -194.792 flat angles P-C4'-P energy: -130.744 tors. eta vs tors. theta energy: -244.035 Dist. restrs. and SS energy: -176.400 (S_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: 390 Temperature: 1.000000 Total energy: -3071.729120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3071.729120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.129120 (E_RNA) where: Base-Base interactions energy: -2036.241 where: short stacking energy: -853.446 Base-Backbone interact. energy: -5.512 local terms energy: -855.376213 where: bonds (distance) C4'-P energy: -147.400 bonds (distance) P-C4' energy: -170.376 flat angles C4'-P-C4' energy: -184.433 flat angles P-C4'-P energy: -117.050 tors. eta vs tors. theta energy: -236.117 Dist. restrs. and SS energy: -174.600 (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: 390 Temperature: 1.050000 Total energy: -3000.713191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.713191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2829.713191 (E_RNA) where: Base-Base interactions energy: -1986.837 where: short stacking energy: -817.578 Base-Backbone interact. energy: -2.361 local terms energy: -840.514843 where: bonds (distance) C4'-P energy: -158.902 bonds (distance) P-C4' energy: -151.437 flat angles C4'-P-C4' energy: -180.825 flat angles P-C4'-P energy: -118.250 tors. eta vs tors. theta energy: -231.100 Dist. restrs. and SS energy: -171.000 (S_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: 390 Temperature: 1.100000 Total energy: -2752.397447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.397447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.997447 (E_RNA) where: Base-Base interactions energy: -1792.146 where: short stacking energy: -750.141 Base-Backbone interact. energy: -2.704 local terms energy: -781.147045 where: bonds (distance) C4'-P energy: -157.614 bonds (distance) P-C4' energy: -141.502 flat angles C4'-P-C4' energy: -166.805 flat angles P-C4'-P energy: -95.343 tors. eta vs tors. theta energy: -219.883 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2693.764787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.764787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.964787 (E_RNA) where: Base-Base interactions energy: -1779.742 where: short stacking energy: -710.675 Base-Backbone interact. energy: -1.065 local terms energy: -749.157948 where: bonds (distance) C4'-P energy: -126.834 bonds (distance) P-C4' energy: -140.578 flat angles C4'-P-C4' energy: -168.476 flat angles P-C4'-P energy: -116.296 tors. eta vs tors. theta energy: -196.974 Dist. restrs. and SS energy: -163.800 (S_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: 390 Temperature: 1.200000 Total energy: -2413.311922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.311922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.711922 (E_RNA) where: Base-Base interactions energy: -1561.936 where: short stacking energy: -672.665 Base-Backbone interact. energy: -3.400 local terms energy: -664.376276 where: bonds (distance) C4'-P energy: -122.642 bonds (distance) P-C4' energy: -118.387 flat angles C4'-P-C4' energy: -163.387 flat angles P-C4'-P energy: -106.993 tors. eta vs tors. theta energy: -152.968 Dist. restrs. and SS energy: -183.600 (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: 390 Temperature: 1.250000 Total energy: -2055.786877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.786877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.386877 (E_RNA) where: Base-Base interactions energy: -1251.645 where: short stacking energy: -584.663 Base-Backbone interact. energy: -3.046 local terms energy: -615.696102 where: bonds (distance) C4'-P energy: -130.511 bonds (distance) P-C4' energy: -131.827 flat angles C4'-P-C4' energy: -135.335 flat angles P-C4'-P energy: -91.932 tors. eta vs tors. theta energy: -126.091 Dist. restrs. and SS energy: -185.400 (S_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: 390 Temperature: 1.300000 Total energy: -1997.605492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.605492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.205492 (E_RNA) where: Base-Base interactions energy: -1241.433 where: short stacking energy: -533.031 Base-Backbone interact. energy: 1.013 local terms energy: -571.785995 where: bonds (distance) C4'-P energy: -123.236 bonds (distance) P-C4' energy: -135.336 flat angles C4'-P-C4' energy: -125.814 flat angles P-C4'-P energy: -84.869 tors. eta vs tors. theta energy: -102.531 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1633.719856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.719856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.119856 (E_RNA) where: Base-Base interactions energy: -919.255 where: short stacking energy: -432.452 Base-Backbone interact. energy: 1.172 local terms energy: -532.036951 where: bonds (distance) C4'-P energy: -132.770 bonds (distance) P-C4' energy: -139.362 flat angles C4'-P-C4' energy: -131.336 flat angles P-C4'-P energy: -71.436 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: -183.600 (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: 391 Temperature: 0.900000 Total energy: -3370.862814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3370.862814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3185.462814 (E_RNA) where: Base-Base interactions energy: -2246.823 where: short stacking energy: -927.341 Base-Backbone interact. energy: -2.237 local terms energy: -936.402870 where: bonds (distance) C4'-P energy: -160.189 bonds (distance) P-C4' energy: -169.424 flat angles C4'-P-C4' energy: -198.869 flat angles P-C4'-P energy: -137.918 tors. eta vs tors. theta energy: -270.003 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -3214.089044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3214.089044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3037.689044 (E_RNA) where: Base-Base interactions energy: -2142.338 where: short stacking energy: -923.498 Base-Backbone interact. energy: -2.772 local terms energy: -892.578376 where: bonds (distance) C4'-P energy: -132.506 bonds (distance) P-C4' energy: -161.222 flat angles C4'-P-C4' energy: -204.915 flat angles P-C4'-P energy: -128.931 tors. eta vs tors. theta energy: -265.005 Dist. restrs. and SS energy: -176.400 (S_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: -3069.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.094066 (E_RNA) where: Base-Base interactions energy: -2037.792 where: short stacking energy: -860.696 Base-Backbone interact. energy: -0.784 local terms energy: -858.517946 where: bonds (distance) C4'-P energy: -148.339 bonds (distance) P-C4' energy: -165.377 flat angles C4'-P-C4' energy: -179.424 flat angles P-C4'-P energy: -129.103 tors. eta vs tors. theta energy: -236.275 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2957.751760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2957.751760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2777.751760 (E_RNA) where: Base-Base interactions energy: -1964.110 where: short stacking energy: -824.120 Base-Backbone interact. energy: 4.918 local terms energy: -818.560492 where: bonds (distance) C4'-P energy: -147.077 bonds (distance) P-C4' energy: -140.368 flat angles C4'-P-C4' energy: -191.562 flat angles P-C4'-P energy: -107.329 tors. eta vs tors. theta energy: -232.225 Dist. restrs. and SS energy: -180.000 (S_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: 391 Temperature: 1.100000 Total energy: -2814.022774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.022774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.422774 (E_RNA) where: Base-Base interactions energy: -1834.396 where: short stacking energy: -785.286 Base-Backbone interact. energy: -4.446 local terms energy: -800.580484 where: bonds (distance) C4'-P energy: -148.429 bonds (distance) P-C4' energy: -145.877 flat angles C4'-P-C4' energy: -173.352 flat angles P-C4'-P energy: -104.719 tors. eta vs tors. theta energy: -228.203 Dist. restrs. and SS energy: -174.600 (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: 391 Temperature: 1.150000 Total energy: -2656.793938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.793938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.793938 (E_RNA) where: Base-Base interactions energy: -1742.511 where: short stacking energy: -753.948 Base-Backbone interact. energy: -1.172 local terms energy: -751.111228 where: bonds (distance) C4'-P energy: -121.379 bonds (distance) P-C4' energy: -131.118 flat angles C4'-P-C4' energy: -168.435 flat angles P-C4'-P energy: -107.854 tors. eta vs tors. theta energy: -222.325 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2376.663176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.663176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.663176 (E_RNA) where: Base-Base interactions energy: -1505.392 where: short stacking energy: -641.147 Base-Backbone interact. energy: 0.067 local terms energy: -691.337796 where: bonds (distance) C4'-P energy: -134.978 bonds (distance) P-C4' energy: -152.283 flat angles C4'-P-C4' energy: -155.089 flat angles P-C4'-P energy: -86.782 tors. eta vs tors. theta energy: -162.206 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2105.720988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.720988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.120988 (E_RNA) where: Base-Base interactions energy: -1283.327 where: short stacking energy: -559.377 Base-Backbone interact. energy: -3.675 local terms energy: -635.119405 where: bonds (distance) C4'-P energy: -141.240 bonds (distance) P-C4' energy: -135.881 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -91.351 tors. eta vs tors. theta energy: -111.944 Dist. restrs. and SS energy: -183.600 (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: 391 Temperature: 1.300000 Total energy: -1954.344883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.344883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.144883 (E_RNA) where: Base-Base interactions energy: -1158.794 where: short stacking energy: -468.503 Base-Backbone interact. energy: -0.610 local terms energy: -607.741471 where: bonds (distance) C4'-P energy: -138.177 bonds (distance) P-C4' energy: -147.518 flat angles C4'-P-C4' energy: -147.248 flat angles P-C4'-P energy: -81.178 tors. eta vs tors. theta energy: -93.619 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1759.099461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.099461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.299461 (E_RNA) where: Base-Base interactions energy: -1045.522 where: short stacking energy: -438.500 Base-Backbone interact. energy: -1.155 local terms energy: -530.622580 where: bonds (distance) C4'-P energy: -122.797 bonds (distance) P-C4' energy: -128.872 flat angles C4'-P-C4' energy: -135.258 flat angles P-C4'-P energy: -72.550 tors. eta vs tors. theta energy: -71.146 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -3347.846595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.846595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.446595 (E_RNA) where: Base-Base interactions energy: -2217.150 where: short stacking energy: -928.243 Base-Backbone interact. energy: -1.815 local terms energy: -943.481680 where: bonds (distance) C4'-P energy: -173.782 bonds (distance) P-C4' energy: -177.501 flat angles C4'-P-C4' energy: -187.050 flat angles P-C4'-P energy: -133.040 tors. eta vs tors. theta energy: -272.108 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -3204.156399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.156399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.356399 (E_RNA) where: Base-Base interactions energy: -2141.260 where: short stacking energy: -906.434 Base-Backbone interact. energy: -1.575 local terms energy: -879.520982 where: bonds (distance) C4'-P energy: -154.072 bonds (distance) P-C4' energy: -163.949 flat angles C4'-P-C4' energy: -180.850 flat angles P-C4'-P energy: -126.161 tors. eta vs tors. theta energy: -254.488 Dist. restrs. and SS energy: -181.800 (S_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: 392 Temperature: 1.000000 Total energy: -3062.138355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.138355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.338355 (E_RNA) where: Base-Base interactions energy: -2051.500 where: short stacking energy: -863.777 Base-Backbone interact. energy: -3.208 local terms energy: -834.630346 where: bonds (distance) C4'-P energy: -138.053 bonds (distance) P-C4' energy: -151.626 flat angles C4'-P-C4' energy: -185.965 flat angles P-C4'-P energy: -120.641 tors. eta vs tors. theta energy: -238.345 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2975.548781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2975.548781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2802.748781 (E_RNA) where: Base-Base interactions energy: -1996.517 where: short stacking energy: -851.222 Base-Backbone interact. energy: -1.935 local terms energy: -804.296271 where: bonds (distance) C4'-P energy: -135.317 bonds (distance) P-C4' energy: -144.602 flat angles C4'-P-C4' energy: -179.819 flat angles P-C4'-P energy: -109.280 tors. eta vs tors. theta energy: -235.279 Dist. restrs. and SS energy: -172.800 (S_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: 392 Temperature: 1.100000 Total energy: -2787.978067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.978067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.778067 (E_RNA) where: Base-Base interactions energy: -1823.424 where: short stacking energy: -788.353 Base-Backbone interact. energy: -1.989 local terms energy: -784.364976 where: bonds (distance) C4'-P energy: -151.138 bonds (distance) P-C4' energy: -153.945 flat angles C4'-P-C4' energy: -181.917 flat angles P-C4'-P energy: -86.063 tors. eta vs tors. theta energy: -211.302 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2679.052369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2679.052369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.052369 (E_RNA) where: Base-Base interactions energy: -1765.764 where: short stacking energy: -736.128 Base-Backbone interact. energy: 0.807 local terms energy: -752.095133 where: bonds (distance) C4'-P energy: -151.415 bonds (distance) P-C4' energy: -141.954 flat angles C4'-P-C4' energy: -155.942 flat angles P-C4'-P energy: -98.180 tors. eta vs tors. theta energy: -204.604 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2416.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.705744 (E_RNA) where: Base-Base interactions energy: -1541.404 where: short stacking energy: -664.698 Base-Backbone interact. energy: 2.861 local terms energy: -692.162766 where: bonds (distance) C4'-P energy: -143.667 bonds (distance) P-C4' energy: -145.729 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -100.467 tors. eta vs tors. theta energy: -153.117 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2044.440872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.440872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.840872 (E_RNA) where: Base-Base interactions energy: -1235.528 where: short stacking energy: -554.118 Base-Backbone interact. energy: -0.550 local terms energy: -624.762752 where: bonds (distance) C4'-P energy: -144.620 bonds (distance) P-C4' energy: -147.884 flat angles C4'-P-C4' energy: -145.641 flat angles P-C4'-P energy: -87.890 tors. eta vs tors. theta energy: -98.727 Dist. restrs. and SS energy: -183.600 (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: 392 Temperature: 1.300000 Total energy: -1951.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.053227 (E_RNA) where: Base-Base interactions energy: -1154.676 where: short stacking energy: -510.393 Base-Backbone interact. energy: -1.361 local terms energy: -612.016208 where: bonds (distance) C4'-P energy: -137.691 bonds (distance) P-C4' energy: -150.376 flat angles C4'-P-C4' energy: -133.897 flat angles P-C4'-P energy: -97.436 tors. eta vs tors. theta energy: -92.615 Dist. restrs. and SS energy: -183.600 (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: 392 Temperature: 1.350000 Total energy: -1657.665817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.665817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.265817 (E_RNA) where: Base-Base interactions energy: -958.462 where: short stacking energy: -436.487 Base-Backbone interact. energy: -3.115 local terms energy: -510.688506 where: bonds (distance) C4'-P energy: -116.120 bonds (distance) P-C4' energy: -149.783 flat angles C4'-P-C4' energy: -115.473 flat angles P-C4'-P energy: -72.713 tors. eta vs tors. theta energy: -56.600 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -3344.084220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3344.084220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.684220 (E_RNA) where: Base-Base interactions energy: -2258.243 where: short stacking energy: -919.807 Base-Backbone interact. energy: -2.826 local terms energy: -897.615738 where: bonds (distance) C4'-P energy: -152.833 bonds (distance) P-C4' energy: -155.985 flat angles C4'-P-C4' energy: -183.866 flat angles P-C4'-P energy: -140.462 tors. eta vs tors. theta energy: -264.470 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -3176.621652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.621652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.421652 (E_RNA) where: Base-Base interactions energy: -2096.494 where: short stacking energy: -876.188 Base-Backbone interact. energy: -3.731 local terms energy: -898.197000 where: bonds (distance) C4'-P energy: -157.996 bonds (distance) P-C4' energy: -174.510 flat angles C4'-P-C4' energy: -184.519 flat angles P-C4'-P energy: -137.943 tors. eta vs tors. theta energy: -243.230 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -3082.865965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3082.865965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2910.065965 (E_RNA) where: Base-Base interactions energy: -2048.591 where: short stacking energy: -861.086 Base-Backbone interact. energy: -1.370 local terms energy: -860.105287 where: bonds (distance) C4'-P energy: -166.633 bonds (distance) P-C4' energy: -167.521 flat angles C4'-P-C4' energy: -172.686 flat angles P-C4'-P energy: -112.843 tors. eta vs tors. theta energy: -240.422 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2966.853629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.853629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.453629 (E_RNA) where: Base-Base interactions energy: -1971.719 where: short stacking energy: -824.229 Base-Backbone interact. energy: -1.942 local terms energy: -816.792417 where: bonds (distance) C4'-P energy: -149.878 bonds (distance) P-C4' energy: -162.249 flat angles C4'-P-C4' energy: -175.089 flat angles P-C4'-P energy: -98.844 tors. eta vs tors. theta energy: -230.732 Dist. restrs. and SS energy: -176.400 (S_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: 393 Temperature: 1.100000 Total energy: -2750.491277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.491277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.091277 (E_RNA) where: Base-Base interactions energy: -1799.355 where: short stacking energy: -754.554 Base-Backbone interact. energy: -4.461 local terms energy: -770.275888 where: bonds (distance) C4'-P energy: -118.119 bonds (distance) P-C4' energy: -152.223 flat angles C4'-P-C4' energy: -170.087 flat angles P-C4'-P energy: -121.609 tors. eta vs tors. theta energy: -208.237 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2634.112711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.112711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.512711 (E_RNA) where: Base-Base interactions energy: -1732.966 where: short stacking energy: -735.144 Base-Backbone interact. energy: -2.092 local terms energy: -733.455061 where: bonds (distance) C4'-P energy: -135.621 bonds (distance) P-C4' energy: -137.875 flat angles C4'-P-C4' energy: -169.062 flat angles P-C4'-P energy: -90.468 tors. eta vs tors. theta energy: -200.430 Dist. restrs. and SS energy: -165.600 (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: 393 Temperature: 1.200000 Total energy: -2362.329380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.329380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.929380 (E_RNA) where: Base-Base interactions energy: -1512.509 where: short stacking energy: -613.217 Base-Backbone interact. energy: -2.947 local terms energy: -661.473960 where: bonds (distance) C4'-P energy: -144.774 bonds (distance) P-C4' energy: -127.302 flat angles C4'-P-C4' energy: -145.447 flat angles P-C4'-P energy: -90.216 tors. eta vs tors. theta energy: -153.735 Dist. restrs. and SS energy: -185.400 (S_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: 393 Temperature: 1.250000 Total energy: -2035.164667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.164667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.764667 (E_RNA) where: Base-Base interactions energy: -1241.352 where: short stacking energy: -569.045 Base-Backbone interact. energy: 0.509 local terms energy: -608.922511 where: bonds (distance) C4'-P energy: -97.256 bonds (distance) P-C4' energy: -146.130 flat angles C4'-P-C4' energy: -150.986 flat angles P-C4'-P energy: -91.994 tors. eta vs tors. theta energy: -122.558 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1995.716449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.716449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.916449 (E_RNA) where: Base-Base interactions energy: -1214.038 where: short stacking energy: -528.252 Base-Backbone interact. energy: 6.086 local terms energy: -605.964571 where: bonds (distance) C4'-P energy: -127.367 bonds (distance) P-C4' energy: -130.952 flat angles C4'-P-C4' energy: -141.201 flat angles P-C4'-P energy: -92.589 tors. eta vs tors. theta energy: -113.855 Dist. restrs. and SS energy: -181.800 (S_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: 393 Temperature: 1.350000 Total energy: -1581.248194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.248194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.848194 (E_RNA) where: Base-Base interactions energy: -895.249 where: short stacking energy: -409.839 Base-Backbone interact. energy: 0.074 local terms energy: -500.673149 where: bonds (distance) C4'-P energy: -124.728 bonds (distance) P-C4' energy: -113.104 flat angles C4'-P-C4' energy: -125.675 flat angles P-C4'-P energy: -71.467 tors. eta vs tors. theta energy: -65.699 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -3330.020177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.020177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.820177 (E_RNA) where: Base-Base interactions energy: -2202.603 where: short stacking energy: -917.703 Base-Backbone interact. energy: -5.246 local terms energy: -934.970842 where: bonds (distance) C4'-P energy: -158.970 bonds (distance) P-C4' energy: -172.896 flat angles C4'-P-C4' energy: -200.905 flat angles P-C4'-P energy: -131.945 tors. eta vs tors. theta energy: -270.255 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -3194.588258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3194.588258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3016.388258 (E_RNA) where: Base-Base interactions energy: -2144.604 where: short stacking energy: -911.584 Base-Backbone interact. energy: -3.629 local terms energy: -868.155190 where: bonds (distance) C4'-P energy: -146.449 bonds (distance) P-C4' energy: -158.715 flat angles C4'-P-C4' energy: -196.646 flat angles P-C4'-P energy: -119.561 tors. eta vs tors. theta energy: -246.785 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -3068.264977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3068.264977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.664977 (E_RNA) where: Base-Base interactions energy: -2055.222 where: short stacking energy: -892.380 Base-Backbone interact. energy: -1.586 local terms energy: -836.856855 where: bonds (distance) C4'-P energy: -139.952 bonds (distance) P-C4' energy: -146.137 flat angles C4'-P-C4' energy: -186.263 flat angles P-C4'-P energy: -124.261 tors. eta vs tors. theta energy: -240.244 Dist. restrs. and SS energy: -174.600 (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: 394 Temperature: 1.050000 Total energy: -2946.092440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.092440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2767.892440 (E_RNA) where: Base-Base interactions energy: -1937.649 where: short stacking energy: -825.387 Base-Backbone interact. energy: -4.183 local terms energy: -826.059977 where: bonds (distance) C4'-P energy: -160.514 bonds (distance) P-C4' energy: -152.343 flat angles C4'-P-C4' energy: -175.274 flat angles P-C4'-P energy: -120.347 tors. eta vs tors. theta energy: -217.582 Dist. restrs. and SS energy: -178.200 (S_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: 394 Temperature: 1.100000 Total energy: -2769.913493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2769.913493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.313493 (E_RNA) where: Base-Base interactions energy: -1784.667 where: short stacking energy: -776.448 Base-Backbone interact. energy: 0.639 local terms energy: -811.285933 where: bonds (distance) C4'-P energy: -147.697 bonds (distance) P-C4' energy: -148.875 flat angles C4'-P-C4' energy: -177.950 flat angles P-C4'-P energy: -125.564 tors. eta vs tors. theta energy: -211.201 Dist. restrs. and SS energy: -174.600 (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: 394 Temperature: 1.150000 Total energy: -2672.898283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.898283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.498283 (E_RNA) where: Base-Base interactions energy: -1760.665 where: short stacking energy: -745.669 Base-Backbone interact. energy: 1.692 local terms energy: -755.525337 where: bonds (distance) C4'-P energy: -148.167 bonds (distance) P-C4' energy: -142.055 flat angles C4'-P-C4' energy: -163.061 flat angles P-C4'-P energy: -110.604 tors. eta vs tors. theta energy: -191.638 Dist. restrs. and SS energy: -158.400 (S_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: 394 Temperature: 1.200000 Total energy: -2440.643721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.643721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.843721 (E_RNA) where: Base-Base interactions energy: -1562.012 where: short stacking energy: -664.403 Base-Backbone interact. energy: -4.964 local terms energy: -691.867686 where: bonds (distance) C4'-P energy: -135.270 bonds (distance) P-C4' energy: -147.659 flat angles C4'-P-C4' energy: -144.972 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -161.605 Dist. restrs. and SS energy: -181.800 (S_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: 394 Temperature: 1.250000 Total energy: -2007.700095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.700095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.900095 (E_RNA) where: Base-Base interactions energy: -1197.191 where: short stacking energy: -537.984 Base-Backbone interact. energy: -2.101 local terms energy: -626.608624 where: bonds (distance) C4'-P energy: -147.804 bonds (distance) P-C4' energy: -122.993 flat angles C4'-P-C4' energy: -144.579 flat angles P-C4'-P energy: -89.012 tors. eta vs tors. theta energy: -122.220 Dist. restrs. and SS energy: -181.800 (S_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: 394 Temperature: 1.300000 Total energy: -1944.906258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.906258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.306258 (E_RNA) where: Base-Base interactions energy: -1191.266 where: short stacking energy: -511.874 Base-Backbone interact. energy: 3.617 local terms energy: -573.657333 where: bonds (distance) C4'-P energy: -123.860 bonds (distance) P-C4' energy: -140.663 flat angles C4'-P-C4' energy: -138.800 flat angles P-C4'-P energy: -74.532 tors. eta vs tors. theta energy: -95.802 Dist. restrs. and SS energy: -183.600 (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: 394 Temperature: 1.350000 Total energy: -1600.371309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.371309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1418.571309 (E_RNA) where: Base-Base interactions energy: -917.981 where: short stacking energy: -442.646 Base-Backbone interact. energy: 1.015 local terms energy: -501.605400 where: bonds (distance) C4'-P energy: -124.360 bonds (distance) P-C4' energy: -135.382 flat angles C4'-P-C4' energy: -113.976 flat angles P-C4'-P energy: -72.924 tors. eta vs tors. theta energy: -54.963 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -3344.214408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3344.214408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.614408 (E_RNA) where: Base-Base interactions energy: -2255.770 where: short stacking energy: -940.916 Base-Backbone interact. energy: -0.155 local terms energy: -904.689108 where: bonds (distance) C4'-P energy: -146.826 bonds (distance) P-C4' energy: -161.438 flat angles C4'-P-C4' energy: -197.350 flat angles P-C4'-P energy: -122.771 tors. eta vs tors. theta energy: -276.304 Dist. restrs. and SS energy: -183.600 (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: 395 Temperature: 0.950000 Total energy: -3203.741000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3203.741000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3027.341000 (E_RNA) where: Base-Base interactions energy: -2149.529 where: short stacking energy: -924.824 Base-Backbone interact. energy: -2.301 local terms energy: -875.510902 where: bonds (distance) C4'-P energy: -155.459 bonds (distance) P-C4' energy: -171.932 flat angles C4'-P-C4' energy: -179.095 flat angles P-C4'-P energy: -123.500 tors. eta vs tors. theta energy: -245.525 Dist. restrs. and SS energy: -176.400 (S_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: 395 Temperature: 1.000000 Total energy: -3085.367761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.367761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.567761 (E_RNA) where: Base-Base interactions energy: -2078.591 where: short stacking energy: -892.404 Base-Backbone interact. energy: -1.899 local terms energy: -832.077646 where: bonds (distance) C4'-P energy: -138.718 bonds (distance) P-C4' energy: -152.149 flat angles C4'-P-C4' energy: -175.735 flat angles P-C4'-P energy: -121.801 tors. eta vs tors. theta energy: -243.675 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2963.888046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2963.888046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.088046 (E_RNA) where: Base-Base interactions energy: -1973.959 where: short stacking energy: -807.867 Base-Backbone interact. energy: 2.045 local terms energy: -819.174471 where: bonds (distance) C4'-P energy: -153.905 bonds (distance) P-C4' energy: -143.682 flat angles C4'-P-C4' energy: -188.378 flat angles P-C4'-P energy: -120.908 tors. eta vs tors. theta energy: -212.302 Dist. restrs. and SS energy: -172.800 (S_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: 395 Temperature: 1.100000 Total energy: -2823.434006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.434006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.834006 (E_RNA) where: Base-Base interactions energy: -1816.793 where: short stacking energy: -803.978 Base-Backbone interact. energy: -2.635 local terms energy: -829.405564 where: bonds (distance) C4'-P energy: -157.255 bonds (distance) P-C4' energy: -138.681 flat angles C4'-P-C4' energy: -176.851 flat angles P-C4'-P energy: -123.675 tors. eta vs tors. theta energy: -232.944 Dist. restrs. and SS energy: -174.600 (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: 395 Temperature: 1.150000 Total energy: -2671.470328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.470328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.670328 (E_RNA) where: Base-Base interactions energy: -1762.793 where: short stacking energy: -760.774 Base-Backbone interact. energy: -2.815 local terms energy: -742.062692 where: bonds (distance) C4'-P energy: -121.720 bonds (distance) P-C4' energy: -143.811 flat angles C4'-P-C4' energy: -173.324 flat angles P-C4'-P energy: -109.487 tors. eta vs tors. theta energy: -193.721 Dist. restrs. and SS energy: -163.800 (S_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: 395 Temperature: 1.200000 Total energy: -2342.210495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.210495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.610495 (E_RNA) where: Base-Base interactions energy: -1486.427 where: short stacking energy: -648.594 Base-Backbone interact. energy: -4.322 local terms energy: -667.861263 where: bonds (distance) C4'-P energy: -129.212 bonds (distance) P-C4' energy: -143.596 flat angles C4'-P-C4' energy: -163.978 flat angles P-C4'-P energy: -84.175 tors. eta vs tors. theta energy: -146.900 Dist. restrs. and SS energy: -183.600 (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: 395 Temperature: 1.250000 Total energy: -2013.403300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.403300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.603300 (E_RNA) where: Base-Base interactions energy: -1234.348 where: short stacking energy: -540.471 Base-Backbone interact. energy: -4.343 local terms energy: -592.912731 where: bonds (distance) C4'-P energy: -126.713 bonds (distance) P-C4' energy: -116.601 flat angles C4'-P-C4' energy: -140.145 flat angles P-C4'-P energy: -108.574 tors. eta vs tors. theta energy: -100.879 Dist. restrs. and SS energy: -181.800 (S_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: 395 Temperature: 1.300000 Total energy: -2003.768519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.768519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.368519 (E_RNA) where: Base-Base interactions energy: -1181.988 where: short stacking energy: -517.578 Base-Backbone interact. energy: -1.490 local terms energy: -634.890305 where: bonds (distance) C4'-P energy: -150.135 bonds (distance) P-C4' energy: -143.097 flat angles C4'-P-C4' energy: -149.364 flat angles P-C4'-P energy: -82.628 tors. eta vs tors. theta energy: -109.665 Dist. restrs. and SS energy: -185.400 (S_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: 395 Temperature: 1.350000 Total energy: -1615.399024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.399024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.799024 (E_RNA) where: Base-Base interactions energy: -884.117 where: short stacking energy: -391.020 Base-Backbone interact. energy: 1.285 local terms energy: -548.967120 where: bonds (distance) C4'-P energy: -150.941 bonds (distance) P-C4' energy: -131.461 flat angles C4'-P-C4' energy: -134.518 flat angles P-C4'-P energy: -65.874 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: -183.600 (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: 396 Temperature: 0.900000 Total energy: -3344.603279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3344.603279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.003279 (E_RNA) where: Base-Base interactions energy: -2244.731 where: short stacking energy: -944.333 Base-Backbone interact. energy: -1.652 local terms energy: -914.620936 where: bonds (distance) C4'-P energy: -157.798 bonds (distance) P-C4' energy: -171.467 flat angles C4'-P-C4' energy: -194.181 flat angles P-C4'-P energy: -112.047 tors. eta vs tors. theta energy: -279.128 Dist. restrs. and SS energy: -183.600 (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: 396 Temperature: 0.950000 Total energy: -3184.402710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.402710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.202710 (E_RNA) where: Base-Base interactions energy: -2158.827 where: short stacking energy: -881.639 Base-Backbone interact. energy: 1.977 local terms energy: -849.352670 where: bonds (distance) C4'-P energy: -147.948 bonds (distance) P-C4' energy: -155.297 flat angles C4'-P-C4' energy: -184.834 flat angles P-C4'-P energy: -124.989 tors. eta vs tors. theta energy: -236.284 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -3069.888359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3069.888359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.288359 (E_RNA) where: Base-Base interactions energy: -2068.938 where: short stacking energy: -841.536 Base-Backbone interact. energy: 0.401 local terms energy: -826.751578 where: bonds (distance) C4'-P energy: -168.780 bonds (distance) P-C4' energy: -146.005 flat angles C4'-P-C4' energy: -175.035 flat angles P-C4'-P energy: -113.895 tors. eta vs tors. theta energy: -223.036 Dist. restrs. and SS energy: -174.600 (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: 396 Temperature: 1.050000 Total energy: -2952.884339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.884339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.484339 (E_RNA) where: Base-Base interactions energy: -1957.930 where: short stacking energy: -836.313 Base-Backbone interact. energy: -4.485 local terms energy: -814.069226 where: bonds (distance) C4'-P energy: -156.902 bonds (distance) P-C4' energy: -137.293 flat angles C4'-P-C4' energy: -164.820 flat angles P-C4'-P energy: -131.045 tors. eta vs tors. theta energy: -224.009 Dist. restrs. and SS energy: -176.400 (S_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: 396 Temperature: 1.100000 Total energy: -2841.906388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2841.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.506388 (E_RNA) where: Base-Base interactions energy: -1838.016 where: short stacking energy: -776.492 Base-Backbone interact. energy: -0.734 local terms energy: -826.756083 where: bonds (distance) C4'-P energy: -154.533 bonds (distance) P-C4' energy: -159.109 flat angles C4'-P-C4' energy: -179.666 flat angles P-C4'-P energy: -100.628 tors. eta vs tors. theta energy: -232.820 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2632.627962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.627962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.627962 (E_RNA) where: Base-Base interactions energy: -1725.607 where: short stacking energy: -734.708 Base-Backbone interact. energy: -4.585 local terms energy: -740.435984 where: bonds (distance) C4'-P energy: -126.236 bonds (distance) P-C4' energy: -146.757 flat angles C4'-P-C4' energy: -161.555 flat angles P-C4'-P energy: -111.522 tors. eta vs tors. theta energy: -194.366 Dist. restrs. and SS energy: -162.000 (S_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: 396 Temperature: 1.200000 Total energy: -2354.043250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.043250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.643250 (E_RNA) where: Base-Base interactions energy: -1513.943 where: short stacking energy: -655.374 Base-Backbone interact. energy: -3.673 local terms energy: -651.027327 where: bonds (distance) C4'-P energy: -119.075 bonds (distance) P-C4' energy: -140.195 flat angles C4'-P-C4' energy: -145.811 flat angles P-C4'-P energy: -78.876 tors. eta vs tors. theta energy: -167.071 Dist. restrs. and SS energy: -185.400 (S_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: 396 Temperature: 1.250000 Total energy: -2025.243561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.243561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.043561 (E_RNA) where: Base-Base interactions energy: -1224.739 where: short stacking energy: -530.457 Base-Backbone interact. energy: -1.230 local terms energy: -612.074561 where: bonds (distance) C4'-P energy: -137.613 bonds (distance) P-C4' energy: -137.106 flat angles C4'-P-C4' energy: -135.273 flat angles P-C4'-P energy: -85.925 tors. eta vs tors. theta energy: -116.158 Dist. restrs. and SS energy: -187.200 (S_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: 396 Temperature: 1.300000 Total energy: -1944.358163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.358163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.758163 (E_RNA) where: Base-Base interactions energy: -1168.865 where: short stacking energy: -513.362 Base-Backbone interact. energy: -0.680 local terms energy: -591.213513 where: bonds (distance) C4'-P energy: -123.725 bonds (distance) P-C4' energy: -139.804 flat angles C4'-P-C4' energy: -125.184 flat angles P-C4'-P energy: -94.631 tors. eta vs tors. theta energy: -107.869 Dist. restrs. and SS energy: -183.600 (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: 396 Temperature: 1.350000 Total energy: -1676.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.594857 (E_RNA) where: Base-Base interactions energy: -947.171 where: short stacking energy: -423.087 Base-Backbone interact. energy: -3.719 local terms energy: -547.704728 where: bonds (distance) C4'-P energy: -125.658 bonds (distance) P-C4' energy: -130.480 flat angles C4'-P-C4' energy: -140.348 flat angles P-C4'-P energy: -79.249 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -3377.783398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3377.783398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3192.383398 (E_RNA) where: Base-Base interactions energy: -2251.978 where: short stacking energy: -924.802 Base-Backbone interact. energy: -5.909 local terms energy: -934.496259 where: bonds (distance) C4'-P energy: -166.099 bonds (distance) P-C4' energy: -163.709 flat angles C4'-P-C4' energy: -202.240 flat angles P-C4'-P energy: -119.447 tors. eta vs tors. theta energy: -283.001 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -3212.857628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3212.857628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.057628 (E_RNA) where: Base-Base interactions energy: -2167.357 where: short stacking energy: -891.316 Base-Backbone interact. energy: 1.672 local terms energy: -865.372544 where: bonds (distance) C4'-P energy: -157.791 bonds (distance) P-C4' energy: -164.963 flat angles C4'-P-C4' energy: -189.530 flat angles P-C4'-P energy: -113.945 tors. eta vs tors. theta energy: -239.143 Dist. restrs. and SS energy: -181.800 (S_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: 397 Temperature: 1.000000 Total energy: -3063.908321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.908321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.308321 (E_RNA) where: Base-Base interactions energy: -2037.818 where: short stacking energy: -873.599 Base-Backbone interact. energy: -0.943 local terms energy: -850.548192 where: bonds (distance) C4'-P energy: -157.271 bonds (distance) P-C4' energy: -135.998 flat angles C4'-P-C4' energy: -185.529 flat angles P-C4'-P energy: -121.833 tors. eta vs tors. theta energy: -249.917 Dist. restrs. and SS energy: -174.600 (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: 397 Temperature: 1.050000 Total energy: -2929.410937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2929.410937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.210937 (E_RNA) where: Base-Base interactions energy: -1967.380 where: short stacking energy: -811.679 Base-Backbone interact. energy: 1.431 local terms energy: -785.262000 where: bonds (distance) C4'-P energy: -136.089 bonds (distance) P-C4' energy: -145.155 flat angles C4'-P-C4' energy: -179.347 flat angles P-C4'-P energy: -112.423 tors. eta vs tors. theta energy: -212.248 Dist. restrs. and SS energy: -178.200 (S_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: 397 Temperature: 1.100000 Total energy: -2788.185258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2788.185258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.385258 (E_RNA) where: Base-Base interactions energy: -1845.703 where: short stacking energy: -810.381 Base-Backbone interact. energy: 2.439 local terms energy: -772.121047 where: bonds (distance) C4'-P energy: -110.396 bonds (distance) P-C4' energy: -161.652 flat angles C4'-P-C4' energy: -166.488 flat angles P-C4'-P energy: -106.568 tors. eta vs tors. theta energy: -227.017 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2677.964723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.964723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.964723 (E_RNA) where: Base-Base interactions energy: -1738.107 where: short stacking energy: -740.739 Base-Backbone interact. energy: 0.982 local terms energy: -778.840154 where: bonds (distance) C4'-P energy: -148.102 bonds (distance) P-C4' energy: -140.359 flat angles C4'-P-C4' energy: -163.825 flat angles P-C4'-P energy: -111.169 tors. eta vs tors. theta energy: -215.386 Dist. restrs. and SS energy: -162.000 (S_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: 397 Temperature: 1.200000 Total energy: -2369.073474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.073474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.273474 (E_RNA) where: Base-Base interactions energy: -1512.088 where: short stacking energy: -628.416 Base-Backbone interact. energy: -2.333 local terms energy: -672.852431 where: bonds (distance) C4'-P energy: -139.510 bonds (distance) P-C4' energy: -118.241 flat angles C4'-P-C4' energy: -170.901 flat angles P-C4'-P energy: -107.088 tors. eta vs tors. theta energy: -137.112 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2061.032478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.032478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.832478 (E_RNA) where: Base-Base interactions energy: -1278.730 where: short stacking energy: -560.995 Base-Backbone interact. energy: -3.640 local terms energy: -591.461925 where: bonds (distance) C4'-P energy: -103.969 bonds (distance) P-C4' energy: -120.177 flat angles C4'-P-C4' energy: -150.355 flat angles P-C4'-P energy: -81.295 tors. eta vs tors. theta energy: -135.664 Dist. restrs. and SS energy: -187.200 (S_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: 397 Temperature: 1.300000 Total energy: -1926.138619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.138619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.938619 (E_RNA) where: Base-Base interactions energy: -1157.361 where: short stacking energy: -503.215 Base-Backbone interact. energy: -1.270 local terms energy: -589.308332 where: bonds (distance) C4'-P energy: -117.348 bonds (distance) P-C4' energy: -150.461 flat angles C4'-P-C4' energy: -146.445 flat angles P-C4'-P energy: -76.748 tors. eta vs tors. theta energy: -98.307 Dist. restrs. and SS energy: -178.200 (S_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: 397 Temperature: 1.350000 Total energy: -1687.793994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.793994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.193994 (E_RNA) where: Base-Base interactions energy: -963.579 where: short stacking energy: -457.705 Base-Backbone interact. energy: 0.369 local terms energy: -540.984176 where: bonds (distance) C4'-P energy: -104.917 bonds (distance) P-C4' energy: -146.805 flat angles C4'-P-C4' energy: -140.245 flat angles P-C4'-P energy: -70.658 tors. eta vs tors. theta energy: -78.359 Dist. restrs. and SS energy: -183.600 (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: 398 Temperature: 0.900000 Total energy: -3353.770308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3353.770308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.170308 (E_RNA) where: Base-Base interactions energy: -2246.844 where: short stacking energy: -923.672 Base-Backbone interact. energy: -4.872 local terms energy: -918.453970 where: bonds (distance) C4'-P energy: -167.238 bonds (distance) P-C4' energy: -159.362 flat angles C4'-P-C4' energy: -193.343 flat angles P-C4'-P energy: -128.481 tors. eta vs tors. theta energy: -270.030 Dist. restrs. and SS energy: -183.600 (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: 398 Temperature: 0.950000 Total energy: -3186.675483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.675483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.675483 (E_RNA) where: Base-Base interactions energy: -2137.734 where: short stacking energy: -898.655 Base-Backbone interact. energy: -2.623 local terms energy: -866.317835 where: bonds (distance) C4'-P energy: -157.458 bonds (distance) P-C4' energy: -162.947 flat angles C4'-P-C4' energy: -181.101 flat angles P-C4'-P energy: -121.899 tors. eta vs tors. theta energy: -242.912 Dist. restrs. and SS energy: -180.000 (S_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: 398 Temperature: 1.000000 Total energy: -3096.294380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3096.294380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.694380 (E_RNA) where: Base-Base interactions energy: -2049.411 where: short stacking energy: -853.027 Base-Backbone interact. energy: -5.560 local terms energy: -866.722852 where: bonds (distance) C4'-P energy: -157.076 bonds (distance) P-C4' energy: -164.350 flat angles C4'-P-C4' energy: -182.682 flat angles P-C4'-P energy: -112.375 tors. eta vs tors. theta energy: -250.241 Dist. restrs. and SS energy: -174.600 (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: 398 Temperature: 1.050000 Total energy: -2984.181133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.181133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.181133 (E_RNA) where: Base-Base interactions energy: -1968.679 where: short stacking energy: -806.279 Base-Backbone interact. energy: -4.540 local terms energy: -839.961707 where: bonds (distance) C4'-P energy: -164.404 bonds (distance) P-C4' energy: -168.213 flat angles C4'-P-C4' energy: -182.354 flat angles P-C4'-P energy: -105.855 tors. eta vs tors. theta energy: -219.137 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2787.905026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.905026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.505026 (E_RNA) where: Base-Base interactions energy: -1819.378 where: short stacking energy: -757.144 Base-Backbone interact. energy: 0.976 local terms energy: -793.103065 where: bonds (distance) C4'-P energy: -139.018 bonds (distance) P-C4' energy: -138.808 flat angles C4'-P-C4' energy: -182.020 flat angles P-C4'-P energy: -118.836 tors. eta vs tors. theta energy: -214.421 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2628.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.844758 (E_RNA) where: Base-Base interactions energy: -1733.915 where: short stacking energy: -729.641 Base-Backbone interact. energy: 1.538 local terms energy: -730.468444 where: bonds (distance) C4'-P energy: -132.802 bonds (distance) P-C4' energy: -138.671 flat angles C4'-P-C4' energy: -161.122 flat angles P-C4'-P energy: -104.668 tors. eta vs tors. theta energy: -193.206 Dist. restrs. and SS energy: -165.600 (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: 398 Temperature: 1.200000 Total energy: -2422.865359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.865359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.465359 (E_RNA) where: Base-Base interactions energy: -1529.377 where: short stacking energy: -655.597 Base-Backbone interact. energy: 2.416 local terms energy: -710.504319 where: bonds (distance) C4'-P energy: -117.220 bonds (distance) P-C4' energy: -152.050 flat angles C4'-P-C4' energy: -165.477 flat angles P-C4'-P energy: -108.306 tors. eta vs tors. theta energy: -167.452 Dist. restrs. and SS energy: -185.400 (S_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: 398 Temperature: 1.250000 Total energy: -2089.013503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.013503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.213503 (E_RNA) where: Base-Base interactions energy: -1288.450 where: short stacking energy: -573.146 Base-Backbone interact. energy: 2.923 local terms energy: -621.686894 where: bonds (distance) C4'-P energy: -129.141 bonds (distance) P-C4' energy: -129.977 flat angles C4'-P-C4' energy: -129.923 flat angles P-C4'-P energy: -93.937 tors. eta vs tors. theta energy: -138.709 Dist. restrs. and SS energy: -181.800 (S_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: 398 Temperature: 1.300000 Total energy: -1801.810113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.810113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.610113 (E_RNA) where: Base-Base interactions energy: -1066.160 where: short stacking energy: -484.380 Base-Backbone interact. energy: 0.142 local terms energy: -557.592163 where: bonds (distance) C4'-P energy: -130.878 bonds (distance) P-C4' energy: -110.687 flat angles C4'-P-C4' energy: -131.471 flat angles P-C4'-P energy: -85.864 tors. eta vs tors. theta energy: -98.692 Dist. restrs. and SS energy: -178.200 (S_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: 398 Temperature: 1.350000 Total energy: -1689.416394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.416394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1505.816394 (E_RNA) where: Base-Base interactions energy: -1008.812 where: short stacking energy: -466.817 Base-Backbone interact. energy: 9.375 local terms energy: -506.379627 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -125.404 flat angles C4'-P-C4' energy: -103.954 flat angles P-C4'-P energy: -85.291 tors. eta vs tors. theta energy: -84.588 Dist. restrs. and SS energy: -183.600 (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: 399 Temperature: 0.900000 Total energy: -3352.613515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3352.613515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.013515 (E_RNA) where: Base-Base interactions energy: -2267.012 where: short stacking energy: -938.913 Base-Backbone interact. energy: -6.579 local terms energy: -895.422411 where: bonds (distance) C4'-P energy: -156.607 bonds (distance) P-C4' energy: -161.363 flat angles C4'-P-C4' energy: -191.179 flat angles P-C4'-P energy: -112.749 tors. eta vs tors. theta energy: -273.524 Dist. restrs. and SS energy: -183.600 (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: 399 Temperature: 0.950000 Total energy: -3165.725698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.725698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.925698 (E_RNA) where: Base-Base interactions energy: -2080.516 where: short stacking energy: -903.485 Base-Backbone interact. energy: -4.403 local terms energy: -908.006851 where: bonds (distance) C4'-P energy: -171.298 bonds (distance) P-C4' energy: -165.124 flat angles C4'-P-C4' energy: -180.438 flat angles P-C4'-P energy: -130.743 tors. eta vs tors. theta energy: -260.403 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -3119.983310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.983310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.983310 (E_RNA) where: Base-Base interactions energy: -2097.667 where: short stacking energy: -878.664 Base-Backbone interact. energy: 3.605 local terms energy: -845.921691 where: bonds (distance) C4'-P energy: -163.539 bonds (distance) P-C4' energy: -148.009 flat angles C4'-P-C4' energy: -183.089 flat angles P-C4'-P energy: -109.590 tors. eta vs tors. theta energy: -241.695 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -3013.903774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.903774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2833.903774 (E_RNA) where: Base-Base interactions energy: -2016.943 where: short stacking energy: -834.634 Base-Backbone interact. energy: -0.624 local terms energy: -816.336435 where: bonds (distance) C4'-P energy: -126.992 bonds (distance) P-C4' energy: -140.182 flat angles C4'-P-C4' energy: -180.614 flat angles P-C4'-P energy: -121.480 tors. eta vs tors. theta energy: -247.069 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2822.543037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2822.543037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.343037 (E_RNA) where: Base-Base interactions energy: -1851.475 where: short stacking energy: -800.519 Base-Backbone interact. energy: -1.985 local terms energy: -790.882978 where: bonds (distance) C4'-P energy: -129.104 bonds (distance) P-C4' energy: -139.883 flat angles C4'-P-C4' energy: -185.276 flat angles P-C4'-P energy: -111.383 tors. eta vs tors. theta energy: -225.237 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2534.630827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.630827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.030827 (E_RNA) where: Base-Base interactions energy: -1652.428 where: short stacking energy: -710.004 Base-Backbone interact. energy: -2.606 local terms energy: -695.996445 where: bonds (distance) C4'-P energy: -136.905 bonds (distance) P-C4' energy: -133.461 flat angles C4'-P-C4' energy: -157.453 flat angles P-C4'-P energy: -98.377 tors. eta vs tors. theta energy: -169.800 Dist. restrs. and SS energy: -183.600 (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: 399 Temperature: 1.200000 Total energy: -2527.405777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.405777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.405777 (E_RNA) where: Base-Base interactions energy: -1626.792 where: short stacking energy: -690.200 Base-Backbone interact. energy: 4.843 local terms energy: -743.456552 where: bonds (distance) C4'-P energy: -157.039 bonds (distance) P-C4' energy: -168.310 flat angles C4'-P-C4' energy: -148.784 flat angles P-C4'-P energy: -85.099 tors. eta vs tors. theta energy: -184.224 Dist. restrs. and SS energy: -162.000 (S_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: 399 Temperature: 1.250000 Total energy: -2058.204009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.204009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.604009 (E_RNA) where: Base-Base interactions energy: -1247.853 where: short stacking energy: -526.534 Base-Backbone interact. energy: -1.368 local terms energy: -625.382587 where: bonds (distance) C4'-P energy: -126.857 bonds (distance) P-C4' energy: -143.606 flat angles C4'-P-C4' energy: -164.921 flat angles P-C4'-P energy: -80.773 tors. eta vs tors. theta energy: -109.226 Dist. restrs. and SS energy: -183.600 (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: 399 Temperature: 1.300000 Total energy: -1766.038314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.038314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.038314 (E_RNA) where: Base-Base interactions energy: -1030.549 where: short stacking energy: -463.604 Base-Backbone interact. energy: 4.467 local terms energy: -559.955493 where: bonds (distance) C4'-P energy: -134.813 bonds (distance) P-C4' energy: -110.380 flat angles C4'-P-C4' energy: -145.001 flat angles P-C4'-P energy: -88.233 tors. eta vs tors. theta energy: -81.527 Dist. restrs. and SS energy: -180.000 (S_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: 399 Temperature: 1.350000 Total energy: -1679.570717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.570717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.570717 (E_RNA) where: Base-Base interactions energy: -950.770 where: short stacking energy: -425.659 Base-Backbone interact. energy: -0.336 local terms energy: -548.463883 where: bonds (distance) C4'-P energy: -128.018 bonds (distance) P-C4' energy: -123.318 flat angles C4'-P-C4' energy: -126.285 flat angles P-C4'-P energy: -98.541 tors. eta vs tors. theta energy: -72.302 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -3355.305278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3355.305278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.105278 (E_RNA) where: Base-Base interactions energy: -2233.454 where: short stacking energy: -925.857 Base-Backbone interact. energy: -6.408 local terms energy: -928.243679 where: bonds (distance) C4'-P energy: -166.150 bonds (distance) P-C4' energy: -176.050 flat angles C4'-P-C4' energy: -194.732 flat angles P-C4'-P energy: -119.457 tors. eta vs tors. theta energy: -271.855 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -3164.695138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3164.695138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.495138 (E_RNA) where: Base-Base interactions energy: -2088.637 where: short stacking energy: -891.155 Base-Backbone interact. energy: -2.073 local terms energy: -895.784960 where: bonds (distance) C4'-P energy: -153.106 bonds (distance) P-C4' energy: -165.393 flat angles C4'-P-C4' energy: -186.736 flat angles P-C4'-P energy: -135.383 tors. eta vs tors. theta energy: -255.167 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -3148.247759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3148.247759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2971.847759 (E_RNA) where: Base-Base interactions energy: -2108.173 where: short stacking energy: -902.423 Base-Backbone interact. energy: 2.276 local terms energy: -865.950760 where: bonds (distance) C4'-P energy: -176.179 bonds (distance) P-C4' energy: -161.661 flat angles C4'-P-C4' energy: -182.326 flat angles P-C4'-P energy: -108.523 tors. eta vs tors. theta energy: -237.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -3002.186169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.186169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.186169 (E_RNA) where: Base-Base interactions energy: -1997.114 where: short stacking energy: -813.380 Base-Backbone interact. energy: -3.475 local terms energy: -821.597887 where: bonds (distance) C4'-P energy: -144.914 bonds (distance) P-C4' energy: -148.735 flat angles C4'-P-C4' energy: -170.851 flat angles P-C4'-P energy: -122.605 tors. eta vs tors. theta energy: -234.492 Dist. restrs. and SS energy: -180.000 (S_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: 400 Temperature: 1.100000 Total energy: -2826.719017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2826.719017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.919017 (E_RNA) where: Base-Base interactions energy: -1817.630 where: short stacking energy: -780.732 Base-Backbone interact. energy: -3.633 local terms energy: -832.655126 where: bonds (distance) C4'-P energy: -157.737 bonds (distance) P-C4' energy: -159.307 flat angles C4'-P-C4' energy: -179.505 flat angles P-C4'-P energy: -122.820 tors. eta vs tors. theta energy: -213.286 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2530.725822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.725822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.525822 (E_RNA) where: Base-Base interactions energy: -1615.640 where: short stacking energy: -706.009 Base-Backbone interact. energy: -0.056 local terms energy: -727.829183 where: bonds (distance) C4'-P energy: -153.122 bonds (distance) P-C4' energy: -137.100 flat angles C4'-P-C4' energy: -156.598 flat angles P-C4'-P energy: -104.575 tors. eta vs tors. theta energy: -176.434 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2479.548324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.548324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.348324 (E_RNA) where: Base-Base interactions energy: -1581.506 where: short stacking energy: -665.293 Base-Backbone interact. energy: -2.424 local terms energy: -735.418285 where: bonds (distance) C4'-P energy: -137.274 bonds (distance) P-C4' energy: -151.536 flat angles C4'-P-C4' energy: -162.847 flat angles P-C4'-P energy: -97.656 tors. eta vs tors. theta energy: -186.105 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2122.607969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.607969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.807969 (E_RNA) where: Base-Base interactions energy: -1316.156 where: short stacking energy: -602.678 Base-Backbone interact. energy: -2.027 local terms energy: -622.624806 where: bonds (distance) C4'-P energy: -132.315 bonds (distance) P-C4' energy: -149.280 flat angles C4'-P-C4' energy: -129.179 flat angles P-C4'-P energy: -75.220 tors. eta vs tors. theta energy: -136.631 Dist. restrs. and SS energy: -181.800 (S_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: 400 Temperature: 1.300000 Total energy: -1775.846424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.846424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.246424 (E_RNA) where: Base-Base interactions energy: -1024.379 where: short stacking energy: -435.489 Base-Backbone interact. energy: 1.012 local terms energy: -568.878997 where: bonds (distance) C4'-P energy: -135.958 bonds (distance) P-C4' energy: -150.764 flat angles C4'-P-C4' energy: -121.443 flat angles P-C4'-P energy: -75.254 tors. eta vs tors. theta energy: -85.459 Dist. restrs. and SS energy: -183.600 (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: 400 Temperature: 1.350000 Total energy: -1721.793250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.793250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.793250 (E_RNA) where: Base-Base interactions energy: -999.277 where: short stacking energy: -449.773 Base-Backbone interact. energy: 0.089 local terms energy: -542.604908 where: bonds (distance) C4'-P energy: -138.244 bonds (distance) P-C4' energy: -136.650 flat angles C4'-P-C4' energy: -124.001 flat angles P-C4'-P energy: -71.611 tors. eta vs tors. theta energy: -72.100 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -3353.349953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3353.349953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.749953 (E_RNA) where: Base-Base interactions energy: -2236.090 where: short stacking energy: -932.746 Base-Backbone interact. energy: -5.036 local terms energy: -928.623427 where: bonds (distance) C4'-P energy: -157.888 bonds (distance) P-C4' energy: -173.839 flat angles C4'-P-C4' energy: -191.665 flat angles P-C4'-P energy: -135.633 tors. eta vs tors. theta energy: -269.599 Dist. restrs. and SS energy: -183.600 (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: 401 Temperature: 0.950000 Total energy: -3184.342926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.342926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3004.342926 (E_RNA) where: Base-Base interactions energy: -2114.758 where: short stacking energy: -898.369 Base-Backbone interact. energy: -2.630 local terms energy: -886.954830 where: bonds (distance) C4'-P energy: -174.210 bonds (distance) P-C4' energy: -161.730 flat angles C4'-P-C4' energy: -187.472 flat angles P-C4'-P energy: -121.962 tors. eta vs tors. theta energy: -241.581 Dist. restrs. and SS energy: -180.000 (S_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: 401 Temperature: 1.000000 Total energy: -3120.322450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3120.322450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.322450 (E_RNA) where: Base-Base interactions energy: -2050.081 where: short stacking energy: -881.168 Base-Backbone interact. energy: -4.657 local terms energy: -885.584646 where: bonds (distance) C4'-P energy: -154.754 bonds (distance) P-C4' energy: -143.513 flat angles C4'-P-C4' energy: -189.688 flat angles P-C4'-P energy: -144.842 tors. eta vs tors. theta energy: -252.788 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -3031.800742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.800742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.200742 (E_RNA) where: Base-Base interactions energy: -2057.889 where: short stacking energy: -839.814 Base-Backbone interact. energy: -2.453 local terms energy: -796.858759 where: bonds (distance) C4'-P energy: -134.675 bonds (distance) P-C4' energy: -144.402 flat angles C4'-P-C4' energy: -173.551 flat angles P-C4'-P energy: -98.591 tors. eta vs tors. theta energy: -245.639 Dist. restrs. and SS energy: -174.600 (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: 401 Temperature: 1.100000 Total energy: -2768.058977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.058977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.858977 (E_RNA) where: Base-Base interactions energy: -1828.770 where: short stacking energy: -765.669 Base-Backbone interact. energy: 1.903 local terms energy: -762.991897 where: bonds (distance) C4'-P energy: -131.349 bonds (distance) P-C4' energy: -140.992 flat angles C4'-P-C4' energy: -167.696 flat angles P-C4'-P energy: -104.123 tors. eta vs tors. theta energy: -218.831 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2524.156994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.156994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.556994 (E_RNA) where: Base-Base interactions energy: -1617.311 where: short stacking energy: -683.772 Base-Backbone interact. energy: -0.209 local terms energy: -723.037232 where: bonds (distance) C4'-P energy: -151.053 bonds (distance) P-C4' energy: -153.589 flat angles C4'-P-C4' energy: -162.166 flat angles P-C4'-P energy: -82.036 tors. eta vs tors. theta energy: -174.193 Dist. restrs. and SS energy: -183.600 (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: 401 Temperature: 1.200000 Total energy: -2510.996843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.996843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.196843 (E_RNA) where: Base-Base interactions energy: -1655.404 where: short stacking energy: -729.526 Base-Backbone interact. energy: 3.392 local terms energy: -695.185241 where: bonds (distance) C4'-P energy: -114.832 bonds (distance) P-C4' energy: -140.896 flat angles C4'-P-C4' energy: -157.126 flat angles P-C4'-P energy: -94.575 tors. eta vs tors. theta energy: -187.756 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2137.077177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.077177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.677177 (E_RNA) where: Base-Base interactions energy: -1320.498 where: short stacking energy: -606.220 Base-Backbone interact. energy: -1.286 local terms energy: -638.892501 where: bonds (distance) C4'-P energy: -112.314 bonds (distance) P-C4' energy: -140.989 flat angles C4'-P-C4' energy: -156.076 flat angles P-C4'-P energy: -92.186 tors. eta vs tors. theta energy: -137.328 Dist. restrs. and SS energy: -176.400 (S_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: 401 Temperature: 1.300000 Total energy: -1761.392790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.392790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.992790 (E_RNA) where: Base-Base interactions energy: -1007.361 where: short stacking energy: -449.249 Base-Backbone interact. energy: -1.871 local terms energy: -566.761308 where: bonds (distance) C4'-P energy: -132.808 bonds (distance) P-C4' energy: -137.170 flat angles C4'-P-C4' energy: -127.239 flat angles P-C4'-P energy: -90.305 tors. eta vs tors. theta energy: -79.240 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1715.649668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.649668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.649668 (E_RNA) where: Base-Base interactions energy: -1004.257 where: short stacking energy: -434.476 Base-Backbone interact. energy: -0.606 local terms energy: -530.785942 where: bonds (distance) C4'-P energy: -124.054 bonds (distance) P-C4' energy: -129.055 flat angles C4'-P-C4' energy: -115.004 flat angles P-C4'-P energy: -79.509 tors. eta vs tors. theta energy: -83.164 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -3326.100965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.100965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.700965 (E_RNA) where: Base-Base interactions energy: -2211.104 where: short stacking energy: -917.519 Base-Backbone interact. energy: -6.362 local terms energy: -923.234598 where: bonds (distance) C4'-P energy: -166.815 bonds (distance) P-C4' energy: -179.504 flat angles C4'-P-C4' energy: -189.309 flat angles P-C4'-P energy: -116.235 tors. eta vs tors. theta energy: -271.371 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -3183.009679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.009679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.609679 (E_RNA) where: Base-Base interactions energy: -2113.641 where: short stacking energy: -869.862 Base-Backbone interact. energy: 1.268 local terms energy: -894.237429 where: bonds (distance) C4'-P energy: -168.175 bonds (distance) P-C4' energy: -169.361 flat angles C4'-P-C4' energy: -187.607 flat angles P-C4'-P energy: -133.248 tors. eta vs tors. theta energy: -235.847 Dist. restrs. and SS energy: -176.400 (S_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: 402 Temperature: 1.000000 Total energy: -3116.183973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.183973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2945.183973 (E_RNA) where: Base-Base interactions energy: -2061.258 where: short stacking energy: -866.208 Base-Backbone interact. energy: 2.286 local terms energy: -886.211241 where: bonds (distance) C4'-P energy: -142.344 bonds (distance) P-C4' energy: -160.011 flat angles C4'-P-C4' energy: -192.445 flat angles P-C4'-P energy: -142.619 tors. eta vs tors. theta energy: -248.792 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2987.288367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.288367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2810.888367 (E_RNA) where: Base-Base interactions energy: -1993.911 where: short stacking energy: -825.150 Base-Backbone interact. energy: -4.094 local terms energy: -812.882849 where: bonds (distance) C4'-P energy: -144.354 bonds (distance) P-C4' energy: -150.104 flat angles C4'-P-C4' energy: -168.876 flat angles P-C4'-P energy: -124.729 tors. eta vs tors. theta energy: -224.820 Dist. restrs. and SS energy: -176.400 (S_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: 402 Temperature: 1.100000 Total energy: -2798.694102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.694102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.094102 (E_RNA) where: Base-Base interactions energy: -1866.494 where: short stacking energy: -801.572 Base-Backbone interact. energy: -1.003 local terms energy: -756.597631 where: bonds (distance) C4'-P energy: -135.858 bonds (distance) P-C4' energy: -126.452 flat angles C4'-P-C4' energy: -150.511 flat angles P-C4'-P energy: -108.274 tors. eta vs tors. theta energy: -235.503 Dist. restrs. and SS energy: -174.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2535.433081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.433081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.433081 (E_RNA) where: Base-Base interactions energy: -1634.560 where: short stacking energy: -690.140 Base-Backbone interact. energy: -1.251 local terms energy: -719.621690 where: bonds (distance) C4'-P energy: -144.592 bonds (distance) P-C4' energy: -129.384 flat angles C4'-P-C4' energy: -169.256 flat angles P-C4'-P energy: -95.938 tors. eta vs tors. theta energy: -180.452 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2509.824181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.824181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.424181 (E_RNA) where: Base-Base interactions energy: -1630.814 where: short stacking energy: -702.109 Base-Backbone interact. energy: 0.903 local terms energy: -721.513733 where: bonds (distance) C4'-P energy: -123.547 bonds (distance) P-C4' energy: -167.780 flat angles C4'-P-C4' energy: -152.320 flat angles P-C4'-P energy: -100.122 tors. eta vs tors. theta energy: -177.745 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2150.772036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.772036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.972036 (E_RNA) where: Base-Base interactions energy: -1272.402 where: short stacking energy: -576.080 Base-Backbone interact. energy: -0.685 local terms energy: -695.885923 where: bonds (distance) C4'-P energy: -133.807 bonds (distance) P-C4' energy: -144.886 flat angles C4'-P-C4' energy: -165.478 flat angles P-C4'-P energy: -108.614 tors. eta vs tors. theta energy: -143.100 Dist. restrs. and SS energy: -181.800 (S_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: 402 Temperature: 1.300000 Total energy: -1864.981190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.981190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.381190 (E_RNA) where: Base-Base interactions energy: -1125.237 where: short stacking energy: -495.080 Base-Backbone interact. energy: 2.416 local terms energy: -567.560305 where: bonds (distance) C4'-P energy: -118.023 bonds (distance) P-C4' energy: -137.356 flat angles C4'-P-C4' energy: -148.838 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -78.129 Dist. restrs. and SS energy: -174.600 (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: 402 Temperature: 1.350000 Total energy: -1682.803975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.803975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.603975 (E_RNA) where: Base-Base interactions energy: -969.200 where: short stacking energy: -445.203 Base-Backbone interact. energy: -3.647 local terms energy: -531.757071 where: bonds (distance) C4'-P energy: -111.326 bonds (distance) P-C4' energy: -141.347 flat angles C4'-P-C4' energy: -116.988 flat angles P-C4'-P energy: -78.921 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -3332.097516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3332.097516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3148.497516 (E_RNA) where: Base-Base interactions energy: -2228.949 where: short stacking energy: -925.190 Base-Backbone interact. energy: 2.309 local terms energy: -921.857730 where: bonds (distance) C4'-P energy: -159.580 bonds (distance) P-C4' energy: -158.685 flat angles C4'-P-C4' energy: -198.424 flat angles P-C4'-P energy: -143.014 tors. eta vs tors. theta energy: -262.156 Dist. restrs. and SS energy: -183.600 (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: 403 Temperature: 0.950000 Total energy: -3215.043370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3215.043370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.843370 (E_RNA) where: Base-Base interactions energy: -2158.163 where: short stacking energy: -898.178 Base-Backbone interact. energy: -2.477 local terms energy: -876.204069 where: bonds (distance) C4'-P energy: -156.557 bonds (distance) P-C4' energy: -147.943 flat angles C4'-P-C4' energy: -187.128 flat angles P-C4'-P energy: -140.314 tors. eta vs tors. theta energy: -244.262 Dist. restrs. and SS energy: -178.200 (S_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: 403 Temperature: 1.000000 Total energy: -3095.937946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.937946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.137946 (E_RNA) where: Base-Base interactions energy: -2052.131 where: short stacking energy: -867.835 Base-Backbone interact. energy: -4.612 local terms energy: -866.394397 where: bonds (distance) C4'-P energy: -148.830 bonds (distance) P-C4' energy: -161.923 flat angles C4'-P-C4' energy: -182.871 flat angles P-C4'-P energy: -120.682 tors. eta vs tors. theta energy: -252.089 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -3000.614034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3000.614034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.414034 (E_RNA) where: Base-Base interactions energy: -2005.756 where: short stacking energy: -822.288 Base-Backbone interact. energy: 0.779 local terms energy: -817.437613 where: bonds (distance) C4'-P energy: -143.392 bonds (distance) P-C4' energy: -149.996 flat angles C4'-P-C4' energy: -173.284 flat angles P-C4'-P energy: -118.334 tors. eta vs tors. theta energy: -232.432 Dist. restrs. and SS energy: -178.200 (S_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: 403 Temperature: 1.100000 Total energy: -2753.665525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.665525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.865525 (E_RNA) where: Base-Base interactions energy: -1790.661 where: short stacking energy: -778.186 Base-Backbone interact. energy: 0.613 local terms energy: -790.817561 where: bonds (distance) C4'-P energy: -169.480 bonds (distance) P-C4' energy: -146.154 flat angles C4'-P-C4' energy: -172.514 flat angles P-C4'-P energy: -96.996 tors. eta vs tors. theta energy: -205.673 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2608.084955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.084955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.884955 (E_RNA) where: Base-Base interactions energy: -1694.034 where: short stacking energy: -695.712 Base-Backbone interact. energy: -2.297 local terms energy: -724.554775 where: bonds (distance) C4'-P energy: -132.899 bonds (distance) P-C4' energy: -138.798 flat angles C4'-P-C4' energy: -173.959 flat angles P-C4'-P energy: -104.230 tors. eta vs tors. theta energy: -174.670 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2532.856051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.856051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.656051 (E_RNA) where: Base-Base interactions energy: -1702.726 where: short stacking energy: -730.529 Base-Backbone interact. energy: 0.933 local terms energy: -670.863711 where: bonds (distance) C4'-P energy: -105.435 bonds (distance) P-C4' energy: -105.311 flat angles C4'-P-C4' energy: -158.064 flat angles P-C4'-P energy: -94.752 tors. eta vs tors. theta energy: -207.302 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2072.346136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.346136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.146136 (E_RNA) where: Base-Base interactions energy: -1280.401 where: short stacking energy: -545.350 Base-Backbone interact. energy: -5.489 local terms energy: -608.256415 where: bonds (distance) C4'-P energy: -138.762 bonds (distance) P-C4' energy: -142.985 flat angles C4'-P-C4' energy: -130.683 flat angles P-C4'-P energy: -85.915 tors. eta vs tors. theta energy: -109.911 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1940.393853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.393853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.793853 (E_RNA) where: Base-Base interactions energy: -1141.673 where: short stacking energy: -502.409 Base-Backbone interact. energy: -3.552 local terms energy: -611.569073 where: bonds (distance) C4'-P energy: -120.308 bonds (distance) P-C4' energy: -146.477 flat angles C4'-P-C4' energy: -140.224 flat angles P-C4'-P energy: -92.930 tors. eta vs tors. theta energy: -111.630 Dist. restrs. and SS energy: -183.600 (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: 403 Temperature: 1.350000 Total energy: -1656.279341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.279341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.279341 (E_RNA) where: Base-Base interactions energy: -969.497 where: short stacking energy: -423.509 Base-Backbone interact. energy: 0.146 local terms energy: -506.928790 where: bonds (distance) C4'-P energy: -116.314 bonds (distance) P-C4' energy: -131.503 flat angles C4'-P-C4' energy: -134.065 flat angles P-C4'-P energy: -67.473 tors. eta vs tors. theta energy: -57.574 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -3351.045971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.045971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3167.445971 (E_RNA) where: Base-Base interactions energy: -2226.151 where: short stacking energy: -907.132 Base-Backbone interact. energy: -1.318 local terms energy: -939.976603 where: bonds (distance) C4'-P energy: -160.868 bonds (distance) P-C4' energy: -168.997 flat angles C4'-P-C4' energy: -203.722 flat angles P-C4'-P energy: -142.474 tors. eta vs tors. theta energy: -263.915 Dist. restrs. and SS energy: -183.600 (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: 404 Temperature: 0.950000 Total energy: -3208.649124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3208.649124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.649124 (E_RNA) where: Base-Base interactions energy: -2167.891 where: short stacking energy: -900.251 Base-Backbone interact. energy: -3.286 local terms energy: -857.472475 where: bonds (distance) C4'-P energy: -158.303 bonds (distance) P-C4' energy: -145.378 flat angles C4'-P-C4' energy: -191.466 flat angles P-C4'-P energy: -115.421 tors. eta vs tors. theta energy: -246.904 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -3047.113395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.113395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2870.713395 (E_RNA) where: Base-Base interactions energy: -2061.353 where: short stacking energy: -853.524 Base-Backbone interact. energy: -3.183 local terms energy: -806.176982 where: bonds (distance) C4'-P energy: -129.911 bonds (distance) P-C4' energy: -146.728 flat angles C4'-P-C4' energy: -185.179 flat angles P-C4'-P energy: -122.797 tors. eta vs tors. theta energy: -221.562 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -3033.697548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3033.697548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2866.297548 (E_RNA) where: Base-Base interactions energy: -2004.281 where: short stacking energy: -851.602 Base-Backbone interact. energy: -3.897 local terms energy: -858.119996 where: bonds (distance) C4'-P energy: -155.014 bonds (distance) P-C4' energy: -143.619 flat angles C4'-P-C4' energy: -181.310 flat angles P-C4'-P energy: -130.489 tors. eta vs tors. theta energy: -247.687 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2760.123371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.123371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.123371 (E_RNA) where: Base-Base interactions energy: -1789.395 where: short stacking energy: -776.214 Base-Backbone interact. energy: -1.562 local terms energy: -789.165756 where: bonds (distance) C4'-P energy: -144.183 bonds (distance) P-C4' energy: -146.765 flat angles C4'-P-C4' energy: -160.294 flat angles P-C4'-P energy: -118.126 tors. eta vs tors. theta energy: -219.797 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2567.070348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.070348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.270348 (E_RNA) where: Base-Base interactions energy: -1620.840 where: short stacking energy: -684.458 Base-Backbone interact. energy: -1.412 local terms energy: -763.018394 where: bonds (distance) C4'-P energy: -132.455 bonds (distance) P-C4' energy: -158.335 flat angles C4'-P-C4' energy: -172.351 flat angles P-C4'-P energy: -118.132 tors. eta vs tors. theta energy: -181.746 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2470.097176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.097176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.497176 (E_RNA) where: Base-Base interactions energy: -1595.308 where: short stacking energy: -663.211 Base-Backbone interact. energy: -7.057 local terms energy: -702.132080 where: bonds (distance) C4'-P energy: -137.264 bonds (distance) P-C4' energy: -138.467 flat angles C4'-P-C4' energy: -152.054 flat angles P-C4'-P energy: -107.534 tors. eta vs tors. theta energy: -166.814 Dist. restrs. and SS energy: -165.600 (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: 404 Temperature: 1.250000 Total energy: -2091.932147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.932147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.332147 (E_RNA) where: Base-Base interactions energy: -1282.705 where: short stacking energy: -575.853 Base-Backbone interact. energy: 1.477 local terms energy: -627.103704 where: bonds (distance) C4'-P energy: -131.149 bonds (distance) P-C4' energy: -120.824 flat angles C4'-P-C4' energy: -149.343 flat angles P-C4'-P energy: -90.630 tors. eta vs tors. theta energy: -135.157 Dist. restrs. and SS energy: -183.600 (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: 404 Temperature: 1.300000 Total energy: -1811.259125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.259125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.859125 (E_RNA) where: Base-Base interactions energy: -1089.382 where: short stacking energy: -516.471 Base-Backbone interact. energy: 0.209 local terms energy: -536.685513 where: bonds (distance) C4'-P energy: -113.252 bonds (distance) P-C4' energy: -133.806 flat angles C4'-P-C4' energy: -109.693 flat angles P-C4'-P energy: -65.117 tors. eta vs tors. theta energy: -114.818 Dist. restrs. and SS energy: -185.400 (S_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: 404 Temperature: 1.350000 Total energy: -1722.274094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.274094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.874094 (E_RNA) where: Base-Base interactions energy: -996.719 where: short stacking energy: -452.733 Base-Backbone interact. energy: 1.715 local terms energy: -541.870088 where: bonds (distance) C4'-P energy: -129.105 bonds (distance) P-C4' energy: -123.107 flat angles C4'-P-C4' energy: -139.706 flat angles P-C4'-P energy: -80.910 tors. eta vs tors. theta energy: -69.041 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -3334.059611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3334.059611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3146.859611 (E_RNA) where: Base-Base interactions energy: -2236.602 where: short stacking energy: -913.492 Base-Backbone interact. energy: -1.866 local terms energy: -908.391318 where: bonds (distance) C4'-P energy: -150.686 bonds (distance) P-C4' energy: -159.634 flat angles C4'-P-C4' energy: -200.400 flat angles P-C4'-P energy: -136.268 tors. eta vs tors. theta energy: -261.404 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -3205.676743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3205.676743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3025.676743 (E_RNA) where: Base-Base interactions energy: -2169.976 where: short stacking energy: -888.249 Base-Backbone interact. energy: -3.647 local terms energy: -852.053633 where: bonds (distance) C4'-P energy: -163.099 bonds (distance) P-C4' energy: -146.908 flat angles C4'-P-C4' energy: -185.904 flat angles P-C4'-P energy: -120.534 tors. eta vs tors. theta energy: -235.609 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -3080.849071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3080.849071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.849071 (E_RNA) where: Base-Base interactions energy: -2053.846 where: short stacking energy: -862.751 Base-Backbone interact. energy: -4.111 local terms energy: -842.892066 where: bonds (distance) C4'-P energy: -145.322 bonds (distance) P-C4' energy: -146.945 flat angles C4'-P-C4' energy: -184.617 flat angles P-C4'-P energy: -117.024 tors. eta vs tors. theta energy: -248.985 Dist. restrs. and SS energy: -180.000 (S_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: 405 Temperature: 1.050000 Total energy: -3077.385698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.385698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2904.585698 (E_RNA) where: Base-Base interactions energy: -2072.026 where: short stacking energy: -868.360 Base-Backbone interact. energy: -5.063 local terms energy: -827.496342 where: bonds (distance) C4'-P energy: -128.806 bonds (distance) P-C4' energy: -151.943 flat angles C4'-P-C4' energy: -179.186 flat angles P-C4'-P energy: -128.024 tors. eta vs tors. theta energy: -239.537 Dist. restrs. and SS energy: -172.800 (S_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: 405 Temperature: 1.100000 Total energy: -2765.550443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.550443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.150443 (E_RNA) where: Base-Base interactions energy: -1836.006 where: short stacking energy: -769.841 Base-Backbone interact. energy: -3.381 local terms energy: -749.763853 where: bonds (distance) C4'-P energy: -114.500 bonds (distance) P-C4' energy: -158.567 flat angles C4'-P-C4' energy: -163.413 flat angles P-C4'-P energy: -99.707 tors. eta vs tors. theta energy: -213.577 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2632.097566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.097566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.697566 (E_RNA) where: Base-Base interactions energy: -1694.389 where: short stacking energy: -742.542 Base-Backbone interact. energy: 0.604 local terms energy: -752.912327 where: bonds (distance) C4'-P energy: -127.519 bonds (distance) P-C4' energy: -142.962 flat angles C4'-P-C4' energy: -164.692 flat angles P-C4'-P energy: -126.102 tors. eta vs tors. theta energy: -191.638 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2476.292732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.292732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.092732 (E_RNA) where: Base-Base interactions energy: -1608.226 where: short stacking energy: -647.319 Base-Backbone interact. energy: -1.995 local terms energy: -705.872216 where: bonds (distance) C4'-P energy: -135.908 bonds (distance) P-C4' energy: -150.222 flat angles C4'-P-C4' energy: -158.924 flat angles P-C4'-P energy: -89.237 tors. eta vs tors. theta energy: -171.581 Dist. restrs. and SS energy: -160.200 (S_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: 405 Temperature: 1.250000 Total energy: -2143.969448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.969448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.569448 (E_RNA) where: Base-Base interactions energy: -1296.772 where: short stacking energy: -557.363 Base-Backbone interact. energy: -0.174 local terms energy: -661.623680 where: bonds (distance) C4'-P energy: -133.587 bonds (distance) P-C4' energy: -154.338 flat angles C4'-P-C4' energy: -140.598 flat angles P-C4'-P energy: -101.733 tors. eta vs tors. theta energy: -131.368 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1805.659313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.659313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.259313 (E_RNA) where: Base-Base interactions energy: -1067.089 where: short stacking energy: -482.774 Base-Backbone interact. energy: -2.480 local terms energy: -550.691174 where: bonds (distance) C4'-P energy: -123.412 bonds (distance) P-C4' energy: -110.611 flat angles C4'-P-C4' energy: -154.328 flat angles P-C4'-P energy: -73.221 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: -185.400 (S_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: 405 Temperature: 1.350000 Total energy: -1692.850518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.850518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1511.050518 (E_RNA) where: Base-Base interactions energy: -991.273 where: short stacking energy: -441.976 Base-Backbone interact. energy: 2.126 local terms energy: -521.903116 where: bonds (distance) C4'-P energy: -121.778 bonds (distance) P-C4' energy: -121.177 flat angles C4'-P-C4' energy: -136.816 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -73.536 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -3368.440061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3368.440061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.040061 (E_RNA) where: Base-Base interactions energy: -2249.151 where: short stacking energy: -938.402 Base-Backbone interact. energy: -2.463 local terms energy: -931.425618 where: bonds (distance) C4'-P energy: -170.120 bonds (distance) P-C4' energy: -173.688 flat angles C4'-P-C4' energy: -187.741 flat angles P-C4'-P energy: -139.596 tors. eta vs tors. theta energy: -260.281 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -3228.383503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3228.383503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3048.383503 (E_RNA) where: Base-Base interactions energy: -2155.094 where: short stacking energy: -885.030 Base-Backbone interact. energy: -0.470 local terms energy: -892.820351 where: bonds (distance) C4'-P energy: -156.077 bonds (distance) P-C4' energy: -175.959 flat angles C4'-P-C4' energy: -188.444 flat angles P-C4'-P energy: -127.659 tors. eta vs tors. theta energy: -244.681 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -3108.417751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3108.417751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2930.217751 (E_RNA) where: Base-Base interactions energy: -2076.544 where: short stacking energy: -881.049 Base-Backbone interact. energy: -7.661 local terms energy: -846.012898 where: bonds (distance) C4'-P energy: -144.484 bonds (distance) P-C4' energy: -155.041 flat angles C4'-P-C4' energy: -186.170 flat angles P-C4'-P energy: -119.270 tors. eta vs tors. theta energy: -241.048 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -3072.914779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.914779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.714779 (E_RNA) where: Base-Base interactions energy: -2053.015 where: short stacking energy: -855.204 Base-Backbone interact. energy: 1.299 local terms energy: -842.997801 where: bonds (distance) C4'-P energy: -150.192 bonds (distance) P-C4' energy: -162.693 flat angles C4'-P-C4' energy: -169.338 flat angles P-C4'-P energy: -112.506 tors. eta vs tors. theta energy: -248.269 Dist. restrs. and SS energy: -178.200 (S_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: -2821.355933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.355933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.755933 (E_RNA) where: Base-Base interactions energy: -1857.492 where: short stacking energy: -797.108 Base-Backbone interact. energy: -1.387 local terms energy: -787.876695 where: bonds (distance) C4'-P energy: -139.468 bonds (distance) P-C4' energy: -148.183 flat angles C4'-P-C4' energy: -179.749 flat angles P-C4'-P energy: -104.140 tors. eta vs tors. theta energy: -216.336 Dist. restrs. and SS energy: -174.600 (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: 406 Temperature: 1.150000 Total energy: -2668.753072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.753072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.153072 (E_RNA) where: Base-Base interactions energy: -1733.862 where: short stacking energy: -744.661 Base-Backbone interact. energy: -2.901 local terms energy: -748.390100 where: bonds (distance) C4'-P energy: -148.860 bonds (distance) P-C4' energy: -135.511 flat angles C4'-P-C4' energy: -169.241 flat angles P-C4'-P energy: -97.711 tors. eta vs tors. theta energy: -197.068 Dist. restrs. and SS energy: -183.600 (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: 406 Temperature: 1.200000 Total energy: -2459.838781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.838781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.238781 (E_RNA) where: Base-Base interactions energy: -1627.928 where: short stacking energy: -671.717 Base-Backbone interact. energy: -3.843 local terms energy: -662.467638 where: bonds (distance) C4'-P energy: -112.402 bonds (distance) P-C4' energy: -146.498 flat angles C4'-P-C4' energy: -152.040 flat angles P-C4'-P energy: -89.276 tors. eta vs tors. theta energy: -162.251 Dist. restrs. and SS energy: -165.600 (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: 406 Temperature: 1.250000 Total energy: -2083.501242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.501242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.101242 (E_RNA) where: Base-Base interactions energy: -1263.790 where: short stacking energy: -545.124 Base-Backbone interact. energy: 7.050 local terms energy: -641.360764 where: bonds (distance) C4'-P energy: -130.786 bonds (distance) P-C4' energy: -140.860 flat angles C4'-P-C4' energy: -140.024 flat angles P-C4'-P energy: -92.527 tors. eta vs tors. theta energy: -137.163 Dist. restrs. and SS energy: -185.400 (S_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: 406 Temperature: 1.300000 Total energy: -1721.346979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.346979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1537.746979 (E_RNA) where: Base-Base interactions energy: -1012.593 where: short stacking energy: -468.029 Base-Backbone interact. energy: -2.854 local terms energy: -522.299538 where: bonds (distance) C4'-P energy: -111.505 bonds (distance) P-C4' energy: -127.175 flat angles C4'-P-C4' energy: -142.324 flat angles P-C4'-P energy: -74.694 tors. eta vs tors. theta energy: -66.601 Dist. restrs. and SS energy: -183.600 (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: 406 Temperature: 1.350000 Total energy: -1802.598414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.598414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.198414 (E_RNA) where: Base-Base interactions energy: -1039.860 where: short stacking energy: -470.686 Base-Backbone interact. energy: -1.183 local terms energy: -576.155926 where: bonds (distance) C4'-P energy: -121.195 bonds (distance) P-C4' energy: -134.153 flat angles C4'-P-C4' energy: -138.993 flat angles P-C4'-P energy: -97.351 tors. eta vs tors. theta energy: -84.463 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -3348.217780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3348.217780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.017780 (E_RNA) where: Base-Base interactions energy: -2241.235 where: short stacking energy: -905.059 Base-Backbone interact. energy: -0.119 local terms energy: -919.664060 where: bonds (distance) C4'-P energy: -153.964 bonds (distance) P-C4' energy: -170.642 flat angles C4'-P-C4' energy: -199.712 flat angles P-C4'-P energy: -134.382 tors. eta vs tors. theta energy: -260.963 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -3231.217138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3231.217138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3054.817138 (E_RNA) where: Base-Base interactions energy: -2171.277 where: short stacking energy: -910.519 Base-Backbone interact. energy: 1.552 local terms energy: -885.092111 where: bonds (distance) C4'-P energy: -162.962 bonds (distance) P-C4' energy: -164.788 flat angles C4'-P-C4' energy: -185.900 flat angles P-C4'-P energy: -134.747 tors. eta vs tors. theta energy: -236.696 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -3094.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3094.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.493857 (E_RNA) where: Base-Base interactions energy: -2074.973 where: short stacking energy: -860.298 Base-Backbone interact. energy: 0.700 local terms energy: -844.221574 where: bonds (distance) C4'-P energy: -143.377 bonds (distance) P-C4' energy: -151.185 flat angles C4'-P-C4' energy: -184.063 flat angles P-C4'-P energy: -118.374 tors. eta vs tors. theta energy: -247.222 Dist. restrs. and SS energy: -176.400 (S_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: 407 Temperature: 1.050000 Total energy: -2998.459882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.459882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.059882 (E_RNA) where: Base-Base interactions energy: -1997.603 where: short stacking energy: -839.780 Base-Backbone interact. energy: -2.519 local terms energy: -821.937652 where: bonds (distance) C4'-P energy: -145.695 bonds (distance) P-C4' energy: -155.915 flat angles C4'-P-C4' energy: -173.550 flat angles P-C4'-P energy: -106.603 tors. eta vs tors. theta energy: -240.175 Dist. restrs. and SS energy: -176.400 (S_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: 407 Temperature: 1.100000 Total energy: -2765.896630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.896630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.696630 (E_RNA) where: Base-Base interactions energy: -1803.095 where: short stacking energy: -783.323 Base-Backbone interact. energy: -2.976 local terms energy: -781.626053 where: bonds (distance) C4'-P energy: -147.758 bonds (distance) P-C4' energy: -144.596 flat angles C4'-P-C4' energy: -171.775 flat angles P-C4'-P energy: -101.224 tors. eta vs tors. theta energy: -216.271 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2630.332201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.332201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.732201 (E_RNA) where: Base-Base interactions energy: -1726.204 where: short stacking energy: -721.793 Base-Backbone interact. energy: 2.471 local terms energy: -722.999019 where: bonds (distance) C4'-P energy: -150.754 bonds (distance) P-C4' energy: -130.084 flat angles C4'-P-C4' energy: -169.606 flat angles P-C4'-P energy: -99.633 tors. eta vs tors. theta energy: -172.922 Dist. restrs. and SS energy: -183.600 (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: 407 Temperature: 1.200000 Total energy: -2482.941598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.941598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.541598 (E_RNA) where: Base-Base interactions energy: -1599.839 where: short stacking energy: -683.884 Base-Backbone interact. energy: -0.142 local terms energy: -724.560746 where: bonds (distance) C4'-P energy: -131.360 bonds (distance) P-C4' energy: -139.537 flat angles C4'-P-C4' energy: -159.605 flat angles P-C4'-P energy: -116.902 tors. eta vs tors. theta energy: -177.157 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2135.066941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.066941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.066941 (E_RNA) where: Base-Base interactions energy: -1326.917 where: short stacking energy: -599.399 Base-Backbone interact. energy: 2.387 local terms energy: -630.536886 where: bonds (distance) C4'-P energy: -134.110 bonds (distance) P-C4' energy: -127.194 flat angles C4'-P-C4' energy: -135.138 flat angles P-C4'-P energy: -99.734 tors. eta vs tors. theta energy: -134.361 Dist. restrs. and SS energy: -180.000 (S_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: 407 Temperature: 1.300000 Total energy: -1805.367047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.367047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.767047 (E_RNA) where: Base-Base interactions energy: -1054.146 where: short stacking energy: -509.030 Base-Backbone interact. energy: 1.943 local terms energy: -569.563743 where: bonds (distance) C4'-P energy: -141.893 bonds (distance) P-C4' energy: -122.137 flat angles C4'-P-C4' energy: -131.060 flat angles P-C4'-P energy: -86.311 tors. eta vs tors. theta energy: -88.164 Dist. restrs. and SS energy: -183.600 (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: 407 Temperature: 1.350000 Total energy: -1712.156401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.156401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1528.556401 (E_RNA) where: Base-Base interactions energy: -1006.003 where: short stacking energy: -435.521 Base-Backbone interact. energy: -1.879 local terms energy: -520.675094 where: bonds (distance) C4'-P energy: -121.143 bonds (distance) P-C4' energy: -115.643 flat angles C4'-P-C4' energy: -151.940 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -59.543 Dist. restrs. and SS energy: -183.600 (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: 408 Temperature: 0.900000 Total energy: -3345.181205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3345.181205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.981205 (E_RNA) where: Base-Base interactions energy: -2230.707 where: short stacking energy: -923.824 Base-Backbone interact. energy: -2.990 local terms energy: -924.283490 where: bonds (distance) C4'-P energy: -165.361 bonds (distance) P-C4' energy: -168.720 flat angles C4'-P-C4' energy: -193.550 flat angles P-C4'-P energy: -129.606 tors. eta vs tors. theta energy: -267.046 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -3240.220028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3240.220028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3058.420028 (E_RNA) where: Base-Base interactions energy: -2208.473 where: short stacking energy: -898.186 Base-Backbone interact. energy: 2.991 local terms energy: -852.938772 where: bonds (distance) C4'-P energy: -159.195 bonds (distance) P-C4' energy: -157.800 flat angles C4'-P-C4' energy: -179.828 flat angles P-C4'-P energy: -115.906 tors. eta vs tors. theta energy: -240.209 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -3077.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.177930 (E_RNA) where: Base-Base interactions energy: -2051.411 where: short stacking energy: -836.421 Base-Backbone interact. energy: -3.473 local terms energy: -848.293635 where: bonds (distance) C4'-P energy: -153.128 bonds (distance) P-C4' energy: -150.269 flat angles C4'-P-C4' energy: -182.821 flat angles P-C4'-P energy: -122.961 tors. eta vs tors. theta energy: -239.114 Dist. restrs. and SS energy: -174.600 (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: 408 Temperature: 1.050000 Total energy: -3004.893773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.893773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2826.693773 (E_RNA) where: Base-Base interactions energy: -1985.641 where: short stacking energy: -848.318 Base-Backbone interact. energy: -3.961 local terms energy: -837.092186 where: bonds (distance) C4'-P energy: -146.937 bonds (distance) P-C4' energy: -138.879 flat angles C4'-P-C4' energy: -176.160 flat angles P-C4'-P energy: -126.528 tors. eta vs tors. theta energy: -248.588 Dist. restrs. and SS energy: -178.200 (S_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: 408 Temperature: 1.100000 Total energy: -2773.805678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2773.805678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.605678 (E_RNA) where: Base-Base interactions energy: -1797.241 where: short stacking energy: -777.322 Base-Backbone interact. energy: -4.339 local terms energy: -794.026167 where: bonds (distance) C4'-P energy: -144.772 bonds (distance) P-C4' energy: -149.373 flat angles C4'-P-C4' energy: -180.943 flat angles P-C4'-P energy: -108.999 tors. eta vs tors. theta energy: -209.939 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2680.511433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.511433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.311433 (E_RNA) where: Base-Base interactions energy: -1754.860 where: short stacking energy: -761.607 Base-Backbone interact. energy: -3.227 local terms energy: -735.224608 where: bonds (distance) C4'-P energy: -136.192 bonds (distance) P-C4' energy: -149.596 flat angles C4'-P-C4' energy: -158.925 flat angles P-C4'-P energy: -92.050 tors. eta vs tors. theta energy: -198.461 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2478.239519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.239519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.039519 (E_RNA) where: Base-Base interactions energy: -1606.615 where: short stacking energy: -701.715 Base-Backbone interact. energy: -5.149 local terms energy: -706.275415 where: bonds (distance) C4'-P energy: -131.013 bonds (distance) P-C4' energy: -148.694 flat angles C4'-P-C4' energy: -151.166 flat angles P-C4'-P energy: -87.591 tors. eta vs tors. theta energy: -187.812 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2123.034381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.034381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.434381 (E_RNA) where: Base-Base interactions energy: -1291.719 where: short stacking energy: -559.928 Base-Backbone interact. energy: 0.529 local terms energy: -648.244716 where: bonds (distance) C4'-P energy: -125.238 bonds (distance) P-C4' energy: -158.312 flat angles C4'-P-C4' energy: -142.922 flat angles P-C4'-P energy: -94.800 tors. eta vs tors. theta energy: -126.974 Dist. restrs. and SS energy: -183.600 (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: 408 Temperature: 1.300000 Total energy: -1807.342120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.342120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.342120 (E_RNA) where: Base-Base interactions energy: -1035.469 where: short stacking energy: -481.783 Base-Backbone interact. energy: 0.231 local terms energy: -592.104463 where: bonds (distance) C4'-P energy: -144.960 bonds (distance) P-C4' energy: -123.240 flat angles C4'-P-C4' energy: -136.349 flat angles P-C4'-P energy: -83.920 tors. eta vs tors. theta energy: -103.635 Dist. restrs. and SS energy: -180.000 (S_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: 408 Temperature: 1.350000 Total energy: -1761.291924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.291924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.691924 (E_RNA) where: Base-Base interactions energy: -1038.194 where: short stacking energy: -463.002 Base-Backbone interact. energy: 2.611 local terms energy: -542.109191 where: bonds (distance) C4'-P energy: -116.221 bonds (distance) P-C4' energy: -142.949 flat angles C4'-P-C4' energy: -132.920 flat angles P-C4'-P energy: -69.277 tors. eta vs tors. theta energy: -80.742 Dist. restrs. and SS energy: -183.600 (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: 409 Temperature: 0.900000 Total energy: -3354.151807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3354.151807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.551807 (E_RNA) where: Base-Base interactions energy: -2265.793 where: short stacking energy: -937.501 Base-Backbone interact. energy: -5.617 local terms energy: -899.142371 where: bonds (distance) C4'-P energy: -138.915 bonds (distance) P-C4' energy: -181.662 flat angles C4'-P-C4' energy: -194.286 flat angles P-C4'-P energy: -113.722 tors. eta vs tors. theta energy: -270.557 Dist. restrs. and SS energy: -183.600 (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: 409 Temperature: 0.950000 Total energy: -3210.349209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.349209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3028.549209 (E_RNA) where: Base-Base interactions energy: -2188.081 where: short stacking energy: -902.864 Base-Backbone interact. energy: -1.538 local terms energy: -838.929343 where: bonds (distance) C4'-P energy: -133.574 bonds (distance) P-C4' energy: -161.866 flat angles C4'-P-C4' energy: -176.785 flat angles P-C4'-P energy: -126.795 tors. eta vs tors. theta energy: -239.910 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -3141.018842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.018842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.818842 (E_RNA) where: Base-Base interactions energy: -2093.545 where: short stacking energy: -865.584 Base-Backbone interact. energy: -5.369 local terms energy: -863.904756 where: bonds (distance) C4'-P energy: -152.339 bonds (distance) P-C4' energy: -151.980 flat angles C4'-P-C4' energy: -188.732 flat angles P-C4'-P energy: -132.422 tors. eta vs tors. theta energy: -238.432 Dist. restrs. and SS energy: -178.200 (S_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: 409 Temperature: 1.050000 Total energy: -2994.725867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.725867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.125867 (E_RNA) where: Base-Base interactions energy: -1981.764 where: short stacking energy: -840.302 Base-Backbone interact. energy: -2.305 local terms energy: -827.056732 where: bonds (distance) C4'-P energy: -149.761 bonds (distance) P-C4' energy: -153.621 flat angles C4'-P-C4' energy: -186.709 flat angles P-C4'-P energy: -109.391 tors. eta vs tors. theta energy: -227.574 Dist. restrs. and SS energy: -183.600 (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: 409 Temperature: 1.100000 Total energy: -2775.860565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2775.860565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.660565 (E_RNA) where: Base-Base interactions energy: -1795.161 where: short stacking energy: -766.392 Base-Backbone interact. energy: -1.688 local terms energy: -800.811710 where: bonds (distance) C4'-P energy: -153.954 bonds (distance) P-C4' energy: -162.909 flat angles C4'-P-C4' energy: -163.671 flat angles P-C4'-P energy: -121.608 tors. eta vs tors. theta energy: -198.669 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2633.365333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.365333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.765333 (E_RNA) where: Base-Base interactions energy: -1714.026 where: short stacking energy: -707.359 Base-Backbone interact. energy: -3.285 local terms energy: -732.454175 where: bonds (distance) C4'-P energy: -145.613 bonds (distance) P-C4' energy: -140.636 flat angles C4'-P-C4' energy: -158.156 flat angles P-C4'-P energy: -110.671 tors. eta vs tors. theta energy: -177.377 Dist. restrs. and SS energy: -183.600 (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: 409 Temperature: 1.200000 Total energy: -2397.646819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.646819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.446819 (E_RNA) where: Base-Base interactions energy: -1568.701 where: short stacking energy: -650.711 Base-Backbone interact. energy: -3.672 local terms energy: -665.073357 where: bonds (distance) C4'-P energy: -128.533 bonds (distance) P-C4' energy: -124.530 flat angles C4'-P-C4' energy: -158.838 flat angles P-C4'-P energy: -88.667 tors. eta vs tors. theta energy: -164.504 Dist. restrs. and SS energy: -160.200 (S_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: 409 Temperature: 1.250000 Total energy: -2167.071400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.071400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.271400 (E_RNA) where: Base-Base interactions energy: -1350.141 where: short stacking energy: -588.721 Base-Backbone interact. energy: -0.295 local terms energy: -634.835842 where: bonds (distance) C4'-P energy: -109.350 bonds (distance) P-C4' energy: -137.767 flat angles C4'-P-C4' energy: -151.613 flat angles P-C4'-P energy: -95.905 tors. eta vs tors. theta energy: -140.201 Dist. restrs. and SS energy: -181.800 (S_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: -1810.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.994123 (E_RNA) where: Base-Base interactions energy: -1058.534 where: short stacking energy: -484.675 Base-Backbone interact. energy: -1.258 local terms energy: -567.201287 where: bonds (distance) C4'-P energy: -133.997 bonds (distance) P-C4' energy: -131.142 flat angles C4'-P-C4' energy: -130.634 flat angles P-C4'-P energy: -91.329 tors. eta vs tors. theta energy: -80.099 Dist. restrs. and SS energy: -183.600 (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: 409 Temperature: 1.350000 Total energy: -1606.027806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.027806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.427806 (E_RNA) where: Base-Base interactions energy: -887.174 where: short stacking energy: -417.946 Base-Backbone interact. energy: 0.823 local terms energy: -536.077142 where: bonds (distance) C4'-P energy: -129.252 bonds (distance) P-C4' energy: -153.583 flat angles C4'-P-C4' energy: -125.203 flat angles P-C4'-P energy: -71.149 tors. eta vs tors. theta energy: -56.890 Dist. restrs. and SS energy: -183.600 (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: 410 Temperature: 0.900000 Total energy: -3326.037621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.037621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.837621 (E_RNA) where: Base-Base interactions energy: -2257.511 where: short stacking energy: -946.760 Base-Backbone interact. energy: -0.100 local terms energy: -881.226411 where: bonds (distance) C4'-P energy: -149.947 bonds (distance) P-C4' energy: -144.922 flat angles C4'-P-C4' energy: -195.973 flat angles P-C4'-P energy: -127.100 tors. eta vs tors. theta energy: -263.284 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -3192.896148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.896148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3011.096148 (E_RNA) where: Base-Base interactions energy: -2134.092 where: short stacking energy: -893.714 Base-Backbone interact. energy: -3.278 local terms energy: -873.726039 where: bonds (distance) C4'-P energy: -156.826 bonds (distance) P-C4' energy: -152.537 flat angles C4'-P-C4' energy: -188.159 flat angles P-C4'-P energy: -118.480 tors. eta vs tors. theta energy: -257.724 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -3113.424831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.424831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.424831 (E_RNA) where: Base-Base interactions energy: -2075.377 where: short stacking energy: -839.121 Base-Backbone interact. energy: -6.703 local terms energy: -851.345166 where: bonds (distance) C4'-P energy: -160.608 bonds (distance) P-C4' energy: -153.933 flat angles C4'-P-C4' energy: -182.942 flat angles P-C4'-P energy: -123.778 tors. eta vs tors. theta energy: -230.084 Dist. restrs. and SS energy: -180.000 (S_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: 410 Temperature: 1.050000 Total energy: -3006.059776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.059776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2827.859776 (E_RNA) where: Base-Base interactions energy: -2028.681 where: short stacking energy: -859.696 Base-Backbone interact. energy: -0.377 local terms energy: -798.801644 where: bonds (distance) C4'-P energy: -147.861 bonds (distance) P-C4' energy: -147.418 flat angles C4'-P-C4' energy: -173.818 flat angles P-C4'-P energy: -98.609 tors. eta vs tors. theta energy: -231.095 Dist. restrs. and SS energy: -178.200 (S_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: 410 Temperature: 1.100000 Total energy: -2748.558908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.558908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2570.358908 (E_RNA) where: Base-Base interactions energy: -1769.541 where: short stacking energy: -772.427 Base-Backbone interact. energy: -4.682 local terms energy: -796.135738 where: bonds (distance) C4'-P energy: -152.614 bonds (distance) P-C4' energy: -138.849 flat angles C4'-P-C4' energy: -175.365 flat angles P-C4'-P energy: -104.566 tors. eta vs tors. theta energy: -224.742 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2645.924406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.924406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.524406 (E_RNA) where: Base-Base interactions energy: -1698.779 where: short stacking energy: -719.296 Base-Backbone interact. energy: -2.111 local terms energy: -759.634077 where: bonds (distance) C4'-P energy: -156.693 bonds (distance) P-C4' energy: -129.326 flat angles C4'-P-C4' energy: -168.142 flat angles P-C4'-P energy: -112.530 tors. eta vs tors. theta energy: -192.943 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2425.316907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.316907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.316907 (E_RNA) where: Base-Base interactions energy: -1564.009 where: short stacking energy: -669.616 Base-Backbone interact. energy: -0.915 local terms energy: -698.392944 where: bonds (distance) C4'-P energy: -130.787 bonds (distance) P-C4' energy: -140.189 flat angles C4'-P-C4' energy: -158.632 flat angles P-C4'-P energy: -106.950 tors. eta vs tors. theta energy: -161.835 Dist. restrs. and SS energy: -162.000 (S_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: -2123.755316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.755316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.555316 (E_RNA) where: Base-Base interactions energy: -1315.353 where: short stacking energy: -573.680 Base-Backbone interact. energy: 1.328 local terms energy: -622.530452 where: bonds (distance) C4'-P energy: -132.052 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -141.868 flat angles P-C4'-P energy: -85.523 tors. eta vs tors. theta energy: -139.518 Dist. restrs. and SS energy: -187.200 (S_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: -1801.563205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.563205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.763205 (E_RNA) where: Base-Base interactions energy: -1056.285 where: short stacking energy: -493.005 Base-Backbone interact. energy: -2.632 local terms energy: -560.845904 where: bonds (distance) C4'-P energy: -124.996 bonds (distance) P-C4' energy: -127.671 flat angles C4'-P-C4' energy: -131.298 flat angles P-C4'-P energy: -79.570 tors. eta vs tors. theta energy: -97.312 Dist. restrs. and SS energy: -181.800 (S_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: 410 Temperature: 1.350000 Total energy: -1657.376202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.376202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1470.176202 (E_RNA) where: Base-Base interactions energy: -929.267 where: short stacking energy: -441.583 Base-Backbone interact. energy: 2.058 local terms energy: -542.967132 where: bonds (distance) C4'-P energy: -133.209 bonds (distance) P-C4' energy: -136.483 flat angles C4'-P-C4' energy: -120.162 flat angles P-C4'-P energy: -78.464 tors. eta vs tors. theta energy: -74.649 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -3326.822983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.822983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3139.622983 (E_RNA) where: Base-Base interactions energy: -2192.726 where: short stacking energy: -915.736 Base-Backbone interact. energy: -4.423 local terms energy: -942.474394 where: bonds (distance) C4'-P energy: -173.091 bonds (distance) P-C4' energy: -164.974 flat angles C4'-P-C4' energy: -194.189 flat angles P-C4'-P energy: -139.822 tors. eta vs tors. theta energy: -270.398 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -3174.346035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3174.346035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.146035 (E_RNA) where: Base-Base interactions energy: -2132.465 where: short stacking energy: -903.183 Base-Backbone interact. energy: -2.290 local terms energy: -861.390491 where: bonds (distance) C4'-P energy: -137.834 bonds (distance) P-C4' energy: -174.291 flat angles C4'-P-C4' energy: -184.453 flat angles P-C4'-P energy: -121.216 tors. eta vs tors. theta energy: -243.597 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -3141.195802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.195802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.995802 (E_RNA) where: Base-Base interactions energy: -2103.565 where: short stacking energy: -879.596 Base-Backbone interact. energy: -6.190 local terms energy: -853.240794 where: bonds (distance) C4'-P energy: -155.599 bonds (distance) P-C4' energy: -146.081 flat angles C4'-P-C4' energy: -186.878 flat angles P-C4'-P energy: -118.499 tors. eta vs tors. theta energy: -246.183 Dist. restrs. and SS energy: -178.200 (S_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: 411 Temperature: 1.050000 Total energy: -2982.869853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2982.869853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.869853 (E_RNA) where: Base-Base interactions energy: -1983.153 where: short stacking energy: -805.012 Base-Backbone interact. energy: -2.369 local terms energy: -826.348321 where: bonds (distance) C4'-P energy: -149.694 bonds (distance) P-C4' energy: -147.552 flat angles C4'-P-C4' energy: -168.595 flat angles P-C4'-P energy: -128.784 tors. eta vs tors. theta energy: -231.723 Dist. restrs. and SS energy: -171.000 (S_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: 411 Temperature: 1.100000 Total energy: -2776.990280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.990280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.590280 (E_RNA) where: Base-Base interactions energy: -1816.897 where: short stacking energy: -772.000 Base-Backbone interact. energy: -0.168 local terms energy: -783.525186 where: bonds (distance) C4'-P energy: -140.316 bonds (distance) P-C4' energy: -138.511 flat angles C4'-P-C4' energy: -168.589 flat angles P-C4'-P energy: -123.180 tors. eta vs tors. theta energy: -212.929 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2624.766332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.766332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.766332 (E_RNA) where: Base-Base interactions energy: -1716.964 where: short stacking energy: -742.054 Base-Backbone interact. energy: 1.023 local terms energy: -728.825208 where: bonds (distance) C4'-P energy: -122.835 bonds (distance) P-C4' energy: -128.454 flat angles C4'-P-C4' energy: -173.967 flat angles P-C4'-P energy: -114.820 tors. eta vs tors. theta energy: -188.749 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2423.962988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.962988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.162988 (E_RNA) where: Base-Base interactions energy: -1542.691 where: short stacking energy: -668.330 Base-Backbone interact. energy: 4.943 local terms energy: -722.415428 where: bonds (distance) C4'-P energy: -145.340 bonds (distance) P-C4' energy: -150.663 flat angles C4'-P-C4' energy: -159.033 flat angles P-C4'-P energy: -98.035 tors. eta vs tors. theta energy: -169.344 Dist. restrs. and SS energy: -163.800 (S_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: 411 Temperature: 1.250000 Total energy: -2156.050663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.050663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.450663 (E_RNA) where: Base-Base interactions energy: -1365.690 where: short stacking energy: -584.969 Base-Backbone interact. energy: -2.587 local terms energy: -604.174013 where: bonds (distance) C4'-P energy: -125.520 bonds (distance) P-C4' energy: -130.053 flat angles C4'-P-C4' energy: -144.972 flat angles P-C4'-P energy: -86.676 tors. eta vs tors. theta energy: -116.953 Dist. restrs. and SS energy: -183.600 (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: 411 Temperature: 1.300000 Total energy: -1769.972498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.972498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.172498 (E_RNA) where: Base-Base interactions energy: -1006.672 where: short stacking energy: -448.091 Base-Backbone interact. energy: -3.753 local terms energy: -577.748248 where: bonds (distance) C4'-P energy: -136.826 bonds (distance) P-C4' energy: -152.161 flat angles C4'-P-C4' energy: -141.265 flat angles P-C4'-P energy: -74.285 tors. eta vs tors. theta energy: -73.211 Dist. restrs. and SS energy: -181.800 (S_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: 411 Temperature: 1.350000 Total energy: -1646.908941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.908941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1463.308941 (E_RNA) where: Base-Base interactions energy: -920.448 where: short stacking energy: -415.169 Base-Backbone interact. energy: -0.859 local terms energy: -542.001568 where: bonds (distance) C4'-P energy: -125.255 bonds (distance) P-C4' energy: -139.725 flat angles C4'-P-C4' energy: -124.884 flat angles P-C4'-P energy: -88.783 tors. eta vs tors. theta energy: -63.354 Dist. restrs. and SS energy: -183.600 (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: 412 Temperature: 0.900000 Total energy: -3347.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.981520 (E_RNA) where: Base-Base interactions energy: -2235.563 where: short stacking energy: -932.334 Base-Backbone interact. energy: -3.151 local terms energy: -925.267216 where: bonds (distance) C4'-P energy: -161.043 bonds (distance) P-C4' energy: -176.463 flat angles C4'-P-C4' energy: -200.772 flat angles P-C4'-P energy: -121.461 tors. eta vs tors. theta energy: -265.529 Dist. restrs. and SS energy: -183.600 (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: 412 Temperature: 0.950000 Total energy: -3202.852952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3202.852952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.452952 (E_RNA) where: Base-Base interactions energy: -2180.588 where: short stacking energy: -901.416 Base-Backbone interact. energy: -1.689 local terms energy: -844.175732 where: bonds (distance) C4'-P energy: -149.845 bonds (distance) P-C4' energy: -146.611 flat angles C4'-P-C4' energy: -176.439 flat angles P-C4'-P energy: -118.081 tors. eta vs tors. theta energy: -253.199 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -3097.509838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3097.509838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.309838 (E_RNA) where: Base-Base interactions energy: -2099.817 where: short stacking energy: -852.216 Base-Backbone interact. energy: -1.926 local terms energy: -817.566920 where: bonds (distance) C4'-P energy: -151.385 bonds (distance) P-C4' energy: -151.659 flat angles C4'-P-C4' energy: -179.429 flat angles P-C4'-P energy: -104.774 tors. eta vs tors. theta energy: -230.321 Dist. restrs. and SS energy: -178.200 (S_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: 412 Temperature: 1.050000 Total energy: -3031.749552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.749552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2848.149552 (E_RNA) where: Base-Base interactions energy: -2008.899 where: short stacking energy: -854.876 Base-Backbone interact. energy: -1.289 local terms energy: -837.961989 where: bonds (distance) C4'-P energy: -141.333 bonds (distance) P-C4' energy: -156.734 flat angles C4'-P-C4' energy: -184.979 flat angles P-C4'-P energy: -104.396 tors. eta vs tors. theta energy: -250.518 Dist. restrs. and SS energy: -183.600 (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: 412 Temperature: 1.100000 Total energy: -2797.717931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.717931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.317931 (E_RNA) where: Base-Base interactions energy: -1820.650 where: short stacking energy: -793.997 Base-Backbone interact. energy: 0.548 local terms energy: -801.216233 where: bonds (distance) C4'-P energy: -150.398 bonds (distance) P-C4' energy: -146.982 flat angles C4'-P-C4' energy: -174.613 flat angles P-C4'-P energy: -110.942 tors. eta vs tors. theta energy: -218.281 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2636.479361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.479361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.879361 (E_RNA) where: Base-Base interactions energy: -1704.330 where: short stacking energy: -725.719 Base-Backbone interact. energy: 4.708 local terms energy: -753.257633 where: bonds (distance) C4'-P energy: -135.358 bonds (distance) P-C4' energy: -151.911 flat angles C4'-P-C4' energy: -159.098 flat angles P-C4'-P energy: -110.047 tors. eta vs tors. theta energy: -196.844 Dist. restrs. and SS energy: -183.600 (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: 412 Temperature: 1.200000 Total energy: -2471.861316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.861316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.661316 (E_RNA) where: Base-Base interactions energy: -1630.829 where: short stacking energy: -676.822 Base-Backbone interact. energy: -3.518 local terms energy: -677.314394 where: bonds (distance) C4'-P energy: -105.536 bonds (distance) P-C4' energy: -127.409 flat angles C4'-P-C4' energy: -162.389 flat angles P-C4'-P energy: -115.821 tors. eta vs tors. theta energy: -166.159 Dist. restrs. and SS energy: -160.200 (S_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: 412 Temperature: 1.250000 Total energy: -2101.507124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.507124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.907124 (E_RNA) where: Base-Base interactions energy: -1311.234 where: short stacking energy: -575.834 Base-Backbone interact. energy: -2.081 local terms energy: -604.591698 where: bonds (distance) C4'-P energy: -102.596 bonds (distance) P-C4' energy: -153.350 flat angles C4'-P-C4' energy: -144.652 flat angles P-C4'-P energy: -86.344 tors. eta vs tors. theta energy: -117.650 Dist. restrs. and SS energy: -183.600 (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: 412 Temperature: 1.300000 Total energy: -1844.290955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.290955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.490956 (E_RNA) where: Base-Base interactions energy: -1086.475 where: short stacking energy: -489.565 Base-Backbone interact. energy: 3.126 local terms energy: -579.141531 where: bonds (distance) C4'-P energy: -139.453 bonds (distance) P-C4' energy: -105.050 flat angles C4'-P-C4' energy: -139.699 flat angles P-C4'-P energy: -92.914 tors. eta vs tors. theta energy: -102.025 Dist. restrs. and SS energy: -181.800 (S_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: 412 Temperature: 1.350000 Total energy: -1666.687310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.687310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.087310 (E_RNA) where: Base-Base interactions energy: -949.165 where: short stacking energy: -440.148 Base-Backbone interact. energy: 7.922 local terms energy: -541.843663 where: bonds (distance) C4'-P energy: -129.999 bonds (distance) P-C4' energy: -121.123 flat angles C4'-P-C4' energy: -133.290 flat angles P-C4'-P energy: -90.103 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: -183.600 (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: 413 Temperature: 0.900000 Total energy: -3356.680861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3356.680861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3173.080861 (E_RNA) where: Base-Base interactions energy: -2220.201 where: short stacking energy: -932.465 Base-Backbone interact. energy: -1.342 local terms energy: -951.537257 where: bonds (distance) C4'-P energy: -174.654 bonds (distance) P-C4' energy: -165.733 flat angles C4'-P-C4' energy: -210.792 flat angles P-C4'-P energy: -133.811 tors. eta vs tors. theta energy: -266.546 Dist. restrs. and SS energy: -183.600 (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: 413 Temperature: 0.950000 Total energy: -3187.685320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3187.685320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3007.685320 (E_RNA) where: Base-Base interactions energy: -2150.912 where: short stacking energy: -875.450 Base-Backbone interact. energy: -2.494 local terms energy: -854.279539 where: bonds (distance) C4'-P energy: -160.053 bonds (distance) P-C4' energy: -166.361 flat angles C4'-P-C4' energy: -182.176 flat angles P-C4'-P energy: -112.411 tors. eta vs tors. theta energy: -233.279 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -3142.114826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3142.114826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2965.714826 (E_RNA) where: Base-Base interactions energy: -2092.712 where: short stacking energy: -886.520 Base-Backbone interact. energy: -0.833 local terms energy: -872.170124 where: bonds (distance) C4'-P energy: -138.884 bonds (distance) P-C4' energy: -153.986 flat angles C4'-P-C4' energy: -194.059 flat angles P-C4'-P energy: -124.458 tors. eta vs tors. theta energy: -260.784 Dist. restrs. and SS energy: -176.400 (S_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: 413 Temperature: 1.050000 Total energy: -3017.547899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.547899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.547899 (E_RNA) where: Base-Base interactions energy: -2000.483 where: short stacking energy: -862.416 Base-Backbone interact. energy: -3.161 local terms energy: -842.903657 where: bonds (distance) C4'-P energy: -158.638 bonds (distance) P-C4' energy: -142.974 flat angles C4'-P-C4' energy: -177.367 flat angles P-C4'-P energy: -118.486 tors. eta vs tors. theta energy: -245.439 Dist. restrs. and SS energy: -171.000 (S_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: 413 Temperature: 1.100000 Total energy: -2759.478962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.478962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.078962 (E_RNA) where: Base-Base interactions energy: -1773.730 where: short stacking energy: -750.033 Base-Backbone interact. energy: -2.033 local terms energy: -807.315935 where: bonds (distance) C4'-P energy: -149.992 bonds (distance) P-C4' energy: -148.981 flat angles C4'-P-C4' energy: -173.337 flat angles P-C4'-P energy: -119.519 tors. eta vs tors. theta energy: -215.487 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2645.305204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.305204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.105204 (E_RNA) where: Base-Base interactions energy: -1745.188 where: short stacking energy: -703.265 Base-Backbone interact. energy: 2.665 local terms energy: -715.582169 where: bonds (distance) C4'-P energy: -129.621 bonds (distance) P-C4' energy: -139.269 flat angles C4'-P-C4' energy: -156.402 flat angles P-C4'-P energy: -111.856 tors. eta vs tors. theta energy: -178.434 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -2467.070569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.070569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.270569 (E_RNA) where: Base-Base interactions energy: -1572.567 where: short stacking energy: -677.836 Base-Backbone interact. energy: 0.387 local terms energy: -731.091066 where: bonds (distance) C4'-P energy: -157.623 bonds (distance) P-C4' energy: -149.603 flat angles C4'-P-C4' energy: -159.145 flat angles P-C4'-P energy: -93.152 tors. eta vs tors. theta energy: -171.568 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2103.149499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.149499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.749499 (E_RNA) where: Base-Base interactions energy: -1262.717 where: short stacking energy: -551.550 Base-Backbone interact. energy: -2.709 local terms energy: -652.323543 where: bonds (distance) C4'-P energy: -135.667 bonds (distance) P-C4' energy: -169.500 flat angles C4'-P-C4' energy: -131.565 flat angles P-C4'-P energy: -86.567 tors. eta vs tors. theta energy: -129.024 Dist. restrs. and SS energy: -185.400 (S_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: 413 Temperature: 1.300000 Total energy: -1779.559068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.559068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.359068 (E_RNA) where: Base-Base interactions energy: -1024.903 where: short stacking energy: -476.576 Base-Backbone interact. energy: -0.097 local terms energy: -576.358566 where: bonds (distance) C4'-P energy: -125.636 bonds (distance) P-C4' energy: -119.447 flat angles C4'-P-C4' energy: -146.450 flat angles P-C4'-P energy: -89.122 tors. eta vs tors. theta energy: -95.703 Dist. restrs. and SS energy: -178.200 (S_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: 413 Temperature: 1.350000 Total energy: -1597.230722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.230722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1422.630722 (E_RNA) where: Base-Base interactions energy: -883.995 where: short stacking energy: -423.947 Base-Backbone interact. energy: -0.244 local terms energy: -538.391517 where: bonds (distance) C4'-P energy: -129.413 bonds (distance) P-C4' energy: -131.987 flat angles C4'-P-C4' energy: -116.059 flat angles P-C4'-P energy: -94.430 tors. eta vs tors. theta energy: -66.503 Dist. restrs. and SS energy: -174.600 (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: 414 Temperature: 0.900000 Total energy: -3357.683085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3357.683085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.283085 (E_RNA) where: Base-Base interactions energy: -2244.969 where: short stacking energy: -933.607 Base-Backbone interact. energy: -5.900 local terms energy: -921.413822 where: bonds (distance) C4'-P energy: -160.112 bonds (distance) P-C4' energy: -182.527 flat angles C4'-P-C4' energy: -189.216 flat angles P-C4'-P energy: -121.566 tors. eta vs tors. theta energy: -267.994 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -3191.649099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3191.649099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.449099 (E_RNA) where: Base-Base interactions energy: -2158.507 where: short stacking energy: -902.569 Base-Backbone interact. energy: -4.552 local terms energy: -850.389879 where: bonds (distance) C4'-P energy: -147.524 bonds (distance) P-C4' energy: -159.517 flat angles C4'-P-C4' energy: -186.209 flat angles P-C4'-P energy: -127.346 tors. eta vs tors. theta energy: -229.794 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -3144.478241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.478241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.278241 (E_RNA) where: Base-Base interactions energy: -2109.899 where: short stacking energy: -888.153 Base-Backbone interact. energy: -2.468 local terms energy: -853.911910 where: bonds (distance) C4'-P energy: -147.822 bonds (distance) P-C4' energy: -154.546 flat angles C4'-P-C4' energy: -183.956 flat angles P-C4'-P energy: -120.535 tors. eta vs tors. theta energy: -247.052 Dist. restrs. and SS energy: -178.200 (S_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: 414 Temperature: 1.050000 Total energy: -3046.409136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3046.409136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.209136 (E_RNA) where: Base-Base interactions energy: -2014.853 where: short stacking energy: -847.772 Base-Backbone interact. energy: -4.141 local terms energy: -849.215749 where: bonds (distance) C4'-P energy: -153.109 bonds (distance) P-C4' energy: -144.735 flat angles C4'-P-C4' energy: -188.403 flat angles P-C4'-P energy: -118.936 tors. eta vs tors. theta energy: -244.032 Dist. restrs. and SS energy: -178.200 (S_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: 414 Temperature: 1.100000 Total energy: -2783.163718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.163718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.563718 (E_RNA) where: Base-Base interactions energy: -1804.878 where: short stacking energy: -768.270 Base-Backbone interact. energy: -1.310 local terms energy: -802.375514 where: bonds (distance) C4'-P energy: -152.221 bonds (distance) P-C4' energy: -138.480 flat angles C4'-P-C4' energy: -181.125 flat angles P-C4'-P energy: -126.116 tors. eta vs tors. theta energy: -204.433 Dist. restrs. and SS energy: -174.600 (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: 414 Temperature: 1.150000 Total energy: -2635.537407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.537407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.337407 (E_RNA) where: Base-Base interactions energy: -1708.683 where: short stacking energy: -726.883 Base-Backbone interact. energy: 1.705 local terms energy: -741.358647 where: bonds (distance) C4'-P energy: -152.846 bonds (distance) P-C4' energy: -133.220 flat angles C4'-P-C4' energy: -166.359 flat angles P-C4'-P energy: -97.025 tors. eta vs tors. theta energy: -191.909 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -2421.228093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.228093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.428093 (E_RNA) where: Base-Base interactions energy: -1541.492 where: short stacking energy: -662.007 Base-Backbone interact. energy: -2.214 local terms energy: -713.722025 where: bonds (distance) C4'-P energy: -118.634 bonds (distance) P-C4' energy: -147.937 flat angles C4'-P-C4' energy: -168.126 flat angles P-C4'-P energy: -110.482 tors. eta vs tors. theta energy: -168.542 Dist. restrs. and SS energy: -163.800 (S_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: 414 Temperature: 1.250000 Total energy: -2130.830687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.830687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.430687 (E_RNA) where: Base-Base interactions energy: -1315.727 where: short stacking energy: -573.526 Base-Backbone interact. energy: -1.086 local terms energy: -628.617832 where: bonds (distance) C4'-P energy: -118.721 bonds (distance) P-C4' energy: -150.449 flat angles C4'-P-C4' energy: -144.313 flat angles P-C4'-P energy: -88.992 tors. eta vs tors. theta energy: -126.142 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1836.444966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.444966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.644966 (E_RNA) where: Base-Base interactions energy: -1072.777 where: short stacking energy: -511.318 Base-Backbone interact. energy: 4.326 local terms energy: -586.193277 where: bonds (distance) C4'-P energy: -110.023 bonds (distance) P-C4' energy: -127.858 flat angles C4'-P-C4' energy: -147.955 flat angles P-C4'-P energy: -100.004 tors. eta vs tors. theta energy: -100.353 Dist. restrs. and SS energy: -181.800 (S_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: 414 Temperature: 1.350000 Total energy: -1537.326730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.326730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.926730 (E_RNA) where: Base-Base interactions energy: -863.521 where: short stacking energy: -411.983 Base-Backbone interact. energy: 0.779 local terms energy: -489.184848 where: bonds (distance) C4'-P energy: -108.449 bonds (distance) P-C4' energy: -148.789 flat angles C4'-P-C4' energy: -106.748 flat angles P-C4'-P energy: -71.528 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -3355.610591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3355.610591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.210591 (E_RNA) where: Base-Base interactions energy: -2230.263 where: short stacking energy: -924.780 Base-Backbone interact. energy: -4.780 local terms energy: -935.167293 where: bonds (distance) C4'-P energy: -162.638 bonds (distance) P-C4' energy: -166.429 flat angles C4'-P-C4' energy: -201.129 flat angles P-C4'-P energy: -134.915 tors. eta vs tors. theta energy: -270.056 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -3180.129933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.129933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.729933 (E_RNA) where: Base-Base interactions energy: -2118.053 where: short stacking energy: -884.630 Base-Backbone interact. energy: 1.386 local terms energy: -887.062888 where: bonds (distance) C4'-P energy: -151.257 bonds (distance) P-C4' energy: -162.247 flat angles C4'-P-C4' energy: -197.142 flat angles P-C4'-P energy: -125.701 tors. eta vs tors. theta energy: -250.716 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -3116.130062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3116.130062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.930062 (E_RNA) where: Base-Base interactions energy: -2059.299 where: short stacking energy: -849.952 Base-Backbone interact. energy: -6.047 local terms energy: -872.584017 where: bonds (distance) C4'-P energy: -151.302 bonds (distance) P-C4' energy: -158.896 flat angles C4'-P-C4' energy: -188.156 flat angles P-C4'-P energy: -133.826 tors. eta vs tors. theta energy: -240.404 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -3073.784865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.784865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.384865 (E_RNA) where: Base-Base interactions energy: -2036.850 where: short stacking energy: -870.701 Base-Backbone interact. energy: -3.758 local terms energy: -856.776501 where: bonds (distance) C4'-P energy: -162.307 bonds (distance) P-C4' energy: -126.019 flat angles C4'-P-C4' energy: -181.753 flat angles P-C4'-P energy: -134.778 tors. eta vs tors. theta energy: -251.920 Dist. restrs. and SS energy: -176.400 (S_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: -2770.327342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2770.327342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.127342 (E_RNA) where: Base-Base interactions energy: -1783.898 where: short stacking energy: -764.650 Base-Backbone interact. energy: 0.762 local terms energy: -808.990584 where: bonds (distance) C4'-P energy: -146.897 bonds (distance) P-C4' energy: -164.899 flat angles C4'-P-C4' energy: -160.714 flat angles P-C4'-P energy: -119.591 tors. eta vs tors. theta energy: -216.889 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2688.316823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.316823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.916823 (E_RNA) where: Base-Base interactions energy: -1759.014 where: short stacking energy: -746.286 Base-Backbone interact. energy: -4.624 local terms energy: -739.278042 where: bonds (distance) C4'-P energy: -153.483 bonds (distance) P-C4' energy: -141.545 flat angles C4'-P-C4' energy: -149.576 flat angles P-C4'-P energy: -104.159 tors. eta vs tors. theta energy: -190.515 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2419.507698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.507698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.107698 (E_RNA) where: Base-Base interactions energy: -1559.625 where: short stacking energy: -638.723 Base-Backbone interact. energy: 1.567 local terms energy: -703.050465 where: bonds (distance) C4'-P energy: -129.058 bonds (distance) P-C4' energy: -142.360 flat angles C4'-P-C4' energy: -158.596 flat angles P-C4'-P energy: -108.075 tors. eta vs tors. theta energy: -164.960 Dist. restrs. and SS energy: -158.400 (S_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: -2138.140376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.140376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.940376 (E_RNA) where: Base-Base interactions energy: -1315.822 where: short stacking energy: -606.469 Base-Backbone interact. energy: -0.958 local terms energy: -643.160649 where: bonds (distance) C4'-P energy: -129.146 bonds (distance) P-C4' energy: -140.475 flat angles C4'-P-C4' energy: -136.349 flat angles P-C4'-P energy: -105.027 tors. eta vs tors. theta energy: -132.164 Dist. restrs. and SS energy: -178.200 (S_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: 415 Temperature: 1.300000 Total energy: -1783.805347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.805347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.005347 (E_RNA) where: Base-Base interactions energy: -1064.445 where: short stacking energy: -498.449 Base-Backbone interact. energy: 2.079 local terms energy: -539.639828 where: bonds (distance) C4'-P energy: -113.817 bonds (distance) P-C4' energy: -115.761 flat angles C4'-P-C4' energy: -134.244 flat angles P-C4'-P energy: -81.593 tors. eta vs tors. theta energy: -94.225 Dist. restrs. and SS energy: -181.800 (S_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: 415 Temperature: 1.350000 Total energy: -1565.020891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.020891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1385.020891 (E_RNA) where: Base-Base interactions energy: -877.335 where: short stacking energy: -437.441 Base-Backbone interact. energy: 4.692 local terms energy: -512.377281 where: bonds (distance) C4'-P energy: -126.219 bonds (distance) P-C4' energy: -129.185 flat angles C4'-P-C4' energy: -134.751 flat angles P-C4'-P energy: -56.146 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -3346.786325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3346.786325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.586325 (E_RNA) where: Base-Base interactions energy: -2242.203 where: short stacking energy: -930.426 Base-Backbone interact. energy: -1.636 local terms energy: -915.746998 where: bonds (distance) C4'-P energy: -165.164 bonds (distance) P-C4' energy: -168.820 flat angles C4'-P-C4' energy: -192.526 flat angles P-C4'-P energy: -126.294 tors. eta vs tors. theta energy: -262.943 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -3167.254720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3167.254720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.054720 (E_RNA) where: Base-Base interactions energy: -2119.675 where: short stacking energy: -865.953 Base-Backbone interact. energy: -4.790 local terms energy: -864.589699 where: bonds (distance) C4'-P energy: -153.362 bonds (distance) P-C4' energy: -173.521 flat angles C4'-P-C4' energy: -169.784 flat angles P-C4'-P energy: -125.573 tors. eta vs tors. theta energy: -242.351 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -3154.685730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.685730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.085730 (E_RNA) where: Base-Base interactions energy: -2095.951 where: short stacking energy: -879.441 Base-Backbone interact. energy: 3.040 local terms energy: -887.174612 where: bonds (distance) C4'-P energy: -148.044 bonds (distance) P-C4' energy: -168.326 flat angles C4'-P-C4' energy: -188.112 flat angles P-C4'-P energy: -130.512 tors. eta vs tors. theta energy: -252.180 Dist. restrs. and SS energy: -174.600 (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: 416 Temperature: 1.050000 Total energy: -3047.589780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3047.589780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.789780 (E_RNA) where: Base-Base interactions energy: -2019.869 where: short stacking energy: -869.607 Base-Backbone interact. energy: -3.438 local terms energy: -851.482033 where: bonds (distance) C4'-P energy: -153.436 bonds (distance) P-C4' energy: -151.877 flat angles C4'-P-C4' energy: -177.349 flat angles P-C4'-P energy: -121.169 tors. eta vs tors. theta energy: -247.652 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2844.270702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2844.270702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.670702 (E_RNA) where: Base-Base interactions energy: -1854.846 where: short stacking energy: -764.965 Base-Backbone interact. energy: -1.135 local terms energy: -804.688876 where: bonds (distance) C4'-P energy: -149.542 bonds (distance) P-C4' energy: -157.769 flat angles C4'-P-C4' energy: -182.801 flat angles P-C4'-P energy: -126.768 tors. eta vs tors. theta energy: -187.809 Dist. restrs. and SS energy: -183.600 (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: 416 Temperature: 1.150000 Total energy: -2677.679609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.679609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.479609 (E_RNA) where: Base-Base interactions energy: -1748.428 where: short stacking energy: -740.336 Base-Backbone interact. energy: 0.514 local terms energy: -751.566350 where: bonds (distance) C4'-P energy: -151.242 bonds (distance) P-C4' energy: -140.609 flat angles C4'-P-C4' energy: -165.853 flat angles P-C4'-P energy: -103.346 tors. eta vs tors. theta energy: -190.516 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2393.985890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.985890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.985890 (E_RNA) where: Base-Base interactions energy: -1529.738 where: short stacking energy: -649.769 Base-Backbone interact. energy: -5.418 local terms energy: -696.830655 where: bonds (distance) C4'-P energy: -143.977 bonds (distance) P-C4' energy: -143.106 flat angles C4'-P-C4' energy: -160.671 flat angles P-C4'-P energy: -95.679 tors. eta vs tors. theta energy: -153.397 Dist. restrs. and SS energy: -162.000 (S_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: 416 Temperature: 1.250000 Total energy: -2121.823712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.823712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.823712 (E_RNA) where: Base-Base interactions energy: -1313.458 where: short stacking energy: -578.029 Base-Backbone interact. energy: 3.588 local terms energy: -631.953727 where: bonds (distance) C4'-P energy: -137.306 bonds (distance) P-C4' energy: -128.905 flat angles C4'-P-C4' energy: -148.861 flat angles P-C4'-P energy: -96.779 tors. eta vs tors. theta energy: -120.104 Dist. restrs. and SS energy: -180.000 (S_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: 416 Temperature: 1.300000 Total energy: -1812.957071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.957071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.557071 (E_RNA) where: Base-Base interactions energy: -1018.401 where: short stacking energy: -480.188 Base-Backbone interact. energy: 1.053 local terms energy: -610.208928 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -139.044 flat angles C4'-P-C4' energy: -141.639 flat angles P-C4'-P energy: -95.197 tors. eta vs tors. theta energy: -98.619 Dist. restrs. and SS energy: -185.400 (S_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: 416 Temperature: 1.350000 Total energy: -1567.080008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.080008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1388.880008 (E_RNA) where: Base-Base interactions energy: -874.649 where: short stacking energy: -421.601 Base-Backbone interact. energy: -1.563 local terms energy: -512.668708 where: bonds (distance) C4'-P energy: -125.549 bonds (distance) P-C4' energy: -122.211 flat angles C4'-P-C4' energy: -128.270 flat angles P-C4'-P energy: -59.366 tors. eta vs tors. theta energy: -77.273 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -3323.213594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3323.213594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3137.813594 (E_RNA) where: Base-Base interactions energy: -2213.665 where: short stacking energy: -898.629 Base-Backbone interact. energy: -1.779 local terms energy: -922.369525 where: bonds (distance) C4'-P energy: -163.236 bonds (distance) P-C4' energy: -172.076 flat angles C4'-P-C4' energy: -196.522 flat angles P-C4'-P energy: -131.747 tors. eta vs tors. theta energy: -258.789 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -3188.451523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3188.451523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.451523 (E_RNA) where: Base-Base interactions energy: -2135.031 where: short stacking energy: -890.366 Base-Backbone interact. energy: -5.157 local terms energy: -868.263310 where: bonds (distance) C4'-P energy: -157.019 bonds (distance) P-C4' energy: -155.630 flat angles C4'-P-C4' energy: -193.881 flat angles P-C4'-P energy: -125.557 tors. eta vs tors. theta energy: -236.177 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -3125.018185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3125.018185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.818185 (E_RNA) where: Base-Base interactions energy: -2058.079 where: short stacking energy: -877.288 Base-Backbone interact. energy: -3.698 local terms energy: -885.041836 where: bonds (distance) C4'-P energy: -157.043 bonds (distance) P-C4' energy: -165.752 flat angles C4'-P-C4' energy: -190.495 flat angles P-C4'-P energy: -130.628 tors. eta vs tors. theta energy: -241.124 Dist. restrs. and SS energy: -178.200 (S_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: 417 Temperature: 1.050000 Total energy: -2997.522094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.522094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2828.322094 (E_RNA) where: Base-Base interactions energy: -1999.439 where: short stacking energy: -851.938 Base-Backbone interact. energy: -1.847 local terms energy: -827.035976 where: bonds (distance) C4'-P energy: -145.245 bonds (distance) P-C4' energy: -146.795 flat angles C4'-P-C4' energy: -189.556 flat angles P-C4'-P energy: -117.627 tors. eta vs tors. theta energy: -227.813 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2722.769254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.769254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.569254 (E_RNA) where: Base-Base interactions energy: -1767.843 where: short stacking energy: -714.249 Base-Backbone interact. energy: -4.533 local terms energy: -763.192625 where: bonds (distance) C4'-P energy: -140.426 bonds (distance) P-C4' energy: -148.677 flat angles C4'-P-C4' energy: -176.304 flat angles P-C4'-P energy: -124.579 tors. eta vs tors. theta energy: -173.206 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2700.114547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.114547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.714547 (E_RNA) where: Base-Base interactions energy: -1808.764 where: short stacking energy: -731.795 Base-Backbone interact. energy: -4.038 local terms energy: -710.912090 where: bonds (distance) C4'-P energy: -118.995 bonds (distance) P-C4' energy: -134.072 flat angles C4'-P-C4' energy: -162.616 flat angles P-C4'-P energy: -97.717 tors. eta vs tors. theta energy: -197.513 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2356.536754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.536754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.536754 (E_RNA) where: Base-Base interactions energy: -1485.188 where: short stacking energy: -624.217 Base-Backbone interact. energy: -0.324 local terms energy: -709.024804 where: bonds (distance) C4'-P energy: -153.826 bonds (distance) P-C4' energy: -143.180 flat angles C4'-P-C4' energy: -162.474 flat angles P-C4'-P energy: -99.555 tors. eta vs tors. theta energy: -149.990 Dist. restrs. and SS energy: -162.000 (S_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: 417 Temperature: 1.250000 Total energy: -2278.562969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.562969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.162969 (E_RNA) where: Base-Base interactions energy: -1433.355 where: short stacking energy: -618.666 Base-Backbone interact. energy: 6.873 local terms energy: -666.680792 where: bonds (distance) C4'-P energy: -131.932 bonds (distance) P-C4' energy: -135.592 flat angles C4'-P-C4' energy: -160.270 flat angles P-C4'-P energy: -93.542 tors. eta vs tors. theta energy: -145.345 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1782.181623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.181623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.181623 (E_RNA) where: Base-Base interactions energy: -1006.814 where: short stacking energy: -490.020 Base-Backbone interact. energy: -0.121 local terms energy: -595.247141 where: bonds (distance) C4'-P energy: -136.702 bonds (distance) P-C4' energy: -127.660 flat angles C4'-P-C4' energy: -138.457 flat angles P-C4'-P energy: -83.123 tors. eta vs tors. theta energy: -109.305 Dist. restrs. and SS energy: -180.000 (S_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: 417 Temperature: 1.350000 Total energy: -1583.998686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.998686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1403.998686 (E_RNA) where: Base-Base interactions energy: -890.125 where: short stacking energy: -406.490 Base-Backbone interact. energy: -2.797 local terms energy: -511.076841 where: bonds (distance) C4'-P energy: -102.330 bonds (distance) P-C4' energy: -132.684 flat angles C4'-P-C4' energy: -128.974 flat angles P-C4'-P energy: -83.472 tors. eta vs tors. theta energy: -63.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -3347.343297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.343297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.743297 (E_RNA) where: Base-Base interactions energy: -2216.110 where: short stacking energy: -917.399 Base-Backbone interact. energy: -0.666 local terms energy: -946.966745 where: bonds (distance) C4'-P energy: -174.450 bonds (distance) P-C4' energy: -180.932 flat angles C4'-P-C4' energy: -198.710 flat angles P-C4'-P energy: -128.835 tors. eta vs tors. theta energy: -264.041 Dist. restrs. and SS energy: -183.600 (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: 418 Temperature: 0.950000 Total energy: -3158.276097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.276097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2981.876097 (E_RNA) where: Base-Base interactions energy: -2134.384 where: short stacking energy: -876.085 Base-Backbone interact. energy: -0.440 local terms energy: -847.051987 where: bonds (distance) C4'-P energy: -142.453 bonds (distance) P-C4' energy: -147.550 flat angles C4'-P-C4' energy: -184.406 flat angles P-C4'-P energy: -133.627 tors. eta vs tors. theta energy: -239.015 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -3131.834292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3131.834292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2953.634292 (E_RNA) where: Base-Base interactions energy: -2075.851 where: short stacking energy: -864.828 Base-Backbone interact. energy: 2.298 local terms energy: -880.080644 where: bonds (distance) C4'-P energy: -161.941 bonds (distance) P-C4' energy: -153.844 flat angles C4'-P-C4' energy: -185.783 flat angles P-C4'-P energy: -128.738 tors. eta vs tors. theta energy: -249.775 Dist. restrs. and SS energy: -178.200 (S_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: 418 Temperature: 1.050000 Total energy: -3055.110654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.110654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.910654 (E_RNA) where: Base-Base interactions energy: -2055.410 where: short stacking energy: -864.101 Base-Backbone interact. energy: -4.200 local terms energy: -826.300931 where: bonds (distance) C4'-P energy: -159.331 bonds (distance) P-C4' energy: -159.202 flat angles C4'-P-C4' energy: -167.219 flat angles P-C4'-P energy: -114.749 tors. eta vs tors. theta energy: -225.800 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2799.655786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.655786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.455786 (E_RNA) where: Base-Base interactions energy: -1840.961 where: short stacking energy: -748.402 Base-Backbone interact. energy: -1.629 local terms energy: -778.865786 where: bonds (distance) C4'-P energy: -161.169 bonds (distance) P-C4' energy: -156.790 flat angles C4'-P-C4' energy: -146.271 flat angles P-C4'-P energy: -93.711 tors. eta vs tors. theta energy: -220.924 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2592.311199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.311199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.711199 (E_RNA) where: Base-Base interactions energy: -1695.642 where: short stacking energy: -707.551 Base-Backbone interact. energy: 1.625 local terms energy: -714.694141 where: bonds (distance) C4'-P energy: -133.263 bonds (distance) P-C4' energy: -136.971 flat angles C4'-P-C4' energy: -175.186 flat angles P-C4'-P energy: -107.108 tors. eta vs tors. theta energy: -162.166 Dist. restrs. and SS energy: -183.600 (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: 418 Temperature: 1.200000 Total energy: -2431.502345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.502345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.702345 (E_RNA) where: Base-Base interactions energy: -1572.325 where: short stacking energy: -667.484 Base-Backbone interact. energy: 0.920 local terms energy: -696.296644 where: bonds (distance) C4'-P energy: -140.594 bonds (distance) P-C4' energy: -135.658 flat angles C4'-P-C4' energy: -147.116 flat angles P-C4'-P energy: -107.506 tors. eta vs tors. theta energy: -165.424 Dist. restrs. and SS energy: -163.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2235.110543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.110543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.510543 (E_RNA) where: Base-Base interactions energy: -1387.868 where: short stacking energy: -604.192 Base-Backbone interact. energy: -2.563 local terms energy: -661.079606 where: bonds (distance) C4'-P energy: -146.753 bonds (distance) P-C4' energy: -127.895 flat angles C4'-P-C4' energy: -150.743 flat angles P-C4'-P energy: -89.410 tors. eta vs tors. theta energy: -146.278 Dist. restrs. and SS energy: -183.600 (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: 418 Temperature: 1.300000 Total energy: -1830.148565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.148565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.748565 (E_RNA) where: Base-Base interactions energy: -1044.695 where: short stacking energy: -501.692 Base-Backbone interact. energy: 4.032 local terms energy: -613.085713 where: bonds (distance) C4'-P energy: -134.033 bonds (distance) P-C4' energy: -154.963 flat angles C4'-P-C4' energy: -132.695 flat angles P-C4'-P energy: -88.842 tors. eta vs tors. theta energy: -102.552 Dist. restrs. and SS energy: -176.400 (S_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: 418 Temperature: 1.350000 Total energy: -1553.411642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.411642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1366.211642 (E_RNA) where: Base-Base interactions energy: -885.825 where: short stacking energy: -431.226 Base-Backbone interact. energy: -0.036 local terms energy: -480.351071 where: bonds (distance) C4'-P energy: -125.559 bonds (distance) P-C4' energy: -123.291 flat angles C4'-P-C4' energy: -120.264 flat angles P-C4'-P energy: -66.068 tors. eta vs tors. theta energy: -45.169 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -3327.567606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3327.567606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3142.167606 (E_RNA) where: Base-Base interactions energy: -2211.874 where: short stacking energy: -922.662 Base-Backbone interact. energy: -3.408 local terms energy: -926.886265 where: bonds (distance) C4'-P energy: -174.809 bonds (distance) P-C4' energy: -161.650 flat angles C4'-P-C4' energy: -193.624 flat angles P-C4'-P energy: -131.448 tors. eta vs tors. theta energy: -265.355 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -3181.565984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.565984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.765984 (E_RNA) where: Base-Base interactions energy: -2123.468 where: short stacking energy: -869.107 Base-Backbone interact. energy: 1.775 local terms energy: -887.073373 where: bonds (distance) C4'-P energy: -160.450 bonds (distance) P-C4' energy: -183.345 flat angles C4'-P-C4' energy: -187.311 flat angles P-C4'-P energy: -109.367 tors. eta vs tors. theta energy: -246.600 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -3117.315844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3117.315844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2937.315844 (E_RNA) where: Base-Base interactions energy: -2065.533 where: short stacking energy: -859.923 Base-Backbone interact. energy: -8.608 local terms energy: -863.174123 where: bonds (distance) C4'-P energy: -153.823 bonds (distance) P-C4' energy: -164.147 flat angles C4'-P-C4' energy: -186.810 flat angles P-C4'-P energy: -119.629 tors. eta vs tors. theta energy: -238.765 Dist. restrs. and SS energy: -180.000 (S_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: 419 Temperature: 1.050000 Total energy: -3055.747506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.747506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2877.547506 (E_RNA) where: Base-Base interactions energy: -2013.316 where: short stacking energy: -854.021 Base-Backbone interact. energy: 1.421 local terms energy: -865.652724 where: bonds (distance) C4'-P energy: -149.319 bonds (distance) P-C4' energy: -168.471 flat angles C4'-P-C4' energy: -190.294 flat angles P-C4'-P energy: -115.878 tors. eta vs tors. theta energy: -241.690 Dist. restrs. and SS energy: -178.200 (S_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: 419 Temperature: 1.100000 Total energy: -2796.876993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.876993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.276993 (E_RNA) where: Base-Base interactions energy: -1808.606 where: short stacking energy: -729.754 Base-Backbone interact. energy: -6.320 local terms energy: -807.351276 where: bonds (distance) C4'-P energy: -147.551 bonds (distance) P-C4' energy: -166.605 flat angles C4'-P-C4' energy: -172.414 flat angles P-C4'-P energy: -111.584 tors. eta vs tors. theta energy: -209.197 Dist. restrs. and SS energy: -174.600 (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: 419 Temperature: 1.150000 Total energy: -2577.139601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.139601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.339601 (E_RNA) where: Base-Base interactions energy: -1680.545 where: short stacking energy: -707.377 Base-Backbone interact. energy: 6.129 local terms energy: -720.923962 where: bonds (distance) C4'-P energy: -139.033 bonds (distance) P-C4' energy: -153.449 flat angles C4'-P-C4' energy: -141.576 flat angles P-C4'-P energy: -101.922 tors. eta vs tors. theta energy: -184.945 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2430.041522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.041522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.241522 (E_RNA) where: Base-Base interactions energy: -1581.901 where: short stacking energy: -683.161 Base-Backbone interact. energy: -2.581 local terms energy: -681.759684 where: bonds (distance) C4'-P energy: -130.197 bonds (distance) P-C4' energy: -122.800 flat angles C4'-P-C4' energy: -147.272 flat angles P-C4'-P energy: -114.735 tors. eta vs tors. theta energy: -166.756 Dist. restrs. and SS energy: -163.800 (S_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: 419 Temperature: 1.250000 Total energy: -2273.724215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.724215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.924215 (E_RNA) where: Base-Base interactions energy: -1448.192 where: short stacking energy: -623.252 Base-Backbone interact. energy: 0.732 local terms energy: -644.464743 where: bonds (distance) C4'-P energy: -136.365 bonds (distance) P-C4' energy: -135.857 flat angles C4'-P-C4' energy: -150.590 flat angles P-C4'-P energy: -79.260 tors. eta vs tors. theta energy: -142.393 Dist. restrs. and SS energy: -181.800 (S_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: 419 Temperature: 1.300000 Total energy: -1808.616615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.616615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.016615 (E_RNA) where: Base-Base interactions energy: -1071.681 where: short stacking energy: -483.880 Base-Backbone interact. energy: -0.438 local terms energy: -552.897662 where: bonds (distance) C4'-P energy: -129.852 bonds (distance) P-C4' energy: -134.725 flat angles C4'-P-C4' energy: -119.323 flat angles P-C4'-P energy: -73.287 tors. eta vs tors. theta energy: -95.710 Dist. restrs. and SS energy: -183.600 (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: 419 Temperature: 1.350000 Total energy: -1593.175889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.175889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.775889 (E_RNA) where: Base-Base interactions energy: -888.393 where: short stacking energy: -421.924 Base-Backbone interact. energy: 2.963 local terms energy: -522.345374 where: bonds (distance) C4'-P energy: -127.252 bonds (distance) P-C4' energy: -128.484 flat angles C4'-P-C4' energy: -147.748 flat angles P-C4'-P energy: -59.528 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -3363.588691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3363.588691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.388691 (E_RNA) where: Base-Base interactions energy: -2246.429 where: short stacking energy: -926.759 Base-Backbone interact. energy: -1.355 local terms energy: -928.604132 where: bonds (distance) C4'-P energy: -158.442 bonds (distance) P-C4' energy: -168.933 flat angles C4'-P-C4' energy: -193.550 flat angles P-C4'-P energy: -136.870 tors. eta vs tors. theta energy: -270.810 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -3171.064887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.064887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.664887 (E_RNA) where: Base-Base interactions energy: -2135.232 where: short stacking energy: -874.567 Base-Backbone interact. energy: -3.051 local terms energy: -856.381643 where: bonds (distance) C4'-P energy: -135.978 bonds (distance) P-C4' energy: -177.049 flat angles C4'-P-C4' energy: -171.303 flat angles P-C4'-P energy: -129.050 tors. eta vs tors. theta energy: -243.002 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -3103.712181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3103.712181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2923.712181 (E_RNA) where: Base-Base interactions energy: -2040.443 where: short stacking energy: -831.631 Base-Backbone interact. energy: -3.692 local terms energy: -879.576613 where: bonds (distance) C4'-P energy: -155.257 bonds (distance) P-C4' energy: -169.596 flat angles C4'-P-C4' energy: -185.466 flat angles P-C4'-P energy: -126.412 tors. eta vs tors. theta energy: -242.845 Dist. restrs. and SS energy: -180.000 (S_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: 420 Temperature: 1.050000 Total energy: -3017.857307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3017.857307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.057307 (E_RNA) where: Base-Base interactions energy: -2031.617 where: short stacking energy: -856.202 Base-Backbone interact. energy: -0.199 local terms energy: -813.241298 where: bonds (distance) C4'-P energy: -134.957 bonds (distance) P-C4' energy: -136.225 flat angles C4'-P-C4' energy: -179.146 flat angles P-C4'-P energy: -131.701 tors. eta vs tors. theta energy: -231.212 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2850.596425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2850.596425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.796425 (E_RNA) where: Base-Base interactions energy: -1862.533 where: short stacking energy: -774.240 Base-Backbone interact. energy: -4.872 local terms energy: -810.391318 where: bonds (distance) C4'-P energy: -166.571 bonds (distance) P-C4' energy: -136.452 flat angles C4'-P-C4' energy: -174.666 flat angles P-C4'-P energy: -111.433 tors. eta vs tors. theta energy: -221.269 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2613.150421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.150421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.750421 (E_RNA) where: Base-Base interactions energy: -1723.226 where: short stacking energy: -714.046 Base-Backbone interact. energy: -2.904 local terms energy: -710.620427 where: bonds (distance) C4'-P energy: -147.052 bonds (distance) P-C4' energy: -126.020 flat angles C4'-P-C4' energy: -159.699 flat angles P-C4'-P energy: -105.589 tors. eta vs tors. theta energy: -172.261 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2379.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.476605 (E_RNA) where: Base-Base interactions energy: -1543.999 where: short stacking energy: -636.749 Base-Backbone interact. energy: -3.903 local terms energy: -669.574993 where: bonds (distance) C4'-P energy: -140.990 bonds (distance) P-C4' energy: -143.168 flat angles C4'-P-C4' energy: -148.353 flat angles P-C4'-P energy: -85.810 tors. eta vs tors. theta energy: -151.255 Dist. restrs. and SS energy: -162.000 (S_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: 420 Temperature: 1.250000 Total energy: -2268.232057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.232057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.832057 (E_RNA) where: Base-Base interactions energy: -1418.619 where: short stacking energy: -610.136 Base-Backbone interact. energy: 1.847 local terms energy: -666.060175 where: bonds (distance) C4'-P energy: -131.241 bonds (distance) P-C4' energy: -137.455 flat angles C4'-P-C4' energy: -170.639 flat angles P-C4'-P energy: -78.093 tors. eta vs tors. theta energy: -148.633 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1948.432475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.432475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.232475 (E_RNA) where: Base-Base interactions energy: -1137.939 where: short stacking energy: -511.765 Base-Backbone interact. energy: -2.434 local terms energy: -629.859193 where: bonds (distance) C4'-P energy: -137.955 bonds (distance) P-C4' energy: -139.674 flat angles C4'-P-C4' energy: -160.778 flat angles P-C4'-P energy: -103.676 tors. eta vs tors. theta energy: -87.777 Dist. restrs. and SS energy: -178.200 (S_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: 420 Temperature: 1.350000 Total energy: -1524.662136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.662136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1344.662136 (E_RNA) where: Base-Base interactions energy: -821.672 where: short stacking energy: -396.255 Base-Backbone interact. energy: 0.723 local terms energy: -523.713213 where: bonds (distance) C4'-P energy: -126.967 bonds (distance) P-C4' energy: -132.170 flat angles C4'-P-C4' energy: -143.771 flat angles P-C4'-P energy: -72.339 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -3339.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3339.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.791906 (E_RNA) where: Base-Base interactions energy: -2220.952 where: short stacking energy: -913.570 Base-Backbone interact. energy: -1.007 local terms energy: -931.832976 where: bonds (distance) C4'-P energy: -157.092 bonds (distance) P-C4' energy: -157.830 flat angles C4'-P-C4' energy: -209.095 flat angles P-C4'-P energy: -134.076 tors. eta vs tors. theta energy: -273.739 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -3178.171118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.771118 (E_RNA) where: Base-Base interactions energy: -2154.270 where: short stacking energy: -891.317 Base-Backbone interact. energy: -4.631 local terms energy: -842.869363 where: bonds (distance) C4'-P energy: -157.534 bonds (distance) P-C4' energy: -142.944 flat angles C4'-P-C4' energy: -183.397 flat angles P-C4'-P energy: -131.907 tors. eta vs tors. theta energy: -227.087 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -3140.468445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3140.468445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2964.068445 (E_RNA) where: Base-Base interactions energy: -2110.462 where: short stacking energy: -865.179 Base-Backbone interact. energy: -0.497 local terms energy: -853.109966 where: bonds (distance) C4'-P energy: -154.381 bonds (distance) P-C4' energy: -139.039 flat angles C4'-P-C4' energy: -188.300 flat angles P-C4'-P energy: -128.442 tors. eta vs tors. theta energy: -242.948 Dist. restrs. and SS energy: -176.400 (S_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: 421 Temperature: 1.050000 Total energy: -2998.832638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.832638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.432638 (E_RNA) where: Base-Base interactions energy: -1967.211 where: short stacking energy: -851.815 Base-Backbone interact. energy: -2.100 local terms energy: -862.121691 where: bonds (distance) C4'-P energy: -160.836 bonds (distance) P-C4' energy: -142.068 flat angles C4'-P-C4' energy: -176.495 flat angles P-C4'-P energy: -128.059 tors. eta vs tors. theta energy: -254.663 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2796.467034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2796.467034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.467034 (E_RNA) where: Base-Base interactions energy: -1851.482 where: short stacking energy: -767.967 Base-Backbone interact. energy: -3.820 local terms energy: -761.164698 where: bonds (distance) C4'-P energy: -139.732 bonds (distance) P-C4' energy: -138.426 flat angles C4'-P-C4' energy: -163.339 flat angles P-C4'-P energy: -113.592 tors. eta vs tors. theta energy: -206.076 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2534.822648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.822648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.822648 (E_RNA) where: Base-Base interactions energy: -1646.703 where: short stacking energy: -674.261 Base-Backbone interact. energy: -2.647 local terms energy: -705.472486 where: bonds (distance) C4'-P energy: -130.858 bonds (distance) P-C4' energy: -150.171 flat angles C4'-P-C4' energy: -159.678 flat angles P-C4'-P energy: -101.234 tors. eta vs tors. theta energy: -163.532 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2388.602566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.602566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.002566 (E_RNA) where: Base-Base interactions energy: -1521.688 where: short stacking energy: -650.583 Base-Backbone interact. energy: -2.558 local terms energy: -698.756278 where: bonds (distance) C4'-P energy: -136.298 bonds (distance) P-C4' energy: -146.832 flat angles C4'-P-C4' energy: -159.359 flat angles P-C4'-P energy: -96.921 tors. eta vs tors. theta energy: -159.346 Dist. restrs. and SS energy: -165.600 (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: 421 Temperature: 1.250000 Total energy: -2182.850672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.850672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.050672 (E_RNA) where: Base-Base interactions energy: -1352.516 where: short stacking energy: -573.899 Base-Backbone interact. energy: -0.956 local terms energy: -647.578599 where: bonds (distance) C4'-P energy: -144.112 bonds (distance) P-C4' energy: -139.114 flat angles C4'-P-C4' energy: -144.813 flat angles P-C4'-P energy: -90.874 tors. eta vs tors. theta energy: -128.666 Dist. restrs. and SS energy: -181.800 (S_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: -1994.305465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.305465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.705465 (E_RNA) where: Base-Base interactions energy: -1209.685 where: short stacking energy: -561.964 Base-Backbone interact. energy: 3.137 local terms energy: -604.157407 where: bonds (distance) C4'-P energy: -122.201 bonds (distance) P-C4' energy: -138.839 flat angles C4'-P-C4' energy: -140.765 flat angles P-C4'-P energy: -84.666 tors. eta vs tors. theta energy: -117.686 Dist. restrs. and SS energy: -183.600 (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: 421 Temperature: 1.350000 Total energy: -1484.360715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.360715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.560715 (E_RNA) where: Base-Base interactions energy: -822.547 where: short stacking energy: -398.903 Base-Backbone interact. energy: -2.777 local terms energy: -477.236590 where: bonds (distance) C4'-P energy: -119.697 bonds (distance) P-C4' energy: -112.809 flat angles C4'-P-C4' energy: -138.167 flat angles P-C4'-P energy: -57.455 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -3340.742107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3340.742107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.342107 (E_RNA) where: Base-Base interactions energy: -2239.397 where: short stacking energy: -918.381 Base-Backbone interact. energy: 2.010 local terms energy: -917.955199 where: bonds (distance) C4'-P energy: -154.531 bonds (distance) P-C4' energy: -159.889 flat angles C4'-P-C4' energy: -197.499 flat angles P-C4'-P energy: -130.911 tors. eta vs tors. theta energy: -275.124 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -3154.808958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.808958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.808958 (E_RNA) where: Base-Base interactions energy: -2102.016 where: short stacking energy: -899.315 Base-Backbone interact. energy: -5.432 local terms energy: -867.360542 where: bonds (distance) C4'-P energy: -132.936 bonds (distance) P-C4' energy: -167.770 flat angles C4'-P-C4' energy: -188.877 flat angles P-C4'-P energy: -138.421 tors. eta vs tors. theta energy: -239.357 Dist. restrs. and SS energy: -180.000 (S_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: 422 Temperature: 1.000000 Total energy: -3077.456304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3077.456304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2908.256304 (E_RNA) where: Base-Base interactions energy: -2034.612 where: short stacking energy: -885.721 Base-Backbone interact. energy: -2.802 local terms energy: -870.842249 where: bonds (distance) C4'-P energy: -169.361 bonds (distance) P-C4' energy: -137.702 flat angles C4'-P-C4' energy: -180.878 flat angles P-C4'-P energy: -134.741 tors. eta vs tors. theta energy: -248.161 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -3015.121996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.121996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2836.921996 (E_RNA) where: Base-Base interactions energy: -2005.084 where: short stacking energy: -833.670 Base-Backbone interact. energy: -0.922 local terms energy: -830.916051 where: bonds (distance) C4'-P energy: -141.208 bonds (distance) P-C4' energy: -170.258 flat angles C4'-P-C4' energy: -181.612 flat angles P-C4'-P energy: -106.474 tors. eta vs tors. theta energy: -231.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2818.664651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2818.664651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.664651 (E_RNA) where: Base-Base interactions energy: -1868.768 where: short stacking energy: -779.329 Base-Backbone interact. energy: 5.190 local terms energy: -775.086813 where: bonds (distance) C4'-P energy: -140.628 bonds (distance) P-C4' energy: -149.230 flat angles C4'-P-C4' energy: -155.480 flat angles P-C4'-P energy: -113.839 tors. eta vs tors. theta energy: -215.910 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2622.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.558803 (E_RNA) where: Base-Base interactions energy: -1685.382 where: short stacking energy: -703.646 Base-Backbone interact. energy: -4.004 local terms energy: -749.172981 where: bonds (distance) C4'-P energy: -146.916 bonds (distance) P-C4' energy: -132.766 flat angles C4'-P-C4' energy: -173.763 flat angles P-C4'-P energy: -116.715 tors. eta vs tors. theta energy: -179.013 Dist. restrs. and SS energy: -183.600 (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: 422 Temperature: 1.200000 Total energy: -2392.687166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.687166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.287166 (E_RNA) where: Base-Base interactions energy: -1536.971 where: short stacking energy: -655.739 Base-Backbone interact. energy: -0.734 local terms energy: -696.582578 where: bonds (distance) C4'-P energy: -131.719 bonds (distance) P-C4' energy: -137.457 flat angles C4'-P-C4' energy: -164.111 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -160.850 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2238.347613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.347613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.947613 (E_RNA) where: Base-Base interactions energy: -1359.300 where: short stacking energy: -583.274 Base-Backbone interact. energy: 0.803 local terms energy: -694.451147 where: bonds (distance) C4'-P energy: -148.200 bonds (distance) P-C4' energy: -148.483 flat angles C4'-P-C4' energy: -156.659 flat angles P-C4'-P energy: -79.261 tors. eta vs tors. theta energy: -161.848 Dist. restrs. and SS energy: -185.400 (S_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: 422 Temperature: 1.300000 Total energy: -1973.998883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.998883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.798883 (E_RNA) where: Base-Base interactions energy: -1200.802 where: short stacking energy: -535.235 Base-Backbone interact. energy: -1.097 local terms energy: -584.899905 where: bonds (distance) C4'-P energy: -128.383 bonds (distance) P-C4' energy: -129.223 flat angles C4'-P-C4' energy: -122.566 flat angles P-C4'-P energy: -85.936 tors. eta vs tors. theta energy: -118.792 Dist. restrs. and SS energy: -187.200 (S_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: 422 Temperature: 1.350000 Total energy: -1569.622794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.622794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1386.022794 (E_RNA) where: Base-Base interactions energy: -879.374 where: short stacking energy: -383.114 Base-Backbone interact. energy: -3.481 local terms energy: -503.167550 where: bonds (distance) C4'-P energy: -124.723 bonds (distance) P-C4' energy: -147.575 flat angles C4'-P-C4' energy: -81.492 flat angles P-C4'-P energy: -86.667 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: -183.600 (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: 423 Temperature: 0.900000 Total energy: -3337.819903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3337.819903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.619903 (E_RNA) where: Base-Base interactions energy: -2211.185 where: short stacking energy: -922.515 Base-Backbone interact. energy: -2.998 local terms energy: -936.437625 where: bonds (distance) C4'-P energy: -160.815 bonds (distance) P-C4' energy: -159.411 flat angles C4'-P-C4' energy: -211.633 flat angles P-C4'-P energy: -130.971 tors. eta vs tors. theta energy: -273.608 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3133.046886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3133.046886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2954.846886 (E_RNA) where: Base-Base interactions energy: -2088.584 where: short stacking energy: -841.897 Base-Backbone interact. energy: -1.266 local terms energy: -864.996264 where: bonds (distance) C4'-P energy: -168.603 bonds (distance) P-C4' energy: -170.184 flat angles C4'-P-C4' energy: -185.369 flat angles P-C4'-P energy: -116.968 tors. eta vs tors. theta energy: -223.873 Dist. restrs. and SS energy: -178.200 (S_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: 423 Temperature: 1.000000 Total energy: -3093.450318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3093.450318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2926.050318 (E_RNA) where: Base-Base interactions energy: -2060.624 where: short stacking energy: -870.766 Base-Backbone interact. energy: -2.202 local terms energy: -863.224300 where: bonds (distance) C4'-P energy: -144.720 bonds (distance) P-C4' energy: -169.452 flat angles C4'-P-C4' energy: -172.789 flat angles P-C4'-P energy: -127.196 tors. eta vs tors. theta energy: -249.067 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -3065.925462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.925462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2887.725462 (E_RNA) where: Base-Base interactions energy: -2036.464 where: short stacking energy: -850.020 Base-Backbone interact. energy: -5.373 local terms energy: -845.888391 where: bonds (distance) C4'-P energy: -130.872 bonds (distance) P-C4' energy: -169.279 flat angles C4'-P-C4' energy: -188.113 flat angles P-C4'-P energy: -117.715 tors. eta vs tors. theta energy: -239.910 Dist. restrs. and SS energy: -178.200 (S_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: 423 Temperature: 1.100000 Total energy: -2809.732256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2809.732256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.132256 (E_RNA) where: Base-Base interactions energy: -1832.894 where: short stacking energy: -786.934 Base-Backbone interact. energy: -2.691 local terms energy: -799.547577 where: bonds (distance) C4'-P energy: -158.381 bonds (distance) P-C4' energy: -136.233 flat angles C4'-P-C4' energy: -178.979 flat angles P-C4'-P energy: -115.352 tors. eta vs tors. theta energy: -210.602 Dist. restrs. and SS energy: -174.600 (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: 423 Temperature: 1.150000 Total energy: -2587.936639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.936639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.536639 (E_RNA) where: Base-Base interactions energy: -1709.705 where: short stacking energy: -728.854 Base-Backbone interact. energy: -3.651 local terms energy: -689.180651 where: bonds (distance) C4'-P energy: -127.595 bonds (distance) P-C4' energy: -110.075 flat angles C4'-P-C4' energy: -161.607 flat angles P-C4'-P energy: -99.404 tors. eta vs tors. theta energy: -190.501 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2413.051513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.051513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.651513 (E_RNA) where: Base-Base interactions energy: -1537.519 where: short stacking energy: -637.058 Base-Backbone interact. energy: -3.614 local terms energy: -713.517977 where: bonds (distance) C4'-P energy: -136.761 bonds (distance) P-C4' energy: -146.214 flat angles C4'-P-C4' energy: -153.909 flat angles P-C4'-P energy: -115.671 tors. eta vs tors. theta energy: -160.964 Dist. restrs. and SS energy: -158.400 (S_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: 423 Temperature: 1.250000 Total energy: -2172.389233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.389233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.589233 (E_RNA) where: Base-Base interactions energy: -1362.636 where: short stacking energy: -584.102 Base-Backbone interact. energy: 6.107 local terms energy: -643.060627 where: bonds (distance) C4'-P energy: -132.348 bonds (distance) P-C4' energy: -149.524 flat angles C4'-P-C4' energy: -137.563 flat angles P-C4'-P energy: -90.211 tors. eta vs tors. theta energy: -133.415 Dist. restrs. and SS energy: -172.800 (S_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: 423 Temperature: 1.300000 Total energy: -1852.849155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.849155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.249155 (E_RNA) where: Base-Base interactions energy: -1108.171 where: short stacking energy: -496.192 Base-Backbone interact. energy: 10.739 local terms energy: -571.817010 where: bonds (distance) C4'-P energy: -130.708 bonds (distance) P-C4' energy: -137.327 flat angles C4'-P-C4' energy: -137.719 flat angles P-C4'-P energy: -65.793 tors. eta vs tors. theta energy: -100.269 Dist. restrs. and SS energy: -183.600 (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: 423 Temperature: 1.350000 Total energy: -1574.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.955334 (E_RNA) where: Base-Base interactions energy: -854.227 where: short stacking energy: -410.745 Base-Backbone interact. energy: -3.162 local terms energy: -538.566580 where: bonds (distance) C4'-P energy: -132.101 bonds (distance) P-C4' energy: -133.850 flat angles C4'-P-C4' energy: -141.122 flat angles P-C4'-P energy: -69.758 tors. eta vs tors. theta energy: -61.735 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -3359.423206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3359.423206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.823206 (E_RNA) where: Base-Base interactions energy: -2242.666 where: short stacking energy: -935.895 Base-Backbone interact. energy: -7.060 local terms energy: -926.096769 where: bonds (distance) C4'-P energy: -169.903 bonds (distance) P-C4' energy: -166.756 flat angles C4'-P-C4' energy: -191.525 flat angles P-C4'-P energy: -129.633 tors. eta vs tors. theta energy: -268.279 Dist. restrs. and SS energy: -183.600 (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: 424 Temperature: 0.950000 Total energy: -3144.588035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3144.588035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.388035 (E_RNA) where: Base-Base interactions energy: -2071.210 where: short stacking energy: -865.847 Base-Backbone interact. energy: -3.323 local terms energy: -891.855450 where: bonds (distance) C4'-P energy: -172.941 bonds (distance) P-C4' energy: -160.555 flat angles C4'-P-C4' energy: -167.894 flat angles P-C4'-P energy: -134.867 tors. eta vs tors. theta energy: -255.598 Dist. restrs. and SS energy: -178.200 (S_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: -3063.911992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.911992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2892.911992 (E_RNA) where: Base-Base interactions energy: -2058.883 where: short stacking energy: -861.152 Base-Backbone interact. energy: 5.931 local terms energy: -839.960118 where: bonds (distance) C4'-P energy: -135.188 bonds (distance) P-C4' energy: -155.398 flat angles C4'-P-C4' energy: -168.817 flat angles P-C4'-P energy: -132.858 tors. eta vs tors. theta energy: -247.699 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -3053.197187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.197187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.797187 (E_RNA) where: Base-Base interactions energy: -2042.716 where: short stacking energy: -849.065 Base-Backbone interact. energy: -3.294 local terms energy: -830.786714 where: bonds (distance) C4'-P energy: -121.316 bonds (distance) P-C4' energy: -167.305 flat angles C4'-P-C4' energy: -180.949 flat angles P-C4'-P energy: -129.452 tors. eta vs tors. theta energy: -231.765 Dist. restrs. and SS energy: -176.400 (S_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: 424 Temperature: 1.100000 Total energy: -2810.226058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.226058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.026058 (E_RNA) where: Base-Base interactions energy: -1855.692 where: short stacking energy: -779.349 Base-Backbone interact. energy: -0.567 local terms energy: -775.766651 where: bonds (distance) C4'-P energy: -124.067 bonds (distance) P-C4' energy: -144.425 flat angles C4'-P-C4' energy: -156.132 flat angles P-C4'-P energy: -129.541 tors. eta vs tors. theta energy: -221.602 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2648.667958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.667958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.467958 (E_RNA) where: Base-Base interactions energy: -1727.576 where: short stacking energy: -727.629 Base-Backbone interact. energy: 2.133 local terms energy: -736.024805 where: bonds (distance) C4'-P energy: -139.279 bonds (distance) P-C4' energy: -134.595 flat angles C4'-P-C4' energy: -157.210 flat angles P-C4'-P energy: -115.655 tors. eta vs tors. theta energy: -189.286 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -2330.967075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.167075 (E_RNA) where: Base-Base interactions energy: -1468.877 where: short stacking energy: -640.729 Base-Backbone interact. energy: -0.190 local terms energy: -698.100359 where: bonds (distance) C4'-P energy: -145.661 bonds (distance) P-C4' energy: -128.502 flat angles C4'-P-C4' energy: -145.946 flat angles P-C4'-P energy: -109.430 tors. eta vs tors. theta energy: -168.562 Dist. restrs. and SS energy: -163.800 (S_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: 424 Temperature: 1.250000 Total energy: -1994.297888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.297888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.297888 (E_RNA) where: Base-Base interactions energy: -1224.311 where: short stacking energy: -546.105 Base-Backbone interact. energy: -1.862 local terms energy: -588.125439 where: bonds (distance) C4'-P energy: -129.906 bonds (distance) P-C4' energy: -147.674 flat angles C4'-P-C4' energy: -126.983 flat angles P-C4'-P energy: -68.285 tors. eta vs tors. theta energy: -115.277 Dist. restrs. and SS energy: -180.000 (S_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: -1838.670688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.670688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.470688 (E_RNA) where: Base-Base interactions energy: -1075.278 where: short stacking energy: -490.160 Base-Backbone interact. energy: 0.983 local terms energy: -586.175469 where: bonds (distance) C4'-P energy: -116.210 bonds (distance) P-C4' energy: -134.762 flat angles C4'-P-C4' energy: -156.229 flat angles P-C4'-P energy: -97.986 tors. eta vs tors. theta energy: -80.988 Dist. restrs. and SS energy: -178.200 (S_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: -1605.818313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.818313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1425.818313 (E_RNA) where: Base-Base interactions energy: -910.328 where: short stacking energy: -384.822 Base-Backbone interact. energy: 3.252 local terms energy: -518.742764 where: bonds (distance) C4'-P energy: -126.623 bonds (distance) P-C4' energy: -116.410 flat angles C4'-P-C4' energy: -130.881 flat angles P-C4'-P energy: -84.918 tors. eta vs tors. theta energy: -59.912 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -3308.265855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3308.265855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3128.265855 (E_RNA) where: Base-Base interactions energy: -2217.402 where: short stacking energy: -897.164 Base-Backbone interact. energy: -4.486 local terms energy: -906.377652 where: bonds (distance) C4'-P energy: -165.313 bonds (distance) P-C4' energy: -160.274 flat angles C4'-P-C4' energy: -174.695 flat angles P-C4'-P energy: -142.544 tors. eta vs tors. theta energy: -263.552 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -3169.671430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.671430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.671430 (E_RNA) where: Base-Base interactions energy: -2100.797 where: short stacking energy: -868.880 Base-Backbone interact. energy: -1.341 local terms energy: -887.533569 where: bonds (distance) C4'-P energy: -148.152 bonds (distance) P-C4' energy: -178.872 flat angles C4'-P-C4' energy: -183.833 flat angles P-C4'-P energy: -128.095 tors. eta vs tors. theta energy: -248.581 Dist. restrs. and SS energy: -180.000 (S_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: 425 Temperature: 1.000000 Total energy: -3064.853693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2893.853693 (E_RNA) where: Base-Base interactions energy: -2038.078 where: short stacking energy: -870.164 Base-Backbone interact. energy: -4.585 local terms energy: -851.189831 where: bonds (distance) C4'-P energy: -142.231 bonds (distance) P-C4' energy: -148.870 flat angles C4'-P-C4' energy: -194.073 flat angles P-C4'-P energy: -118.669 tors. eta vs tors. theta energy: -247.347 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -3018.941450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3018.941450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2840.741450 (E_RNA) where: Base-Base interactions energy: -2024.371 where: short stacking energy: -839.838 Base-Backbone interact. energy: 0.785 local terms energy: -817.155170 where: bonds (distance) C4'-P energy: -149.867 bonds (distance) P-C4' energy: -131.423 flat angles C4'-P-C4' energy: -167.196 flat angles P-C4'-P energy: -126.906 tors. eta vs tors. theta energy: -241.764 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2860.306836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2860.306836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.906836 (E_RNA) where: Base-Base interactions energy: -1869.681 where: short stacking energy: -800.605 Base-Backbone interact. energy: -2.119 local terms energy: -812.106567 where: bonds (distance) C4'-P energy: -145.255 bonds (distance) P-C4' energy: -148.774 flat angles C4'-P-C4' energy: -173.635 flat angles P-C4'-P energy: -121.520 tors. eta vs tors. theta energy: -222.922 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2644.227853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.227853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.227853 (E_RNA) where: Base-Base interactions energy: -1728.611 where: short stacking energy: -741.627 Base-Backbone interact. energy: -5.693 local terms energy: -729.923672 where: bonds (distance) C4'-P energy: -127.949 bonds (distance) P-C4' energy: -146.228 flat angles C4'-P-C4' energy: -166.404 flat angles P-C4'-P energy: -94.810 tors. eta vs tors. theta energy: -194.533 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2402.590631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.590631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.190631 (E_RNA) where: Base-Base interactions energy: -1518.570 where: short stacking energy: -663.224 Base-Backbone interact. energy: -1.220 local terms energy: -724.400803 where: bonds (distance) C4'-P energy: -136.890 bonds (distance) P-C4' energy: -128.965 flat angles C4'-P-C4' energy: -161.694 flat angles P-C4'-P energy: -121.161 tors. eta vs tors. theta energy: -175.690 Dist. restrs. and SS energy: -158.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -2051.425545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.425545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.625545 (E_RNA) where: Base-Base interactions energy: -1245.800 where: short stacking energy: -591.749 Base-Backbone interact. energy: -1.871 local terms energy: -621.953900 where: bonds (distance) C4'-P energy: -139.949 bonds (distance) P-C4' energy: -133.087 flat angles C4'-P-C4' energy: -134.751 flat angles P-C4'-P energy: -90.788 tors. eta vs tors. theta energy: -123.379 Dist. restrs. and SS energy: -181.800 (S_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: 425 Temperature: 1.300000 Total energy: -1840.927558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.927558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.927558 (E_RNA) where: Base-Base interactions energy: -1085.685 where: short stacking energy: -468.991 Base-Backbone interact. energy: -3.724 local terms energy: -571.519307 where: bonds (distance) C4'-P energy: -112.895 bonds (distance) P-C4' energy: -130.678 flat angles C4'-P-C4' energy: -147.161 flat angles P-C4'-P energy: -97.424 tors. eta vs tors. theta energy: -83.362 Dist. restrs. and SS energy: -180.000 (S_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: -1641.596288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.596288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.196288 (E_RNA) where: Base-Base interactions energy: -930.263 where: short stacking energy: -433.526 Base-Backbone interact. energy: 9.379 local terms energy: -535.312519 where: bonds (distance) C4'-P energy: -133.941 bonds (distance) P-C4' energy: -129.858 flat angles C4'-P-C4' energy: -145.374 flat angles P-C4'-P energy: -71.148 tors. eta vs tors. theta energy: -54.992 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -3368.744651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3368.744651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.344651 (E_RNA) where: Base-Base interactions energy: -2262.088 where: short stacking energy: -933.294 Base-Backbone interact. energy: -3.477 local terms energy: -917.779750 where: bonds (distance) C4'-P energy: -165.369 bonds (distance) P-C4' energy: -162.606 flat angles C4'-P-C4' energy: -183.631 flat angles P-C4'-P energy: -137.631 tors. eta vs tors. theta energy: -268.543 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -3179.704312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.704312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.504312 (E_RNA) where: Base-Base interactions energy: -2124.528 where: short stacking energy: -886.414 Base-Backbone interact. energy: -1.421 local terms energy: -875.555418 where: bonds (distance) C4'-P energy: -154.672 bonds (distance) P-C4' energy: -169.296 flat angles C4'-P-C4' energy: -184.048 flat angles P-C4'-P energy: -120.178 tors. eta vs tors. theta energy: -247.362 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -3098.134285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.134285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2919.934285 (E_RNA) where: Base-Base interactions energy: -2070.945 where: short stacking energy: -885.203 Base-Backbone interact. energy: -2.346 local terms energy: -846.643394 where: bonds (distance) C4'-P energy: -163.753 bonds (distance) P-C4' energy: -139.568 flat angles C4'-P-C4' energy: -182.596 flat angles P-C4'-P energy: -118.893 tors. eta vs tors. theta energy: -241.834 Dist. restrs. and SS energy: -178.200 (S_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: 426 Temperature: 1.050000 Total energy: -2993.705477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.705477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.705477 (E_RNA) where: Base-Base interactions energy: -1998.102 where: short stacking energy: -839.786 Base-Backbone interact. energy: -1.929 local terms energy: -822.674813 where: bonds (distance) C4'-P energy: -140.790 bonds (distance) P-C4' energy: -141.962 flat angles C4'-P-C4' energy: -180.976 flat angles P-C4'-P energy: -116.745 tors. eta vs tors. theta energy: -242.201 Dist. restrs. and SS energy: -171.000 (S_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: 426 Temperature: 1.100000 Total energy: -2831.560224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.560224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.160224 (E_RNA) where: Base-Base interactions energy: -1868.707 where: short stacking energy: -772.024 Base-Backbone interact. energy: -3.217 local terms energy: -783.235990 where: bonds (distance) C4'-P energy: -159.992 bonds (distance) P-C4' energy: -128.564 flat angles C4'-P-C4' energy: -169.981 flat angles P-C4'-P energy: -119.983 tors. eta vs tors. theta energy: -204.715 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2628.240365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.240365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.040365 (E_RNA) where: Base-Base interactions energy: -1688.381 where: short stacking energy: -720.355 Base-Backbone interact. energy: -2.306 local terms energy: -750.353343 where: bonds (distance) C4'-P energy: -136.783 bonds (distance) P-C4' energy: -157.615 flat angles C4'-P-C4' energy: -163.936 flat angles P-C4'-P energy: -115.770 tors. eta vs tors. theta energy: -176.250 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -2392.427365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.427365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.427365 (E_RNA) where: Base-Base interactions energy: -1510.008 where: short stacking energy: -642.610 Base-Backbone interact. energy: -0.757 local terms energy: -719.662318 where: bonds (distance) C4'-P energy: -139.891 bonds (distance) P-C4' energy: -161.092 flat angles C4'-P-C4' energy: -142.749 flat angles P-C4'-P energy: -109.281 tors. eta vs tors. theta energy: -166.650 Dist. restrs. and SS energy: -162.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2121.539449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.539449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.139449 (E_RNA) where: Base-Base interactions energy: -1284.211 where: short stacking energy: -586.081 Base-Backbone interact. energy: -5.215 local terms energy: -655.713188 where: bonds (distance) C4'-P energy: -145.639 bonds (distance) P-C4' energy: -143.598 flat angles C4'-P-C4' energy: -136.391 flat angles P-C4'-P energy: -86.854 tors. eta vs tors. theta energy: -143.231 Dist. restrs. and SS energy: -176.400 (S_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: 426 Temperature: 1.300000 Total energy: -1951.462190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.462190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.062190 (E_RNA) where: Base-Base interactions energy: -1174.972 where: short stacking energy: -521.950 Base-Backbone interact. energy: 4.757 local terms energy: -595.846756 where: bonds (distance) C4'-P energy: -121.548 bonds (distance) P-C4' energy: -132.893 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -83.754 tors. eta vs tors. theta energy: -107.984 Dist. restrs. and SS energy: -185.400 (S_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: 426 Temperature: 1.350000 Total energy: -1576.614089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.614089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.214089 (E_RNA) where: Base-Base interactions energy: -918.456 where: short stacking energy: -444.046 Base-Backbone interact. energy: -0.617 local terms energy: -472.141016 where: bonds (distance) C4'-P energy: -125.154 bonds (distance) P-C4' energy: -119.009 flat angles C4'-P-C4' energy: -107.679 flat angles P-C4'-P energy: -48.887 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -3349.332705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3349.332705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.732705 (E_RNA) where: Base-Base interactions energy: -2261.527 where: short stacking energy: -932.949 Base-Backbone interact. energy: -1.075 local terms energy: -903.131235 where: bonds (distance) C4'-P energy: -171.122 bonds (distance) P-C4' energy: -158.292 flat angles C4'-P-C4' energy: -189.300 flat angles P-C4'-P energy: -123.120 tors. eta vs tors. theta energy: -261.297 Dist. restrs. and SS energy: -183.600 (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: 427 Temperature: 0.950000 Total energy: -3169.100567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.100567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2992.700567 (E_RNA) where: Base-Base interactions energy: -2128.167 where: short stacking energy: -892.776 Base-Backbone interact. energy: 1.410 local terms energy: -865.943662 where: bonds (distance) C4'-P energy: -144.174 bonds (distance) P-C4' energy: -160.336 flat angles C4'-P-C4' energy: -176.403 flat angles P-C4'-P energy: -127.130 tors. eta vs tors. theta energy: -257.899 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -3098.726328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.726328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.126328 (E_RNA) where: Base-Base interactions energy: -2078.271 where: short stacking energy: -887.519 Base-Backbone interact. energy: 1.603 local terms energy: -847.457845 where: bonds (distance) C4'-P energy: -152.883 bonds (distance) P-C4' energy: -150.439 flat angles C4'-P-C4' energy: -182.741 flat angles P-C4'-P energy: -115.294 tors. eta vs tors. theta energy: -246.101 Dist. restrs. and SS energy: -174.600 (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: 427 Temperature: 1.050000 Total energy: -3015.264107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3015.264107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2846.064107 (E_RNA) where: Base-Base interactions energy: -2025.058 where: short stacking energy: -843.040 Base-Backbone interact. energy: 1.781 local terms energy: -822.786794 where: bonds (distance) C4'-P energy: -163.391 bonds (distance) P-C4' energy: -122.318 flat angles C4'-P-C4' energy: -182.408 flat angles P-C4'-P energy: -116.012 tors. eta vs tors. theta energy: -238.658 Dist. restrs. and SS energy: -169.200 (S_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: -2843.392259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.392259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.192259 (E_RNA) where: Base-Base interactions energy: -1870.627 where: short stacking energy: -788.170 Base-Backbone interact. energy: -3.284 local terms energy: -791.280805 where: bonds (distance) C4'-P energy: -134.045 bonds (distance) P-C4' energy: -152.241 flat angles C4'-P-C4' energy: -178.004 flat angles P-C4'-P energy: -116.268 tors. eta vs tors. theta energy: -210.722 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2595.475266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.475266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.475266 (E_RNA) where: Base-Base interactions energy: -1667.828 where: short stacking energy: -707.643 Base-Backbone interact. energy: -0.769 local terms energy: -746.878277 where: bonds (distance) C4'-P energy: -143.879 bonds (distance) P-C4' energy: -151.676 flat angles C4'-P-C4' energy: -169.127 flat angles P-C4'-P energy: -100.611 tors. eta vs tors. theta energy: -181.586 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2434.107271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.107271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.907271 (E_RNA) where: Base-Base interactions energy: -1553.121 where: short stacking energy: -688.139 Base-Backbone interact. energy: 2.786 local terms energy: -723.572312 where: bonds (distance) C4'-P energy: -129.469 bonds (distance) P-C4' energy: -154.662 flat angles C4'-P-C4' energy: -146.129 flat angles P-C4'-P energy: -102.571 tors. eta vs tors. theta energy: -190.742 Dist. restrs. and SS energy: -160.200 (S_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: 427 Temperature: 1.250000 Total energy: -2090.635864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.635864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.035864 (E_RNA) where: Base-Base interactions energy: -1280.409 where: short stacking energy: -558.621 Base-Backbone interact. energy: -1.457 local terms energy: -625.169594 where: bonds (distance) C4'-P energy: -122.550 bonds (distance) P-C4' energy: -123.580 flat angles C4'-P-C4' energy: -163.764 flat angles P-C4'-P energy: -101.735 tors. eta vs tors. theta energy: -113.539 Dist. restrs. and SS energy: -183.600 (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: 427 Temperature: 1.300000 Total energy: -1901.861027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.861027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.261027 (E_RNA) where: Base-Base interactions energy: -1135.984 where: short stacking energy: -501.847 Base-Backbone interact. energy: 2.979 local terms energy: -585.255670 where: bonds (distance) C4'-P energy: -144.528 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -132.212 flat angles P-C4'-P energy: -87.930 tors. eta vs tors. theta energy: -92.304 Dist. restrs. and SS energy: -183.600 (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: 427 Temperature: 1.350000 Total energy: -1582.240397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.240397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1407.640397 (E_RNA) where: Base-Base interactions energy: -845.125 where: short stacking energy: -379.929 Base-Backbone interact. energy: -2.657 local terms energy: -559.857874 where: bonds (distance) C4'-P energy: -153.085 bonds (distance) P-C4' energy: -146.661 flat angles C4'-P-C4' energy: -124.127 flat angles P-C4'-P energy: -87.845 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: -174.600 (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: 428 Temperature: 0.900000 Total energy: -3343.445225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3343.445225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.245225 (E_RNA) where: Base-Base interactions energy: -2224.251 where: short stacking energy: -925.978 Base-Backbone interact. energy: -1.736 local terms energy: -930.257639 where: bonds (distance) C4'-P energy: -166.770 bonds (distance) P-C4' energy: -171.586 flat angles C4'-P-C4' energy: -182.984 flat angles P-C4'-P energy: -132.276 tors. eta vs tors. theta energy: -276.642 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3178.460216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.460216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3002.060216 (E_RNA) where: Base-Base interactions energy: -2142.845 where: short stacking energy: -881.540 Base-Backbone interact. energy: -6.363 local terms energy: -852.851753 where: bonds (distance) C4'-P energy: -146.944 bonds (distance) P-C4' energy: -158.525 flat angles C4'-P-C4' energy: -183.090 flat angles P-C4'-P energy: -128.965 tors. eta vs tors. theta energy: -235.328 Dist. restrs. and SS energy: -176.400 (S_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: -3129.750519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3129.750519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2956.950519 (E_RNA) where: Base-Base interactions energy: -2092.300 where: short stacking energy: -863.589 Base-Backbone interact. energy: -3.846 local terms energy: -860.804473 where: bonds (distance) C4'-P energy: -153.692 bonds (distance) P-C4' energy: -157.677 flat angles C4'-P-C4' energy: -182.678 flat angles P-C4'-P energy: -116.901 tors. eta vs tors. theta energy: -249.856 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -3058.815615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3058.815615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2880.615615 (E_RNA) where: Base-Base interactions energy: -2033.799 where: short stacking energy: -836.920 Base-Backbone interact. energy: -4.825 local terms energy: -841.991227 where: bonds (distance) C4'-P energy: -142.426 bonds (distance) P-C4' energy: -140.144 flat angles C4'-P-C4' energy: -187.696 flat angles P-C4'-P energy: -132.937 tors. eta vs tors. theta energy: -238.790 Dist. restrs. and SS energy: -178.200 (S_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: 428 Temperature: 1.100000 Total energy: -2827.959196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2827.959196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.559196 (E_RNA) where: Base-Base interactions energy: -1877.257 where: short stacking energy: -801.015 Base-Backbone interact. energy: 8.609 local terms energy: -782.911038 where: bonds (distance) C4'-P energy: -136.253 bonds (distance) P-C4' energy: -152.006 flat angles C4'-P-C4' energy: -173.540 flat angles P-C4'-P energy: -104.866 tors. eta vs tors. theta energy: -216.247 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2563.633612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.633612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.433612 (E_RNA) where: Base-Base interactions energy: -1646.695 where: short stacking energy: -703.485 Base-Backbone interact. energy: -4.494 local terms energy: -734.244689 where: bonds (distance) C4'-P energy: -131.194 bonds (distance) P-C4' energy: -173.142 flat angles C4'-P-C4' energy: -144.773 flat angles P-C4'-P energy: -110.677 tors. eta vs tors. theta energy: -174.459 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2415.731001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.731001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.531001 (E_RNA) where: Base-Base interactions energy: -1542.595 where: short stacking energy: -638.193 Base-Backbone interact. energy: 1.266 local terms energy: -714.201289 where: bonds (distance) C4'-P energy: -133.790 bonds (distance) P-C4' energy: -143.775 flat angles C4'-P-C4' energy: -169.151 flat angles P-C4'-P energy: -99.669 tors. eta vs tors. theta energy: -167.817 Dist. restrs. and SS energy: -160.200 (S_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: 428 Temperature: 1.250000 Total energy: -2063.804356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.804356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.404356 (E_RNA) where: Base-Base interactions energy: -1230.992 where: short stacking energy: -550.603 Base-Backbone interact. energy: 0.340 local terms energy: -647.753182 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -150.214 flat angles C4'-P-C4' energy: -147.755 flat angles P-C4'-P energy: -103.150 tors. eta vs tors. theta energy: -107.547 Dist. restrs. and SS energy: -185.400 (S_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: 428 Temperature: 1.300000 Total energy: -1876.506902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.506902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.706902 (E_RNA) where: Base-Base interactions energy: -1116.175 where: short stacking energy: -497.596 Base-Backbone interact. energy: 1.923 local terms energy: -580.455000 where: bonds (distance) C4'-P energy: -134.901 bonds (distance) P-C4' energy: -125.406 flat angles C4'-P-C4' energy: -141.012 flat angles P-C4'-P energy: -75.356 tors. eta vs tors. theta energy: -103.780 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1521.898879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.898879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.698879 (E_RNA) where: Base-Base interactions energy: -826.928 where: short stacking energy: -397.514 Base-Backbone interact. energy: 7.958 local terms energy: -515.728827 where: bonds (distance) C4'-P energy: -126.594 bonds (distance) P-C4' energy: -151.871 flat angles C4'-P-C4' energy: -122.373 flat angles P-C4'-P energy: -70.141 tors. eta vs tors. theta energy: -44.749 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -3345.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3345.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.129863 (E_RNA) where: Base-Base interactions energy: -2212.404 where: short stacking energy: -927.870 Base-Backbone interact. energy: -4.308 local terms energy: -943.417497 where: bonds (distance) C4'-P energy: -177.635 bonds (distance) P-C4' energy: -165.482 flat angles C4'-P-C4' energy: -205.886 flat angles P-C4'-P energy: -129.813 tors. eta vs tors. theta energy: -264.602 Dist. restrs. and SS energy: -185.400 (S_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: -3165.912058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3165.912058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.912058 (E_RNA) where: Base-Base interactions energy: -2080.312 where: short stacking energy: -895.494 Base-Backbone interact. energy: -2.548 local terms energy: -912.051668 where: bonds (distance) C4'-P energy: -159.386 bonds (distance) P-C4' energy: -184.351 flat angles C4'-P-C4' energy: -189.305 flat angles P-C4'-P energy: -121.155 tors. eta vs tors. theta energy: -257.855 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -3113.985999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.985999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.985999 (E_RNA) where: Base-Base interactions energy: -2090.515 where: short stacking energy: -861.619 Base-Backbone interact. energy: -2.225 local terms energy: -841.245573 where: bonds (distance) C4'-P energy: -149.196 bonds (distance) P-C4' energy: -155.790 flat angles C4'-P-C4' energy: -184.554 flat angles P-C4'-P energy: -110.725 tors. eta vs tors. theta energy: -240.981 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -3048.452005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3048.452005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.452005 (E_RNA) where: Base-Base interactions energy: -2041.249 where: short stacking energy: -829.806 Base-Backbone interact. energy: -0.512 local terms energy: -826.690917 where: bonds (distance) C4'-P energy: -144.323 bonds (distance) P-C4' energy: -150.475 flat angles C4'-P-C4' energy: -186.549 flat angles P-C4'-P energy: -117.085 tors. eta vs tors. theta energy: -228.260 Dist. restrs. and SS energy: -180.000 (S_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: 429 Temperature: 1.100000 Total energy: -2824.997496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.997496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.997496 (E_RNA) where: Base-Base interactions energy: -1862.968 where: short stacking energy: -774.348 Base-Backbone interact. energy: -6.178 local terms energy: -775.851650 where: bonds (distance) C4'-P energy: -135.646 bonds (distance) P-C4' energy: -152.293 flat angles C4'-P-C4' energy: -162.723 flat angles P-C4'-P energy: -100.523 tors. eta vs tors. theta energy: -224.665 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2561.238237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.238237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.638237 (E_RNA) where: Base-Base interactions energy: -1627.557 where: short stacking energy: -695.129 Base-Backbone interact. energy: -1.156 local terms energy: -748.924875 where: bonds (distance) C4'-P energy: -155.805 bonds (distance) P-C4' energy: -166.595 flat angles C4'-P-C4' energy: -154.796 flat angles P-C4'-P energy: -95.398 tors. eta vs tors. theta energy: -176.330 Dist. restrs. and SS energy: -183.600 (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: 429 Temperature: 1.200000 Total energy: -2395.767818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.767818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.767818 (E_RNA) where: Base-Base interactions energy: -1508.562 where: short stacking energy: -638.943 Base-Backbone interact. energy: 0.176 local terms energy: -725.381491 where: bonds (distance) C4'-P energy: -139.431 bonds (distance) P-C4' energy: -159.960 flat angles C4'-P-C4' energy: -166.673 flat angles P-C4'-P energy: -85.410 tors. eta vs tors. theta energy: -173.907 Dist. restrs. and SS energy: -162.000 (S_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: 429 Temperature: 1.250000 Total energy: -2098.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.949651 (E_RNA) where: Base-Base interactions energy: -1241.193 where: short stacking energy: -568.829 Base-Backbone interact. energy: 0.746 local terms energy: -676.503065 where: bonds (distance) C4'-P energy: -138.469 bonds (distance) P-C4' energy: -150.175 flat angles C4'-P-C4' energy: -152.467 flat angles P-C4'-P energy: -99.134 tors. eta vs tors. theta energy: -136.258 Dist. restrs. and SS energy: -181.800 (S_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: 429 Temperature: 1.300000 Total energy: -1959.599801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.599801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.999801 (E_RNA) where: Base-Base interactions energy: -1184.647 where: short stacking energy: -517.359 Base-Backbone interact. energy: 1.818 local terms energy: -593.170766 where: bonds (distance) C4'-P energy: -115.344 bonds (distance) P-C4' energy: -142.837 flat angles C4'-P-C4' energy: -138.125 flat angles P-C4'-P energy: -91.424 tors. eta vs tors. theta energy: -105.441 Dist. restrs. and SS energy: -183.600 (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: 429 Temperature: 1.350000 Total energy: -1519.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1519.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1334.383080 (E_RNA) where: Base-Base interactions energy: -832.796 where: short stacking energy: -392.206 Base-Backbone interact. energy: -2.895 local terms energy: -498.691367 where: bonds (distance) C4'-P energy: -112.486 bonds (distance) P-C4' energy: -136.063 flat angles C4'-P-C4' energy: -121.534 flat angles P-C4'-P energy: -71.160 tors. eta vs tors. theta energy: -57.448 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -3350.714437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3350.714437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.514437 (E_RNA) where: Base-Base interactions energy: -2227.576 where: short stacking energy: -929.275 Base-Backbone interact. energy: -3.193 local terms energy: -932.745380 where: bonds (distance) C4'-P energy: -174.622 bonds (distance) P-C4' energy: -151.861 flat angles C4'-P-C4' energy: -204.964 flat angles P-C4'-P energy: -124.841 tors. eta vs tors. theta energy: -276.457 Dist. restrs. and SS energy: -187.200 (S_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: 430 Temperature: 0.950000 Total energy: -3155.545827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.545827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.745827 (E_RNA) where: Base-Base interactions energy: -2100.517 where: short stacking energy: -903.364 Base-Backbone interact. energy: -4.044 local terms energy: -878.184154 where: bonds (distance) C4'-P energy: -157.231 bonds (distance) P-C4' energy: -147.156 flat angles C4'-P-C4' energy: -195.914 flat angles P-C4'-P energy: -123.187 tors. eta vs tors. theta energy: -254.696 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -3119.866618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3119.866618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2939.866618 (E_RNA) where: Base-Base interactions energy: -2080.809 where: short stacking energy: -879.351 Base-Backbone interact. energy: -6.210 local terms energy: -852.847454 where: bonds (distance) C4'-P energy: -143.986 bonds (distance) P-C4' energy: -152.210 flat angles C4'-P-C4' energy: -190.137 flat angles P-C4'-P energy: -121.397 tors. eta vs tors. theta energy: -245.117 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2987.872924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.872924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2818.672924 (E_RNA) where: Base-Base interactions energy: -1960.134 where: short stacking energy: -799.314 Base-Backbone interact. energy: 0.548 local terms energy: -859.086842 where: bonds (distance) C4'-P energy: -157.254 bonds (distance) P-C4' energy: -163.962 flat angles C4'-P-C4' energy: -180.192 flat angles P-C4'-P energy: -130.515 tors. eta vs tors. theta energy: -227.164 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2794.307401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2794.307401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.307401 (E_RNA) where: Base-Base interactions energy: -1832.987 where: short stacking energy: -729.008 Base-Backbone interact. energy: -1.993 local terms energy: -779.326605 where: bonds (distance) C4'-P energy: -126.746 bonds (distance) P-C4' energy: -156.023 flat angles C4'-P-C4' energy: -178.248 flat angles P-C4'-P energy: -112.230 tors. eta vs tors. theta energy: -206.080 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2600.455657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.455657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.055657 (E_RNA) where: Base-Base interactions energy: -1704.693 where: short stacking energy: -744.253 Base-Backbone interact. energy: -3.276 local terms energy: -707.086573 where: bonds (distance) C4'-P energy: -126.464 bonds (distance) P-C4' energy: -130.787 flat angles C4'-P-C4' energy: -150.724 flat angles P-C4'-P energy: -112.141 tors. eta vs tors. theta energy: -186.971 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2441.725699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.725699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.925699 (E_RNA) where: Base-Base interactions energy: -1570.004 where: short stacking energy: -680.047 Base-Backbone interact. energy: -4.179 local terms energy: -703.743019 where: bonds (distance) C4'-P energy: -149.994 bonds (distance) P-C4' energy: -132.008 flat angles C4'-P-C4' energy: -161.968 flat angles P-C4'-P energy: -104.697 tors. eta vs tors. theta energy: -155.076 Dist. restrs. and SS energy: -163.800 (S_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: 430 Temperature: 1.250000 Total energy: -2050.430074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.430074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.830074 (E_RNA) where: Base-Base interactions energy: -1231.235 where: short stacking energy: -530.179 Base-Backbone interact. energy: -3.343 local terms energy: -632.251875 where: bonds (distance) C4'-P energy: -140.195 bonds (distance) P-C4' energy: -146.439 flat angles C4'-P-C4' energy: -131.664 flat angles P-C4'-P energy: -94.142 tors. eta vs tors. theta energy: -119.811 Dist. restrs. and SS energy: -183.600 (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: 430 Temperature: 1.300000 Total energy: -1852.693229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.693229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.293229 (E_RNA) where: Base-Base interactions energy: -1075.920 where: short stacking energy: -495.873 Base-Backbone interact. energy: 1.818 local terms energy: -593.191159 where: bonds (distance) C4'-P energy: -120.487 bonds (distance) P-C4' energy: -159.058 flat angles C4'-P-C4' energy: -130.635 flat angles P-C4'-P energy: -78.542 tors. eta vs tors. theta energy: -104.470 Dist. restrs. and SS energy: -185.400 (S_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: 430 Temperature: 1.350000 Total energy: -1511.846767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1330.046767 (E_RNA) where: Base-Base interactions energy: -808.774 where: short stacking energy: -389.513 Base-Backbone interact. energy: 1.938 local terms energy: -523.210610 where: bonds (distance) C4'-P energy: -138.611 bonds (distance) P-C4' energy: -125.730 flat angles C4'-P-C4' energy: -130.611 flat angles P-C4'-P energy: -61.723 tors. eta vs tors. theta energy: -66.535 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -3347.285892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.285892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.085892 (E_RNA) where: Base-Base interactions energy: -2242.037 where: short stacking energy: -924.740 Base-Backbone interact. energy: -4.667 local terms energy: -913.381851 where: bonds (distance) C4'-P energy: -152.927 bonds (distance) P-C4' energy: -149.349 flat angles C4'-P-C4' energy: -194.984 flat angles P-C4'-P energy: -147.531 tors. eta vs tors. theta energy: -268.591 Dist. restrs. and SS energy: -187.200 (S_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: 431 Temperature: 0.950000 Total energy: -3183.150826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3183.150826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3010.350826 (E_RNA) where: Base-Base interactions energy: -2146.595 where: short stacking energy: -895.649 Base-Backbone interact. energy: -0.692 local terms energy: -863.063871 where: bonds (distance) C4'-P energy: -151.414 bonds (distance) P-C4' energy: -154.325 flat angles C4'-P-C4' energy: -186.397 flat angles P-C4'-P energy: -115.161 tors. eta vs tors. theta energy: -255.767 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -3147.682596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.682596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2967.682596 (E_RNA) where: Base-Base interactions energy: -2108.540 where: short stacking energy: -875.686 Base-Backbone interact. energy: -5.291 local terms energy: -853.851821 where: bonds (distance) C4'-P energy: -153.834 bonds (distance) P-C4' energy: -155.871 flat angles C4'-P-C4' energy: -181.614 flat angles P-C4'-P energy: -125.311 tors. eta vs tors. theta energy: -237.222 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2997.282679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.282679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2819.082679 (E_RNA) where: Base-Base interactions energy: -1977.295 where: short stacking energy: -814.702 Base-Backbone interact. energy: -4.277 local terms energy: -837.510768 where: bonds (distance) C4'-P energy: -163.868 bonds (distance) P-C4' energy: -144.545 flat angles C4'-P-C4' energy: -181.381 flat angles P-C4'-P energy: -109.668 tors. eta vs tors. theta energy: -238.048 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2801.321310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.321310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.321310 (E_RNA) where: Base-Base interactions energy: -1827.404 where: short stacking energy: -761.361 Base-Backbone interact. energy: -3.505 local terms energy: -790.412024 where: bonds (distance) C4'-P energy: -157.860 bonds (distance) P-C4' energy: -143.060 flat angles C4'-P-C4' energy: -168.694 flat angles P-C4'-P energy: -109.000 tors. eta vs tors. theta energy: -211.797 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2558.291140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.291140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.891140 (E_RNA) where: Base-Base interactions energy: -1606.831 where: short stacking energy: -705.762 Base-Backbone interact. energy: 0.801 local terms energy: -766.861102 where: bonds (distance) C4'-P energy: -153.473 bonds (distance) P-C4' energy: -155.120 flat angles C4'-P-C4' energy: -155.574 flat angles P-C4'-P energy: -115.772 tors. eta vs tors. theta energy: -186.922 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -2338.051664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.051664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.851664 (E_RNA) where: Base-Base interactions energy: -1456.674 where: short stacking energy: -647.791 Base-Backbone interact. energy: -3.977 local terms energy: -717.200868 where: bonds (distance) C4'-P energy: -128.330 bonds (distance) P-C4' energy: -165.291 flat angles C4'-P-C4' energy: -160.702 flat angles P-C4'-P energy: -96.213 tors. eta vs tors. theta energy: -166.664 Dist. restrs. and SS energy: -160.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2105.512709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.512709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.312709 (E_RNA) where: Base-Base interactions energy: -1264.152 where: short stacking energy: -558.799 Base-Backbone interact. energy: -1.084 local terms energy: -653.077125 where: bonds (distance) C4'-P energy: -132.158 bonds (distance) P-C4' energy: -150.104 flat angles C4'-P-C4' energy: -152.110 flat angles P-C4'-P energy: -84.244 tors. eta vs tors. theta energy: -134.461 Dist. restrs. and SS energy: -187.200 (S_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: 431 Temperature: 1.300000 Total energy: -1895.105245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.105245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.305245 (E_RNA) where: Base-Base interactions energy: -1101.327 where: short stacking energy: -503.983 Base-Backbone interact. energy: -0.434 local terms energy: -611.544005 where: bonds (distance) C4'-P energy: -147.296 bonds (distance) P-C4' energy: -127.240 flat angles C4'-P-C4' energy: -156.240 flat angles P-C4'-P energy: -68.153 tors. eta vs tors. theta energy: -112.615 Dist. restrs. and SS energy: -181.800 (S_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: 431 Temperature: 1.350000 Total energy: -1497.788599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1497.788599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.988599 (E_RNA) where: Base-Base interactions energy: -802.770 where: short stacking energy: -389.135 Base-Backbone interact. energy: 2.191 local terms energy: -524.408873 where: bonds (distance) C4'-P energy: -141.592 bonds (distance) P-C4' energy: -133.040 flat angles C4'-P-C4' energy: -114.736 flat angles P-C4'-P energy: -87.831 tors. eta vs tors. theta energy: -47.209 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -3321.521457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.521457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.321457 (E_RNA) where: Base-Base interactions energy: -2215.566 where: short stacking energy: -913.041 Base-Backbone interact. energy: -0.964 local terms energy: -917.791611 where: bonds (distance) C4'-P energy: -166.637 bonds (distance) P-C4' energy: -158.699 flat angles C4'-P-C4' energy: -186.313 flat angles P-C4'-P energy: -133.890 tors. eta vs tors. theta energy: -272.253 Dist. restrs. and SS energy: -187.200 (S_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: -3193.017849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3193.017849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3020.217849 (E_RNA) where: Base-Base interactions energy: -2108.543 where: short stacking energy: -885.990 Base-Backbone interact. energy: -3.358 local terms energy: -908.316893 where: bonds (distance) C4'-P energy: -163.992 bonds (distance) P-C4' energy: -165.852 flat angles C4'-P-C4' energy: -187.338 flat angles P-C4'-P energy: -138.053 tors. eta vs tors. theta energy: -253.081 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -3102.817867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3102.817867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.617867 (E_RNA) where: Base-Base interactions energy: -2061.563 where: short stacking energy: -882.039 Base-Backbone interact. energy: 3.028 local terms energy: -866.083015 where: bonds (distance) C4'-P energy: -158.769 bonds (distance) P-C4' energy: -152.010 flat angles C4'-P-C4' energy: -183.304 flat angles P-C4'-P energy: -125.574 tors. eta vs tors. theta energy: -246.425 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2983.433373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.433373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.433373 (E_RNA) where: Base-Base interactions energy: -1968.554 where: short stacking energy: -836.102 Base-Backbone interact. energy: -3.146 local terms energy: -831.733892 where: bonds (distance) C4'-P energy: -137.401 bonds (distance) P-C4' energy: -153.441 flat angles C4'-P-C4' energy: -177.574 flat angles P-C4'-P energy: -125.646 tors. eta vs tors. theta energy: -237.672 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2752.054573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.054573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.854573 (E_RNA) where: Base-Base interactions energy: -1767.563 where: short stacking energy: -736.849 Base-Backbone interact. energy: -5.754 local terms energy: -800.537944 where: bonds (distance) C4'-P energy: -141.569 bonds (distance) P-C4' energy: -161.132 flat angles C4'-P-C4' energy: -180.517 flat angles P-C4'-P energy: -113.883 tors. eta vs tors. theta energy: -203.437 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2617.069029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.069029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.469029 (E_RNA) where: Base-Base interactions energy: -1696.517 where: short stacking energy: -729.351 Base-Backbone interact. energy: -2.269 local terms energy: -734.683673 where: bonds (distance) C4'-P energy: -147.291 bonds (distance) P-C4' energy: -134.962 flat angles C4'-P-C4' energy: -155.784 flat angles P-C4'-P energy: -119.183 tors. eta vs tors. theta energy: -177.465 Dist. restrs. and SS energy: -183.600 (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: 432 Temperature: 1.200000 Total energy: -2285.173383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.173383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.373383 (E_RNA) where: Base-Base interactions energy: -1441.976 where: short stacking energy: -619.513 Base-Backbone interact. energy: -4.479 local terms energy: -665.918013 where: bonds (distance) C4'-P energy: -122.335 bonds (distance) P-C4' energy: -134.006 flat angles C4'-P-C4' energy: -170.926 flat angles P-C4'-P energy: -90.139 tors. eta vs tors. theta energy: -148.513 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2133.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.359986 (E_RNA) where: Base-Base interactions energy: -1307.313 where: short stacking energy: -573.971 Base-Backbone interact. energy: 0.064 local terms energy: -641.111099 where: bonds (distance) C4'-P energy: -138.189 bonds (distance) P-C4' energy: -118.436 flat angles C4'-P-C4' energy: -156.992 flat angles P-C4'-P energy: -94.165 tors. eta vs tors. theta energy: -133.330 Dist. restrs. and SS energy: -185.400 (S_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: 432 Temperature: 1.300000 Total energy: -1932.241916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.241916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.841916 (E_RNA) where: Base-Base interactions energy: -1201.606 where: short stacking energy: -535.524 Base-Backbone interact. energy: 7.374 local terms energy: -552.609989 where: bonds (distance) C4'-P energy: -117.983 bonds (distance) P-C4' energy: -126.792 flat angles C4'-P-C4' energy: -135.473 flat angles P-C4'-P energy: -77.940 tors. eta vs tors. theta energy: -94.422 Dist. restrs. and SS energy: -185.400 (S_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: 432 Temperature: 1.350000 Total energy: -1480.589044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.589044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1307.789044 (E_RNA) where: Base-Base interactions energy: -812.504 where: short stacking energy: -395.525 Base-Backbone interact. energy: 3.505 local terms energy: -498.790654 where: bonds (distance) C4'-P energy: -125.938 bonds (distance) P-C4' energy: -132.742 flat angles C4'-P-C4' energy: -120.537 flat angles P-C4'-P energy: -73.898 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -3340.483600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3340.483600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.283600 (E_RNA) where: Base-Base interactions energy: -2214.823 where: short stacking energy: -914.450 Base-Backbone interact. energy: -2.979 local terms energy: -935.481673 where: bonds (distance) C4'-P energy: -151.778 bonds (distance) P-C4' energy: -172.655 flat angles C4'-P-C4' energy: -192.177 flat angles P-C4'-P energy: -143.385 tors. eta vs tors. theta energy: -275.488 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -3198.897571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.897571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.297571 (E_RNA) where: Base-Base interactions energy: -2126.470 where: short stacking energy: -903.221 Base-Backbone interact. energy: -4.593 local terms energy: -902.234468 where: bonds (distance) C4'-P energy: -151.908 bonds (distance) P-C4' energy: -165.675 flat angles C4'-P-C4' energy: -193.928 flat angles P-C4'-P energy: -135.301 tors. eta vs tors. theta energy: -255.423 Dist. restrs. and SS energy: -165.600 (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: 433 Temperature: 1.000000 Total energy: -3100.180894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3100.180894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2921.980894 (E_RNA) where: Base-Base interactions energy: -2026.091 where: short stacking energy: -857.667 Base-Backbone interact. energy: -1.353 local terms energy: -894.536833 where: bonds (distance) C4'-P energy: -154.489 bonds (distance) P-C4' energy: -176.886 flat angles C4'-P-C4' energy: -180.114 flat angles P-C4'-P energy: -140.594 tors. eta vs tors. theta energy: -242.453 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2971.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.434116 (E_RNA) where: Base-Base interactions energy: -1957.163 where: short stacking energy: -809.655 Base-Backbone interact. energy: -1.021 local terms energy: -835.249978 where: bonds (distance) C4'-P energy: -164.448 bonds (distance) P-C4' energy: -158.868 flat angles C4'-P-C4' energy: -174.293 flat angles P-C4'-P energy: -111.123 tors. eta vs tors. theta energy: -226.519 Dist. restrs. and SS energy: -178.200 (S_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: 433 Temperature: 1.100000 Total energy: -2780.526640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2780.526640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.926640 (E_RNA) where: Base-Base interactions energy: -1800.008 where: short stacking energy: -759.671 Base-Backbone interact. energy: -0.581 local terms energy: -805.338143 where: bonds (distance) C4'-P energy: -154.935 bonds (distance) P-C4' energy: -156.280 flat angles C4'-P-C4' energy: -171.889 flat angles P-C4'-P energy: -110.520 tors. eta vs tors. theta energy: -211.714 Dist. restrs. and SS energy: -174.600 (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: 433 Temperature: 1.150000 Total energy: -2578.119743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.119743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.119743 (E_RNA) where: Base-Base interactions energy: -1663.856 where: short stacking energy: -697.488 Base-Backbone interact. energy: -2.990 local terms energy: -731.273742 where: bonds (distance) C4'-P energy: -139.339 bonds (distance) P-C4' energy: -137.966 flat angles C4'-P-C4' energy: -141.329 flat angles P-C4'-P energy: -109.394 tors. eta vs tors. theta energy: -203.245 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2279.997053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.997053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.797053 (E_RNA) where: Base-Base interactions energy: -1457.647 where: short stacking energy: -625.291 Base-Backbone interact. energy: 0.722 local terms energy: -653.872386 where: bonds (distance) C4'-P energy: -151.556 bonds (distance) P-C4' energy: -126.424 flat angles C4'-P-C4' energy: -137.568 flat angles P-C4'-P energy: -92.992 tors. eta vs tors. theta energy: -145.333 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2118.473753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.473753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.073753 (E_RNA) where: Base-Base interactions energy: -1298.808 where: short stacking energy: -567.225 Base-Backbone interact. energy: -0.107 local terms energy: -634.158740 where: bonds (distance) C4'-P energy: -139.899 bonds (distance) P-C4' energy: -135.886 flat angles C4'-P-C4' energy: -140.548 flat angles P-C4'-P energy: -90.064 tors. eta vs tors. theta energy: -127.762 Dist. restrs. and SS energy: -185.400 (S_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: 433 Temperature: 1.300000 Total energy: -1902.870050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.870050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.870050 (E_RNA) where: Base-Base interactions energy: -1112.845 where: short stacking energy: -532.523 Base-Backbone interact. energy: -1.563 local terms energy: -608.462111 where: bonds (distance) C4'-P energy: -113.915 bonds (distance) P-C4' energy: -151.372 flat angles C4'-P-C4' energy: -143.243 flat angles P-C4'-P energy: -94.263 tors. eta vs tors. theta energy: -105.669 Dist. restrs. and SS energy: -180.000 (S_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: 433 Temperature: 1.350000 Total energy: -1494.371548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.371548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1316.171548 (E_RNA) where: Base-Base interactions energy: -818.683 where: short stacking energy: -374.016 Base-Backbone interact. energy: 6.066 local terms energy: -503.554343 where: bonds (distance) C4'-P energy: -136.735 bonds (distance) P-C4' energy: -132.957 flat angles C4'-P-C4' energy: -121.797 flat angles P-C4'-P energy: -57.915 tors. eta vs tors. theta energy: -54.151 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -3317.516099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3317.516099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.916099 (E_RNA) where: Base-Base interactions energy: -2207.100 where: short stacking energy: -929.870 Base-Backbone interact. energy: -2.523 local terms energy: -924.293402 where: bonds (distance) C4'-P energy: -168.645 bonds (distance) P-C4' energy: -161.339 flat angles C4'-P-C4' energy: -190.616 flat angles P-C4'-P energy: -131.200 tors. eta vs tors. theta energy: -272.494 Dist. restrs. and SS energy: -183.600 (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: 434 Temperature: 0.950000 Total energy: -3198.851906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3198.851906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3026.051906 (E_RNA) where: Base-Base interactions energy: -2159.206 where: short stacking energy: -890.909 Base-Backbone interact. energy: -3.551 local terms energy: -863.295206 where: bonds (distance) C4'-P energy: -147.694 bonds (distance) P-C4' energy: -155.321 flat angles C4'-P-C4' energy: -186.894 flat angles P-C4'-P energy: -124.126 tors. eta vs tors. theta energy: -249.259 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3085.486290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.486290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2907.286290 (E_RNA) where: Base-Base interactions energy: -2052.559 where: short stacking energy: -856.319 Base-Backbone interact. energy: -5.304 local terms energy: -849.423287 where: bonds (distance) C4'-P energy: -167.180 bonds (distance) P-C4' energy: -166.101 flat angles C4'-P-C4' energy: -178.870 flat angles P-C4'-P energy: -114.153 tors. eta vs tors. theta energy: -223.119 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2958.640769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.640769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2780.440769 (E_RNA) where: Base-Base interactions energy: -1977.713 where: short stacking energy: -819.851 Base-Backbone interact. energy: -5.854 local terms energy: -796.873493 where: bonds (distance) C4'-P energy: -142.278 bonds (distance) P-C4' energy: -153.565 flat angles C4'-P-C4' energy: -171.592 flat angles P-C4'-P energy: -100.073 tors. eta vs tors. theta energy: -229.365 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2783.587884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2783.587884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.187884 (E_RNA) where: Base-Base interactions energy: -1796.755 where: short stacking energy: -764.778 Base-Backbone interact. energy: -1.157 local terms energy: -809.275742 where: bonds (distance) C4'-P energy: -154.538 bonds (distance) P-C4' energy: -155.606 flat angles C4'-P-C4' energy: -162.051 flat angles P-C4'-P energy: -115.371 tors. eta vs tors. theta energy: -221.709 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2618.430897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.430897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.230897 (E_RNA) where: Base-Base interactions energy: -1675.243 where: short stacking energy: -722.327 Base-Backbone interact. energy: -3.745 local terms energy: -752.243215 where: bonds (distance) C4'-P energy: -135.776 bonds (distance) P-C4' energy: -149.246 flat angles C4'-P-C4' energy: -164.734 flat angles P-C4'-P energy: -113.851 tors. eta vs tors. theta energy: -188.636 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2326.346813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.346813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.746813 (E_RNA) where: Base-Base interactions energy: -1475.048 where: short stacking energy: -631.646 Base-Backbone interact. energy: -3.952 local terms energy: -681.746230 where: bonds (distance) C4'-P energy: -126.421 bonds (distance) P-C4' energy: -146.970 flat angles C4'-P-C4' energy: -163.170 flat angles P-C4'-P energy: -90.357 tors. eta vs tors. theta energy: -154.827 Dist. restrs. and SS energy: -165.600 (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: 434 Temperature: 1.250000 Total energy: -2156.209615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.209615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.409615 (E_RNA) where: Base-Base interactions energy: -1322.286 where: short stacking energy: -586.594 Base-Backbone interact. energy: 2.856 local terms energy: -654.979419 where: bonds (distance) C4'-P energy: -136.138 bonds (distance) P-C4' energy: -134.491 flat angles C4'-P-C4' energy: -147.325 flat angles P-C4'-P energy: -104.194 tors. eta vs tors. theta energy: -132.831 Dist. restrs. and SS energy: -181.800 (S_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: 434 Temperature: 1.300000 Total energy: -1918.496188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.496188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.296188 (E_RNA) where: Base-Base interactions energy: -1151.391 where: short stacking energy: -517.498 Base-Backbone interact. energy: -2.109 local terms energy: -586.796846 where: bonds (distance) C4'-P energy: -119.423 bonds (distance) P-C4' energy: -123.320 flat angles C4'-P-C4' energy: -146.954 flat angles P-C4'-P energy: -80.137 tors. eta vs tors. theta energy: -116.964 Dist. restrs. and SS energy: -178.200 (S_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: 434 Temperature: 1.350000 Total energy: -1561.161304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.161304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.761304 (E_RNA) where: Base-Base interactions energy: -871.594 where: short stacking energy: -383.002 Base-Backbone interact. energy: 0.308 local terms energy: -504.475211 where: bonds (distance) C4'-P energy: -124.653 bonds (distance) P-C4' energy: -148.887 flat angles C4'-P-C4' energy: -119.253 flat angles P-C4'-P energy: -71.513 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -3336.303199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3336.303199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3149.103199 (E_RNA) where: Base-Base interactions energy: -2221.095 where: short stacking energy: -902.031 Base-Backbone interact. energy: -0.373 local terms energy: -927.635278 where: bonds (distance) C4'-P energy: -163.191 bonds (distance) P-C4' energy: -175.487 flat angles C4'-P-C4' energy: -187.350 flat angles P-C4'-P energy: -133.893 tors. eta vs tors. theta energy: -267.714 Dist. restrs. and SS energy: -187.200 (S_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: 435 Temperature: 0.950000 Total energy: -3206.659671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3206.659671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.659671 (E_RNA) where: Base-Base interactions energy: -2158.179 where: short stacking energy: -896.692 Base-Backbone interact. energy: -0.523 local terms energy: -876.956873 where: bonds (distance) C4'-P energy: -159.962 bonds (distance) P-C4' energy: -156.622 flat angles C4'-P-C4' energy: -186.139 flat angles P-C4'-P energy: -127.673 tors. eta vs tors. theta energy: -246.561 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -3076.836558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.836558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2896.836558 (E_RNA) where: Base-Base interactions energy: -2053.949 where: short stacking energy: -852.998 Base-Backbone interact. energy: 0.983 local terms energy: -843.870601 where: bonds (distance) C4'-P energy: -153.859 bonds (distance) P-C4' energy: -157.616 flat angles C4'-P-C4' energy: -189.221 flat angles P-C4'-P energy: -116.855 tors. eta vs tors. theta energy: -226.319 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2964.780868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2964.780868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.580868 (E_RNA) where: Base-Base interactions energy: -1960.650 where: short stacking energy: -846.575 Base-Backbone interact. energy: -0.304 local terms energy: -825.626626 where: bonds (distance) C4'-P energy: -134.107 bonds (distance) P-C4' energy: -158.468 flat angles C4'-P-C4' energy: -184.256 flat angles P-C4'-P energy: -108.809 tors. eta vs tors. theta energy: -239.986 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2787.807233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.807233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.807233 (E_RNA) where: Base-Base interactions energy: -1798.541 where: short stacking energy: -784.682 Base-Backbone interact. energy: -3.638 local terms energy: -805.628499 where: bonds (distance) C4'-P energy: -150.143 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -185.976 flat angles P-C4'-P energy: -121.548 tors. eta vs tors. theta energy: -207.002 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2607.699364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.699364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.099364 (E_RNA) where: Base-Base interactions energy: -1690.331 where: short stacking energy: -700.788 Base-Backbone interact. energy: 1.701 local terms energy: -735.468830 where: bonds (distance) C4'-P energy: -141.226 bonds (distance) P-C4' energy: -140.805 flat angles C4'-P-C4' energy: -156.853 flat angles P-C4'-P energy: -118.980 tors. eta vs tors. theta energy: -177.605 Dist. restrs. and SS energy: -183.600 (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: 435 Temperature: 1.200000 Total energy: -2361.014759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.014759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.014759 (E_RNA) where: Base-Base interactions energy: -1491.445 where: short stacking energy: -643.990 Base-Backbone interact. energy: -0.797 local terms energy: -688.772302 where: bonds (distance) C4'-P energy: -133.052 bonds (distance) P-C4' energy: -148.687 flat angles C4'-P-C4' energy: -145.833 flat angles P-C4'-P energy: -94.716 tors. eta vs tors. theta energy: -166.484 Dist. restrs. and SS energy: -180.000 (S_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: 435 Temperature: 1.250000 Total energy: -2142.826060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.826060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.426060 (E_RNA) where: Base-Base interactions energy: -1322.985 where: short stacking energy: -602.066 Base-Backbone interact. energy: 0.395 local terms energy: -634.835260 where: bonds (distance) C4'-P energy: -129.419 bonds (distance) P-C4' energy: -152.888 flat angles C4'-P-C4' energy: -136.753 flat angles P-C4'-P energy: -79.446 tors. eta vs tors. theta energy: -136.329 Dist. restrs. and SS energy: -185.400 (S_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: 435 Temperature: 1.300000 Total energy: -1869.407121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.407121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.607121 (E_RNA) where: Base-Base interactions energy: -1067.367 where: short stacking energy: -486.681 Base-Backbone interact. energy: -3.105 local terms energy: -617.134757 where: bonds (distance) C4'-P energy: -119.486 bonds (distance) P-C4' energy: -158.584 flat angles C4'-P-C4' energy: -140.627 flat angles P-C4'-P energy: -96.647 tors. eta vs tors. theta energy: -101.791 Dist. restrs. and SS energy: -181.800 (S_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: 435 Temperature: 1.350000 Total energy: -1490.802528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1490.802528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.002528 (E_RNA) where: Base-Base interactions energy: -812.697 where: short stacking energy: -398.583 Base-Backbone interact. energy: 4.504 local terms energy: -500.809495 where: bonds (distance) C4'-P energy: -121.238 bonds (distance) P-C4' energy: -140.646 flat angles C4'-P-C4' energy: -121.772 flat angles P-C4'-P energy: -64.925 tors. eta vs tors. theta energy: -52.229 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -3335.935167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3335.935167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.535167 (E_RNA) where: Base-Base interactions energy: -2230.170 where: short stacking energy: -922.868 Base-Backbone interact. energy: 0.890 local terms energy: -921.254813 where: bonds (distance) C4'-P energy: -156.808 bonds (distance) P-C4' energy: -175.299 flat angles C4'-P-C4' energy: -192.630 flat angles P-C4'-P energy: -127.777 tors. eta vs tors. theta energy: -268.741 Dist. restrs. and SS energy: -185.400 (S_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: 436 Temperature: 0.950000 Total energy: -3170.599145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3170.599145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.399145 (E_RNA) where: Base-Base interactions energy: -2136.894 where: short stacking energy: -887.554 Base-Backbone interact. energy: -4.643 local terms energy: -859.862805 where: bonds (distance) C4'-P energy: -157.784 bonds (distance) P-C4' energy: -151.234 flat angles C4'-P-C4' energy: -177.276 flat angles P-C4'-P energy: -117.761 tors. eta vs tors. theta energy: -255.808 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -3084.521640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3084.521640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2906.321640 (E_RNA) where: Base-Base interactions energy: -2059.402 where: short stacking energy: -856.474 Base-Backbone interact. energy: -3.569 local terms energy: -843.350803 where: bonds (distance) C4'-P energy: -157.711 bonds (distance) P-C4' energy: -166.539 flat angles C4'-P-C4' energy: -174.912 flat angles P-C4'-P energy: -116.178 tors. eta vs tors. theta energy: -228.010 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2949.491506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2949.491506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2771.291506 (E_RNA) where: Base-Base interactions energy: -1917.887 where: short stacking energy: -801.472 Base-Backbone interact. energy: -5.668 local terms energy: -847.736808 where: bonds (distance) C4'-P energy: -151.561 bonds (distance) P-C4' energy: -167.926 flat angles C4'-P-C4' energy: -183.952 flat angles P-C4'-P energy: -115.098 tors. eta vs tors. theta energy: -229.201 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2741.867124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.867124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.467124 (E_RNA) where: Base-Base interactions energy: -1779.468 where: short stacking energy: -716.085 Base-Backbone interact. energy: -0.265 local terms energy: -785.733770 where: bonds (distance) C4'-P energy: -151.277 bonds (distance) P-C4' energy: -148.125 flat angles C4'-P-C4' energy: -187.720 flat angles P-C4'-P energy: -102.500 tors. eta vs tors. theta energy: -196.112 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2615.903832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.903832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.703832 (E_RNA) where: Base-Base interactions energy: -1707.344 where: short stacking energy: -693.013 Base-Backbone interact. energy: -4.578 local terms energy: -716.781965 where: bonds (distance) C4'-P energy: -139.429 bonds (distance) P-C4' energy: -139.575 flat angles C4'-P-C4' energy: -166.006 flat angles P-C4'-P energy: -103.263 tors. eta vs tors. theta energy: -168.509 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2359.443997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.443997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.243997 (E_RNA) where: Base-Base interactions energy: -1482.459 where: short stacking energy: -658.505 Base-Backbone interact. energy: -0.636 local terms energy: -698.149431 where: bonds (distance) C4'-P energy: -134.693 bonds (distance) P-C4' energy: -158.762 flat angles C4'-P-C4' energy: -153.200 flat angles P-C4'-P energy: -88.397 tors. eta vs tors. theta energy: -163.097 Dist. restrs. and SS energy: -178.200 (S_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: 436 Temperature: 1.250000 Total energy: -2216.968097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.968097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.768097 (E_RNA) where: Base-Base interactions energy: -1394.515 where: short stacking energy: -602.731 Base-Backbone interact. energy: -0.162 local terms energy: -635.091643 where: bonds (distance) C4'-P energy: -121.450 bonds (distance) P-C4' energy: -155.278 flat angles C4'-P-C4' energy: -146.435 flat angles P-C4'-P energy: -74.832 tors. eta vs tors. theta energy: -137.097 Dist. restrs. and SS energy: -187.200 (S_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: 436 Temperature: 1.300000 Total energy: -1899.564957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.564957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.764957 (E_RNA) where: Base-Base interactions energy: -1119.730 where: short stacking energy: -505.693 Base-Backbone interact. energy: 1.474 local terms energy: -599.508731 where: bonds (distance) C4'-P energy: -133.260 bonds (distance) P-C4' energy: -153.262 flat angles C4'-P-C4' energy: -122.971 flat angles P-C4'-P energy: -94.212 tors. eta vs tors. theta energy: -95.804 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1489.163000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.163000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1303.763000 (E_RNA) where: Base-Base interactions energy: -815.686 where: short stacking energy: -359.846 Base-Backbone interact. energy: -1.658 local terms energy: -486.418660 where: bonds (distance) C4'-P energy: -122.239 bonds (distance) P-C4' energy: -132.139 flat angles C4'-P-C4' energy: -139.348 flat angles P-C4'-P energy: -66.078 tors. eta vs tors. theta energy: -26.614 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -3351.005186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.005186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3169.205186 (E_RNA) where: Base-Base interactions energy: -2235.155 where: short stacking energy: -930.076 Base-Backbone interact. energy: -2.410 local terms energy: -931.640302 where: bonds (distance) C4'-P energy: -177.703 bonds (distance) P-C4' energy: -168.311 flat angles C4'-P-C4' energy: -185.463 flat angles P-C4'-P energy: -134.812 tors. eta vs tors. theta energy: -265.351 Dist. restrs. and SS energy: -181.800 (S_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: 437 Temperature: 0.950000 Total energy: -3188.538177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3188.538177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3015.738177 (E_RNA) where: Base-Base interactions energy: -2121.133 where: short stacking energy: -882.338 Base-Backbone interact. energy: -2.808 local terms energy: -891.796996 where: bonds (distance) C4'-P energy: -157.462 bonds (distance) P-C4' energy: -150.420 flat angles C4'-P-C4' energy: -196.695 flat angles P-C4'-P energy: -128.493 tors. eta vs tors. theta energy: -258.728 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -3054.478292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3054.478292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.478292 (E_RNA) where: Base-Base interactions energy: -2054.653 where: short stacking energy: -846.011 Base-Backbone interact. energy: -3.438 local terms energy: -816.386841 where: bonds (distance) C4'-P energy: -138.405 bonds (distance) P-C4' energy: -151.595 flat angles C4'-P-C4' energy: -177.032 flat angles P-C4'-P energy: -124.451 tors. eta vs tors. theta energy: -224.905 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2956.034157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2956.034157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.034157 (E_RNA) where: Base-Base interactions energy: -1961.347 where: short stacking energy: -834.813 Base-Backbone interact. energy: -1.104 local terms energy: -813.582832 where: bonds (distance) C4'-P energy: -159.950 bonds (distance) P-C4' energy: -142.130 flat angles C4'-P-C4' energy: -169.198 flat angles P-C4'-P energy: -111.963 tors. eta vs tors. theta energy: -230.342 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2759.962869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.962869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.762869 (E_RNA) where: Base-Base interactions energy: -1792.752 where: short stacking energy: -795.679 Base-Backbone interact. energy: -5.979 local terms energy: -783.032501 where: bonds (distance) C4'-P energy: -145.421 bonds (distance) P-C4' energy: -143.757 flat angles C4'-P-C4' energy: -175.093 flat angles P-C4'-P energy: -108.175 tors. eta vs tors. theta energy: -210.586 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2643.520777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.520777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.320777 (E_RNA) where: Base-Base interactions energy: -1705.004 where: short stacking energy: -712.874 Base-Backbone interact. energy: -2.317 local terms energy: -757.999858 where: bonds (distance) C4'-P energy: -138.676 bonds (distance) P-C4' energy: -158.394 flat angles C4'-P-C4' energy: -165.862 flat angles P-C4'-P energy: -107.624 tors. eta vs tors. theta energy: -187.444 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2339.749359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.749359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.749359 (E_RNA) where: Base-Base interactions energy: -1467.342 where: short stacking energy: -659.779 Base-Backbone interact. energy: -1.358 local terms energy: -691.049411 where: bonds (distance) C4'-P energy: -125.927 bonds (distance) P-C4' energy: -148.054 flat angles C4'-P-C4' energy: -168.292 flat angles P-C4'-P energy: -90.765 tors. eta vs tors. theta energy: -158.010 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2192.709956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.709956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.309956 (E_RNA) where: Base-Base interactions energy: -1336.330 where: short stacking energy: -553.938 Base-Backbone interact. energy: 0.019 local terms energy: -670.999379 where: bonds (distance) C4'-P energy: -130.266 bonds (distance) P-C4' energy: -152.939 flat angles C4'-P-C4' energy: -138.057 flat angles P-C4'-P energy: -119.426 tors. eta vs tors. theta energy: -130.311 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1847.009107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.009107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.809107 (E_RNA) where: Base-Base interactions energy: -1061.238 where: short stacking energy: -467.576 Base-Backbone interact. energy: -2.667 local terms energy: -604.904025 where: bonds (distance) C4'-P energy: -133.658 bonds (distance) P-C4' energy: -126.265 flat angles C4'-P-C4' energy: -156.921 flat angles P-C4'-P energy: -102.787 tors. eta vs tors. theta energy: -85.272 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1507.804773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.804773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.804773 (E_RNA) where: Base-Base interactions energy: -778.332 where: short stacking energy: -375.808 Base-Backbone interact. energy: 0.385 local terms energy: -549.858004 where: bonds (distance) C4'-P energy: -143.802 bonds (distance) P-C4' energy: -140.683 flat angles C4'-P-C4' energy: -127.133 flat angles P-C4'-P energy: -80.758 tors. eta vs tors. theta energy: -57.483 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -3329.220025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3329.220025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3149.220025 (E_RNA) where: Base-Base interactions energy: -2234.824 where: short stacking energy: -940.279 Base-Backbone interact. energy: 0.408 local terms energy: -914.803229 where: bonds (distance) C4'-P energy: -157.303 bonds (distance) P-C4' energy: -162.286 flat angles C4'-P-C4' energy: -194.389 flat angles P-C4'-P energy: -127.425 tors. eta vs tors. theta energy: -273.401 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -3161.720925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.720925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.920925 (E_RNA) where: Base-Base interactions energy: -2090.156 where: short stacking energy: -908.669 Base-Backbone interact. energy: -2.788 local terms energy: -895.977717 where: bonds (distance) C4'-P energy: -163.564 bonds (distance) P-C4' energy: -165.648 flat angles C4'-P-C4' energy: -185.958 flat angles P-C4'-P energy: -127.462 tors. eta vs tors. theta energy: -253.345 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -3024.384502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.384502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2844.384502 (E_RNA) where: Base-Base interactions energy: -1984.782 where: short stacking energy: -838.525 Base-Backbone interact. energy: -4.430 local terms energy: -855.172302 where: bonds (distance) C4'-P energy: -161.209 bonds (distance) P-C4' energy: -152.964 flat angles C4'-P-C4' energy: -184.376 flat angles P-C4'-P energy: -128.127 tors. eta vs tors. theta energy: -228.496 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2989.974788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2989.974788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2811.774788 (E_RNA) where: Base-Base interactions energy: -2028.949 where: short stacking energy: -807.599 Base-Backbone interact. energy: 2.108 local terms energy: -784.933515 where: bonds (distance) C4'-P energy: -151.049 bonds (distance) P-C4' energy: -143.225 flat angles C4'-P-C4' energy: -162.710 flat angles P-C4'-P energy: -111.183 tors. eta vs tors. theta energy: -216.766 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2725.446802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.446802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.046802 (E_RNA) where: Base-Base interactions energy: -1772.952 where: short stacking energy: -763.988 Base-Backbone interact. energy: 0.801 local terms energy: -776.895313 where: bonds (distance) C4'-P energy: -140.093 bonds (distance) P-C4' energy: -151.037 flat angles C4'-P-C4' energy: -169.145 flat angles P-C4'-P energy: -113.600 tors. eta vs tors. theta energy: -203.020 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2646.006629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.006629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.406629 (E_RNA) where: Base-Base interactions energy: -1703.314 where: short stacking energy: -712.567 Base-Backbone interact. energy: -3.814 local terms energy: -755.278438 where: bonds (distance) C4'-P energy: -124.391 bonds (distance) P-C4' energy: -149.850 flat angles C4'-P-C4' energy: -167.926 flat angles P-C4'-P energy: -119.073 tors. eta vs tors. theta energy: -194.037 Dist. restrs. and SS energy: -183.600 (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: 438 Temperature: 1.200000 Total energy: -2299.686412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.686412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.686412 (E_RNA) where: Base-Base interactions energy: -1432.957 where: short stacking energy: -616.074 Base-Backbone interact. energy: -1.344 local terms energy: -685.385778 where: bonds (distance) C4'-P energy: -148.268 bonds (distance) P-C4' energy: -156.545 flat angles C4'-P-C4' energy: -130.521 flat angles P-C4'-P energy: -104.289 tors. eta vs tors. theta energy: -145.764 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2184.162413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.162413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.962413 (E_RNA) where: Base-Base interactions energy: -1331.925 where: short stacking energy: -572.515 Base-Backbone interact. energy: -1.933 local terms energy: -663.104330 where: bonds (distance) C4'-P energy: -120.262 bonds (distance) P-C4' energy: -157.663 flat angles C4'-P-C4' energy: -174.509 flat angles P-C4'-P energy: -94.332 tors. eta vs tors. theta energy: -116.338 Dist. restrs. and SS energy: -187.200 (S_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: 438 Temperature: 1.300000 Total energy: -1855.113664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.113664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.513664 (E_RNA) where: Base-Base interactions energy: -1078.801 where: short stacking energy: -479.588 Base-Backbone interact. energy: 3.177 local terms energy: -595.889324 where: bonds (distance) C4'-P energy: -125.823 bonds (distance) P-C4' energy: -133.117 flat angles C4'-P-C4' energy: -143.709 flat angles P-C4'-P energy: -102.361 tors. eta vs tors. theta energy: -90.879 Dist. restrs. and SS energy: -183.600 (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: 438 Temperature: 1.350000 Total energy: -1442.237105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.237105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.437105 (E_RNA) where: Base-Base interactions energy: -774.511 where: short stacking energy: -350.151 Base-Backbone interact. energy: 9.926 local terms energy: -495.852785 where: bonds (distance) C4'-P energy: -122.317 bonds (distance) P-C4' energy: -142.165 flat angles C4'-P-C4' energy: -119.949 flat angles P-C4'-P energy: -82.563 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -3342.961068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3342.961068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3159.361068 (E_RNA) where: Base-Base interactions energy: -2250.696 where: short stacking energy: -940.237 Base-Backbone interact. energy: -0.469 local terms energy: -908.196661 where: bonds (distance) C4'-P energy: -159.314 bonds (distance) P-C4' energy: -175.512 flat angles C4'-P-C4' energy: -171.563 flat angles P-C4'-P energy: -128.612 tors. eta vs tors. theta energy: -273.195 Dist. restrs. and SS energy: -183.600 (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: 439 Temperature: 0.950000 Total energy: -3169.199668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.199668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2999.999668 (E_RNA) where: Base-Base interactions energy: -2099.462 where: short stacking energy: -874.786 Base-Backbone interact. energy: -5.559 local terms energy: -894.979112 where: bonds (distance) C4'-P energy: -145.559 bonds (distance) P-C4' energy: -171.126 flat angles C4'-P-C4' energy: -189.916 flat angles P-C4'-P energy: -133.884 tors. eta vs tors. theta energy: -254.494 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -3021.597409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3021.597409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2845.197409 (E_RNA) where: Base-Base interactions energy: -1984.579 where: short stacking energy: -853.159 Base-Backbone interact. energy: -0.622 local terms energy: -859.996534 where: bonds (distance) C4'-P energy: -152.176 bonds (distance) P-C4' energy: -167.252 flat angles C4'-P-C4' energy: -191.167 flat angles P-C4'-P energy: -125.043 tors. eta vs tors. theta energy: -224.358 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2994.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2994.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.244603 (E_RNA) where: Base-Base interactions energy: -1978.151 where: short stacking energy: -826.630 Base-Backbone interact. energy: -3.050 local terms energy: -835.043528 where: bonds (distance) C4'-P energy: -154.151 bonds (distance) P-C4' energy: -161.605 flat angles C4'-P-C4' energy: -167.815 flat angles P-C4'-P energy: -125.159 tors. eta vs tors. theta energy: -226.313 Dist. restrs. and SS energy: -178.200 (S_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: 439 Temperature: 1.100000 Total energy: -2744.740330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.740330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.340330 (E_RNA) where: Base-Base interactions energy: -1777.062 where: short stacking energy: -792.287 Base-Backbone interact. energy: -0.554 local terms energy: -790.724139 where: bonds (distance) C4'-P energy: -149.866 bonds (distance) P-C4' energy: -139.849 flat angles C4'-P-C4' energy: -157.010 flat angles P-C4'-P energy: -127.905 tors. eta vs tors. theta energy: -216.094 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2655.064090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.064090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.464090 (E_RNA) where: Base-Base interactions energy: -1744.344 where: short stacking energy: -737.678 Base-Backbone interact. energy: -2.001 local terms energy: -725.119453 where: bonds (distance) C4'-P energy: -115.794 bonds (distance) P-C4' energy: -130.673 flat angles C4'-P-C4' energy: -167.611 flat angles P-C4'-P energy: -118.888 tors. eta vs tors. theta energy: -192.153 Dist. restrs. and SS energy: -183.600 (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: 439 Temperature: 1.200000 Total energy: -2307.806011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.806011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.606011 (E_RNA) where: Base-Base interactions energy: -1462.602 where: short stacking energy: -659.327 Base-Backbone interact. energy: 0.131 local terms energy: -667.134790 where: bonds (distance) C4'-P energy: -140.634 bonds (distance) P-C4' energy: -141.427 flat angles C4'-P-C4' energy: -130.296 flat angles P-C4'-P energy: -87.646 tors. eta vs tors. theta energy: -167.132 Dist. restrs. and SS energy: -178.200 (S_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: 439 Temperature: 1.250000 Total energy: -2198.525407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.525407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.725407 (E_RNA) where: Base-Base interactions energy: -1403.885 where: short stacking energy: -572.343 Base-Backbone interact. energy: 0.547 local terms energy: -613.386850 where: bonds (distance) C4'-P energy: -118.166 bonds (distance) P-C4' energy: -144.026 flat angles C4'-P-C4' energy: -129.322 flat angles P-C4'-P energy: -96.970 tors. eta vs tors. theta energy: -124.903 Dist. restrs. and SS energy: -181.800 (S_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: 439 Temperature: 1.300000 Total energy: -1861.230972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.230972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.830972 (E_RNA) where: Base-Base interactions energy: -1102.726 where: short stacking energy: -472.640 Base-Backbone interact. energy: -3.476 local terms energy: -569.628126 where: bonds (distance) C4'-P energy: -131.028 bonds (distance) P-C4' energy: -126.644 flat angles C4'-P-C4' energy: -130.742 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -90.683 Dist. restrs. and SS energy: -185.400 (S_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: 439 Temperature: 1.350000 Total energy: -1565.471168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.471168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1390.871168 (E_RNA) where: Base-Base interactions energy: -900.737 where: short stacking energy: -381.580 Base-Backbone interact. energy: 9.540 local terms energy: -499.674300 where: bonds (distance) C4'-P energy: -125.033 bonds (distance) P-C4' energy: -128.137 flat angles C4'-P-C4' energy: -125.905 flat angles P-C4'-P energy: -77.391 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: -174.600 (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: 440 Temperature: 0.900000 Total energy: -3349.276379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3349.276379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.676379 (E_RNA) where: Base-Base interactions energy: -2205.437 where: short stacking energy: -921.909 Base-Backbone interact. energy: -3.036 local terms energy: -957.203179 where: bonds (distance) C4'-P energy: -180.155 bonds (distance) P-C4' energy: -171.318 flat angles C4'-P-C4' energy: -197.092 flat angles P-C4'-P energy: -137.963 tors. eta vs tors. theta energy: -270.676 Dist. restrs. and SS energy: -183.600 (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: 440 Temperature: 0.950000 Total energy: -3192.245451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3192.245451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3023.045451 (E_RNA) where: Base-Base interactions energy: -2108.455 where: short stacking energy: -902.987 Base-Backbone interact. energy: -3.399 local terms energy: -911.192391 where: bonds (distance) C4'-P energy: -167.768 bonds (distance) P-C4' energy: -149.095 flat angles C4'-P-C4' energy: -192.810 flat angles P-C4'-P energy: -136.800 tors. eta vs tors. theta energy: -264.718 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -3012.583377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3012.583377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2832.583377 (E_RNA) where: Base-Base interactions energy: -2003.759 where: short stacking energy: -836.820 Base-Backbone interact. energy: 1.213 local terms energy: -830.037932 where: bonds (distance) C4'-P energy: -148.531 bonds (distance) P-C4' energy: -145.286 flat angles C4'-P-C4' energy: -192.183 flat angles P-C4'-P energy: -116.435 tors. eta vs tors. theta energy: -227.602 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2950.218007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.218007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2770.218007 (E_RNA) where: Base-Base interactions energy: -1942.718 where: short stacking energy: -795.146 Base-Backbone interact. energy: -7.111 local terms energy: -820.389420 where: bonds (distance) C4'-P energy: -139.763 bonds (distance) P-C4' energy: -151.468 flat angles C4'-P-C4' energy: -183.825 flat angles P-C4'-P energy: -125.166 tors. eta vs tors. theta energy: -220.167 Dist. restrs. and SS energy: -180.000 (S_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: 440 Temperature: 1.100000 Total energy: -2745.095540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.095540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.895540 (E_RNA) where: Base-Base interactions energy: -1815.477 where: short stacking energy: -774.322 Base-Backbone interact. energy: -2.299 local terms energy: -749.119764 where: bonds (distance) C4'-P energy: -110.516 bonds (distance) P-C4' energy: -148.651 flat angles C4'-P-C4' energy: -174.537 flat angles P-C4'-P energy: -116.660 tors. eta vs tors. theta energy: -198.757 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2674.841268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.841268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.641268 (E_RNA) where: Base-Base interactions energy: -1731.361 where: short stacking energy: -776.489 Base-Backbone interact. energy: -5.264 local terms energy: -760.016013 where: bonds (distance) C4'-P energy: -136.931 bonds (distance) P-C4' energy: -150.876 flat angles C4'-P-C4' energy: -169.103 flat angles P-C4'-P energy: -109.310 tors. eta vs tors. theta energy: -193.796 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2306.773974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.773974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.773974 (E_RNA) where: Base-Base interactions energy: -1429.604 where: short stacking energy: -625.521 Base-Backbone interact. energy: -4.050 local terms energy: -693.120317 where: bonds (distance) C4'-P energy: -132.011 bonds (distance) P-C4' energy: -143.209 flat angles C4'-P-C4' energy: -152.350 flat angles P-C4'-P energy: -100.674 tors. eta vs tors. theta energy: -164.877 Dist. restrs. and SS energy: -180.000 (S_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: 440 Temperature: 1.250000 Total energy: -2149.694189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.694189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.294189 (E_RNA) where: Base-Base interactions energy: -1353.531 where: short stacking energy: -611.083 Base-Backbone interact. energy: -0.188 local terms energy: -610.575619 where: bonds (distance) C4'-P energy: -114.000 bonds (distance) P-C4' energy: -131.363 flat angles C4'-P-C4' energy: -146.110 flat angles P-C4'-P energy: -94.789 tors. eta vs tors. theta energy: -124.313 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1844.651412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.651412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.051412 (E_RNA) where: Base-Base interactions energy: -1068.780 where: short stacking energy: -468.033 Base-Backbone interact. energy: -0.994 local terms energy: -591.276582 where: bonds (distance) C4'-P energy: -128.091 bonds (distance) P-C4' energy: -134.672 flat angles C4'-P-C4' energy: -146.151 flat angles P-C4'-P energy: -84.239 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: -183.600 (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: 440 Temperature: 1.350000 Total energy: -1626.179006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.179006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.579006 (E_RNA) where: Base-Base interactions energy: -905.645 where: short stacking energy: -381.167 Base-Backbone interact. energy: -4.115 local terms energy: -532.819202 where: bonds (distance) C4'-P energy: -133.395 bonds (distance) P-C4' energy: -146.843 flat angles C4'-P-C4' energy: -134.311 flat angles P-C4'-P energy: -66.902 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: -183.600 (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: 441 Temperature: 0.900000 Total energy: -3361.521275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3361.521275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3176.121275 (E_RNA) where: Base-Base interactions energy: -2257.239 where: short stacking energy: -917.483 Base-Backbone interact. energy: -0.729 local terms energy: -918.153221 where: bonds (distance) C4'-P energy: -150.862 bonds (distance) P-C4' energy: -158.714 flat angles C4'-P-C4' energy: -194.595 flat angles P-C4'-P energy: -130.330 tors. eta vs tors. theta energy: -283.652 Dist. restrs. and SS energy: -185.400 (S_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: 441 Temperature: 0.950000 Total energy: -3161.843448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.843448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2989.043448 (E_RNA) where: Base-Base interactions energy: -2113.829 where: short stacking energy: -889.642 Base-Backbone interact. energy: -2.447 local terms energy: -872.767700 where: bonds (distance) C4'-P energy: -154.333 bonds (distance) P-C4' energy: -155.356 flat angles C4'-P-C4' energy: -201.322 flat angles P-C4'-P energy: -110.132 tors. eta vs tors. theta energy: -251.625 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3055.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2875.276099 (E_RNA) where: Base-Base interactions energy: -2002.542 where: short stacking energy: -858.180 Base-Backbone interact. energy: -7.120 local terms energy: -865.614161 where: bonds (distance) C4'-P energy: -148.351 bonds (distance) P-C4' energy: -172.704 flat angles C4'-P-C4' energy: -190.748 flat angles P-C4'-P energy: -121.259 tors. eta vs tors. theta energy: -232.553 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -3002.053736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3002.053736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2825.653736 (E_RNA) where: Base-Base interactions energy: -1979.953 where: short stacking energy: -824.670 Base-Backbone interact. energy: -4.700 local terms energy: -840.999894 where: bonds (distance) C4'-P energy: -169.490 bonds (distance) P-C4' energy: -150.260 flat angles C4'-P-C4' energy: -186.378 flat angles P-C4'-P energy: -93.907 tors. eta vs tors. theta energy: -240.964 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2713.076624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.076624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.476624 (E_RNA) where: Base-Base interactions energy: -1768.327 where: short stacking energy: -765.525 Base-Backbone interact. energy: 0.387 local terms energy: -770.536614 where: bonds (distance) C4'-P energy: -149.870 bonds (distance) P-C4' energy: -150.321 flat angles C4'-P-C4' energy: -165.141 flat angles P-C4'-P energy: -106.003 tors. eta vs tors. theta energy: -199.202 Dist. restrs. and SS energy: -174.600 (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: 441 Temperature: 1.150000 Total energy: -2678.022834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.022834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.022834 (E_RNA) where: Base-Base interactions energy: -1768.978 where: short stacking energy: -756.114 Base-Backbone interact. energy: -0.754 local terms energy: -728.290589 where: bonds (distance) C4'-P energy: -127.302 bonds (distance) P-C4' energy: -150.021 flat angles C4'-P-C4' energy: -158.438 flat angles P-C4'-P energy: -99.079 tors. eta vs tors. theta energy: -193.450 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2292.613831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.813831 (E_RNA) where: Base-Base interactions energy: -1429.836 where: short stacking energy: -638.435 Base-Backbone interact. energy: -0.026 local terms energy: -689.951570 where: bonds (distance) C4'-P energy: -135.171 bonds (distance) P-C4' energy: -138.640 flat angles C4'-P-C4' energy: -154.129 flat angles P-C4'-P energy: -100.046 tors. eta vs tors. theta energy: -161.965 Dist. restrs. and SS energy: -172.800 (S_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: 441 Temperature: 1.250000 Total energy: -2132.621309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.621309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.821309 (E_RNA) where: Base-Base interactions energy: -1300.899 where: short stacking energy: -567.397 Base-Backbone interact. energy: 5.192 local terms energy: -655.114467 where: bonds (distance) C4'-P energy: -144.662 bonds (distance) P-C4' energy: -136.325 flat angles C4'-P-C4' energy: -153.321 flat angles P-C4'-P energy: -98.541 tors. eta vs tors. theta energy: -122.265 Dist. restrs. and SS energy: -181.800 (S_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: 441 Temperature: 1.300000 Total energy: -1841.191033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.191033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.191033 (E_RNA) where: Base-Base interactions energy: -1117.211 where: short stacking energy: -500.346 Base-Backbone interact. energy: 4.504 local terms energy: -548.483077 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -127.964 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -78.729 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: -180.000 (S_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: 441 Temperature: 1.350000 Total energy: -1578.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.217306 (E_RNA) where: Base-Base interactions energy: -874.827 where: short stacking energy: -390.909 Base-Backbone interact. energy: 1.563 local terms energy: -521.953400 where: bonds (distance) C4'-P energy: -118.699 bonds (distance) P-C4' energy: -127.866 flat angles C4'-P-C4' energy: -120.097 flat angles P-C4'-P energy: -94.800 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: -183.600 (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: 442 Temperature: 0.900000 Total energy: -3343.023684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3343.023684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3155.823684 (E_RNA) where: Base-Base interactions energy: -2231.285 where: short stacking energy: -920.221 Base-Backbone interact. energy: -4.953 local terms energy: -919.586076 where: bonds (distance) C4'-P energy: -158.312 bonds (distance) P-C4' energy: -164.581 flat angles C4'-P-C4' energy: -194.917 flat angles P-C4'-P energy: -124.020 tors. eta vs tors. theta energy: -277.756 Dist. restrs. and SS energy: -187.200 (S_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: 442 Temperature: 0.950000 Total energy: -3176.020078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3176.020078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.820078 (E_RNA) where: Base-Base interactions energy: -2121.552 where: short stacking energy: -887.112 Base-Backbone interact. energy: -3.607 local terms energy: -881.660623 where: bonds (distance) C4'-P energy: -164.893 bonds (distance) P-C4' energy: -147.154 flat angles C4'-P-C4' energy: -191.363 flat angles P-C4'-P energy: -119.051 tors. eta vs tors. theta energy: -259.200 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -3065.948027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3065.948027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2891.348027 (E_RNA) where: Base-Base interactions energy: -2044.869 where: short stacking energy: -868.942 Base-Backbone interact. energy: -6.918 local terms energy: -839.561559 where: bonds (distance) C4'-P energy: -150.930 bonds (distance) P-C4' energy: -155.916 flat angles C4'-P-C4' energy: -180.684 flat angles P-C4'-P energy: -123.370 tors. eta vs tors. theta energy: -228.662 Dist. restrs. and SS energy: -174.600 (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: 442 Temperature: 1.050000 Total energy: -2984.980295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.980295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.180295 (E_RNA) where: Base-Base interactions energy: -1969.490 where: short stacking energy: -818.433 Base-Backbone interact. energy: 1.102 local terms energy: -843.792075 where: bonds (distance) C4'-P energy: -152.117 bonds (distance) P-C4' energy: -156.353 flat angles C4'-P-C4' energy: -177.730 flat angles P-C4'-P energy: -125.944 tors. eta vs tors. theta energy: -231.648 Dist. restrs. and SS energy: -172.800 (S_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: 442 Temperature: 1.100000 Total energy: -2761.222104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.222104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.022104 (E_RNA) where: Base-Base interactions energy: -1813.353 where: short stacking energy: -778.058 Base-Backbone interact. energy: 0.498 local terms energy: -770.166728 where: bonds (distance) C4'-P energy: -118.867 bonds (distance) P-C4' energy: -150.831 flat angles C4'-P-C4' energy: -172.492 flat angles P-C4'-P energy: -121.232 tors. eta vs tors. theta energy: -206.745 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2691.082684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.082684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.282684 (E_RNA) where: Base-Base interactions energy: -1770.146 where: short stacking energy: -764.392 Base-Backbone interact. energy: -1.301 local terms energy: -737.835408 where: bonds (distance) C4'-P energy: -142.239 bonds (distance) P-C4' energy: -138.718 flat angles C4'-P-C4' energy: -161.800 flat angles P-C4'-P energy: -91.945 tors. eta vs tors. theta energy: -203.134 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2315.265559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.265559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.265559 (E_RNA) where: Base-Base interactions energy: -1476.670 where: short stacking energy: -613.338 Base-Backbone interact. energy: 1.625 local terms energy: -660.220423 where: bonds (distance) C4'-P energy: -128.299 bonds (distance) P-C4' energy: -137.297 flat angles C4'-P-C4' energy: -152.908 flat angles P-C4'-P energy: -99.096 tors. eta vs tors. theta energy: -142.620 Dist. restrs. and SS energy: -180.000 (S_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: 442 Temperature: 1.250000 Total energy: -2151.693760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.693760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.093760 (E_RNA) where: Base-Base interactions energy: -1308.803 where: short stacking energy: -565.042 Base-Backbone interact. energy: 2.726 local terms energy: -662.016677 where: bonds (distance) C4'-P energy: -134.603 bonds (distance) P-C4' energy: -141.034 flat angles C4'-P-C4' energy: -150.070 flat angles P-C4'-P energy: -105.207 tors. eta vs tors. theta energy: -131.102 Dist. restrs. and SS energy: -183.600 (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: 442 Temperature: 1.300000 Total energy: -1910.744071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.744071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.144071 (E_RNA) where: Base-Base interactions energy: -1136.515 where: short stacking energy: -514.708 Base-Backbone interact. energy: 0.907 local terms energy: -600.536823 where: bonds (distance) C4'-P energy: -133.903 bonds (distance) P-C4' energy: -142.846 flat angles C4'-P-C4' energy: -139.098 flat angles P-C4'-P energy: -72.290 tors. eta vs tors. theta energy: -112.399 Dist. restrs. and SS energy: -174.600 (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: 442 Temperature: 1.350000 Total energy: -1602.679570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.679570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.879570 (E_RNA) where: Base-Base interactions energy: -916.084 where: short stacking energy: -418.792 Base-Backbone interact. energy: 0.519 local terms energy: -505.314536 where: bonds (distance) C4'-P energy: -139.788 bonds (distance) P-C4' energy: -122.537 flat angles C4'-P-C4' energy: -118.058 flat angles P-C4'-P energy: -69.460 tors. eta vs tors. theta energy: -55.472 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -3339.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3339.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3153.833200 (E_RNA) where: Base-Base interactions energy: -2206.620 where: short stacking energy: -933.842 Base-Backbone interact. energy: -4.546 local terms energy: -942.667627 where: bonds (distance) C4'-P energy: -172.859 bonds (distance) P-C4' energy: -165.505 flat angles C4'-P-C4' energy: -199.310 flat angles P-C4'-P energy: -129.814 tors. eta vs tors. theta energy: -275.180 Dist. restrs. and SS energy: -185.400 (S_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: 443 Temperature: 0.950000 Total energy: -3180.303873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.303873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.303873 (E_RNA) where: Base-Base interactions energy: -2107.264 where: short stacking energy: -897.839 Base-Backbone interact. energy: -1.833 local terms energy: -900.206638 where: bonds (distance) C4'-P energy: -165.381 bonds (distance) P-C4' energy: -170.564 flat angles C4'-P-C4' energy: -183.395 flat angles P-C4'-P energy: -124.662 tors. eta vs tors. theta energy: -256.205 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -3023.450883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3023.450883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2850.650883 (E_RNA) where: Base-Base interactions energy: -1982.606 where: short stacking energy: -836.154 Base-Backbone interact. energy: -0.627 local terms energy: -867.418714 where: bonds (distance) C4'-P energy: -158.048 bonds (distance) P-C4' energy: -162.976 flat angles C4'-P-C4' energy: -184.347 flat angles P-C4'-P energy: -134.693 tors. eta vs tors. theta energy: -227.355 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2986.233753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.233753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.233753 (E_RNA) where: Base-Base interactions energy: -1966.472 where: short stacking energy: -828.967 Base-Backbone interact. energy: 1.227 local terms energy: -840.989182 where: bonds (distance) C4'-P energy: -150.670 bonds (distance) P-C4' energy: -145.838 flat angles C4'-P-C4' energy: -189.232 flat angles P-C4'-P energy: -116.703 tors. eta vs tors. theta energy: -238.546 Dist. restrs. and SS energy: -180.000 (S_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: 443 Temperature: 1.100000 Total energy: -2820.491575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2820.491575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.891575 (E_RNA) where: Base-Base interactions energy: -1829.978 where: short stacking energy: -798.825 Base-Backbone interact. energy: -4.191 local terms energy: -811.722800 where: bonds (distance) C4'-P energy: -146.323 bonds (distance) P-C4' energy: -138.860 flat angles C4'-P-C4' energy: -187.816 flat angles P-C4'-P energy: -109.781 tors. eta vs tors. theta energy: -228.943 Dist. restrs. and SS energy: -174.600 (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: 443 Temperature: 1.150000 Total energy: -2659.961554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.961554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.561554 (E_RNA) where: Base-Base interactions energy: -1716.662 where: short stacking energy: -744.532 Base-Backbone interact. energy: -3.527 local terms energy: -754.372699 where: bonds (distance) C4'-P energy: -136.826 bonds (distance) P-C4' energy: -131.367 flat angles C4'-P-C4' energy: -172.424 flat angles P-C4'-P energy: -107.511 tors. eta vs tors. theta energy: -206.244 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2385.312330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.312330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.112330 (E_RNA) where: Base-Base interactions energy: -1501.331 where: short stacking energy: -652.405 Base-Backbone interact. energy: -3.441 local terms energy: -702.340474 where: bonds (distance) C4'-P energy: -136.531 bonds (distance) P-C4' energy: -149.191 flat angles C4'-P-C4' energy: -161.916 flat angles P-C4'-P energy: -96.645 tors. eta vs tors. theta energy: -158.058 Dist. restrs. and SS energy: -178.200 (S_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: 443 Temperature: 1.250000 Total energy: -2131.531309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.531309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.931309 (E_RNA) where: Base-Base interactions energy: -1349.792 where: short stacking energy: -565.501 Base-Backbone interact. energy: 8.468 local terms energy: -606.606661 where: bonds (distance) C4'-P energy: -118.417 bonds (distance) P-C4' energy: -127.714 flat angles C4'-P-C4' energy: -133.100 flat angles P-C4'-P energy: -101.899 tors. eta vs tors. theta energy: -125.477 Dist. restrs. and SS energy: -183.600 (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: 443 Temperature: 1.300000 Total energy: -1903.629109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.629109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.029109 (E_RNA) where: Base-Base interactions energy: -1134.693 where: short stacking energy: -495.257 Base-Backbone interact. energy: 1.309 local terms energy: -586.644960 where: bonds (distance) C4'-P energy: -119.046 bonds (distance) P-C4' energy: -147.561 flat angles C4'-P-C4' energy: -132.300 flat angles P-C4'-P energy: -92.548 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: -183.600 (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: 443 Temperature: 1.350000 Total energy: -1600.861718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.861718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1420.861718 (E_RNA) where: Base-Base interactions energy: -869.894 where: short stacking energy: -414.000 Base-Backbone interact. energy: 1.983 local terms energy: -552.950258 where: bonds (distance) C4'-P energy: -109.703 bonds (distance) P-C4' energy: -149.372 flat angles C4'-P-C4' energy: -132.419 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -81.219 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -3346.820461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3346.820461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.220461 (E_RNA) where: Base-Base interactions energy: -2202.566 where: short stacking energy: -916.911 Base-Backbone interact. energy: -5.068 local terms energy: -955.586923 where: bonds (distance) C4'-P energy: -172.318 bonds (distance) P-C4' energy: -175.147 flat angles C4'-P-C4' energy: -190.300 flat angles P-C4'-P energy: -141.926 tors. eta vs tors. theta energy: -275.896 Dist. restrs. and SS energy: -183.600 (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: 444 Temperature: 0.950000 Total energy: -3204.120694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.120694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.320694 (E_RNA) where: Base-Base interactions energy: -2148.881 where: short stacking energy: -903.985 Base-Backbone interact. energy: -0.357 local terms energy: -882.082167 where: bonds (distance) C4'-P energy: -149.333 bonds (distance) P-C4' energy: -170.279 flat angles C4'-P-C4' energy: -180.457 flat angles P-C4'-P energy: -122.854 tors. eta vs tors. theta energy: -259.158 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3073.712128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.712128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.512128 (E_RNA) where: Base-Base interactions energy: -2021.536 where: short stacking energy: -861.866 Base-Backbone interact. energy: -5.631 local terms energy: -868.345841 where: bonds (distance) C4'-P energy: -158.315 bonds (distance) P-C4' energy: -165.604 flat angles C4'-P-C4' energy: -182.043 flat angles P-C4'-P energy: -125.691 tors. eta vs tors. theta energy: -236.693 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2946.075476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2946.075476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2775.075476 (E_RNA) where: Base-Base interactions energy: -1956.168 where: short stacking energy: -836.131 Base-Backbone interact. energy: -2.799 local terms energy: -816.108347 where: bonds (distance) C4'-P energy: -131.403 bonds (distance) P-C4' energy: -148.184 flat angles C4'-P-C4' energy: -181.247 flat angles P-C4'-P energy: -118.039 tors. eta vs tors. theta energy: -237.236 Dist. restrs. and SS energy: -171.000 (S_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: 444 Temperature: 1.100000 Total energy: -2753.592901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.592901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.592901 (E_RNA) where: Base-Base interactions energy: -1780.144 where: short stacking energy: -760.634 Base-Backbone interact. energy: -3.336 local terms energy: -790.113286 where: bonds (distance) C4'-P energy: -147.318 bonds (distance) P-C4' energy: -148.212 flat angles C4'-P-C4' energy: -172.510 flat angles P-C4'-P energy: -110.261 tors. eta vs tors. theta energy: -211.811 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2706.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.804976 (E_RNA) where: Base-Base interactions energy: -1726.408 where: short stacking energy: -746.892 Base-Backbone interact. energy: -4.837 local terms energy: -791.559574 where: bonds (distance) C4'-P energy: -155.039 bonds (distance) P-C4' energy: -177.317 flat angles C4'-P-C4' energy: -159.990 flat angles P-C4'-P energy: -100.790 tors. eta vs tors. theta energy: -198.425 Dist. restrs. and SS energy: -183.600 (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: 444 Temperature: 1.200000 Total energy: -2323.371386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.371386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.771386 (E_RNA) where: Base-Base interactions energy: -1468.439 where: short stacking energy: -643.354 Base-Backbone interact. energy: 0.945 local terms energy: -681.277768 where: bonds (distance) C4'-P energy: -134.930 bonds (distance) P-C4' energy: -123.896 flat angles C4'-P-C4' energy: -163.605 flat angles P-C4'-P energy: -97.935 tors. eta vs tors. theta energy: -160.912 Dist. restrs. and SS energy: -174.600 (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: 444 Temperature: 1.250000 Total energy: -2104.489089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.489089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.289089 (E_RNA) where: Base-Base interactions energy: -1284.403 where: short stacking energy: -553.147 Base-Backbone interact. energy: -1.442 local terms energy: -631.444160 where: bonds (distance) C4'-P energy: -129.871 bonds (distance) P-C4' energy: -145.347 flat angles C4'-P-C4' energy: -147.283 flat angles P-C4'-P energy: -96.456 tors. eta vs tors. theta energy: -112.487 Dist. restrs. and SS energy: -187.200 (S_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: 444 Temperature: 1.300000 Total energy: -1913.254499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.254499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.654499 (E_RNA) where: Base-Base interactions energy: -1144.542 where: short stacking energy: -505.853 Base-Backbone interact. energy: -0.007 local terms energy: -585.105988 where: bonds (distance) C4'-P energy: -120.771 bonds (distance) P-C4' energy: -140.791 flat angles C4'-P-C4' energy: -156.359 flat angles P-C4'-P energy: -83.541 tors. eta vs tors. theta energy: -83.643 Dist. restrs. and SS energy: -183.600 (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: 444 Temperature: 1.350000 Total energy: -1640.662701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.662701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.862701 (E_RNA) where: Base-Base interactions energy: -916.959 where: short stacking energy: -412.159 Base-Backbone interact. energy: -2.047 local terms energy: -539.856806 where: bonds (distance) C4'-P energy: -120.958 bonds (distance) P-C4' energy: -139.362 flat angles C4'-P-C4' energy: -134.720 flat angles P-C4'-P energy: -82.981 tors. eta vs tors. theta energy: -61.835 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -3335.941936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3335.941936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.541936 (E_RNA) where: Base-Base interactions energy: -2249.501 where: short stacking energy: -951.694 Base-Backbone interact. energy: -1.951 local terms energy: -899.090700 where: bonds (distance) C4'-P energy: -157.701 bonds (distance) P-C4' energy: -169.914 flat angles C4'-P-C4' energy: -167.324 flat angles P-C4'-P energy: -127.930 tors. eta vs tors. theta energy: -276.222 Dist. restrs. and SS energy: -185.400 (S_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: 445 Temperature: 0.950000 Total energy: -3168.574830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.574830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2995.774830 (E_RNA) where: Base-Base interactions energy: -2114.648 where: short stacking energy: -889.870 Base-Backbone interact. energy: -4.324 local terms energy: -876.803102 where: bonds (distance) C4'-P energy: -143.135 bonds (distance) P-C4' energy: -154.490 flat angles C4'-P-C4' energy: -188.323 flat angles P-C4'-P energy: -134.287 tors. eta vs tors. theta energy: -256.569 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3045.740440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.740440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.340440 (E_RNA) where: Base-Base interactions energy: -2014.849 where: short stacking energy: -836.012 Base-Backbone interact. energy: 0.776 local terms energy: -855.267464 where: bonds (distance) C4'-P energy: -151.178 bonds (distance) P-C4' energy: -157.661 flat angles C4'-P-C4' energy: -194.397 flat angles P-C4'-P energy: -126.030 tors. eta vs tors. theta energy: -226.001 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2999.462443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2999.462443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2821.262443 (E_RNA) where: Base-Base interactions energy: -2002.396 where: short stacking energy: -820.091 Base-Backbone interact. energy: -6.994 local terms energy: -811.872255 where: bonds (distance) C4'-P energy: -145.971 bonds (distance) P-C4' energy: -161.916 flat angles C4'-P-C4' energy: -173.991 flat angles P-C4'-P energy: -114.780 tors. eta vs tors. theta energy: -215.214 Dist. restrs. and SS energy: -178.200 (S_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: 445 Temperature: 1.100000 Total energy: -2771.270206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.270206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.070206 (E_RNA) where: Base-Base interactions energy: -1804.227 where: short stacking energy: -794.545 Base-Backbone interact. energy: -4.303 local terms energy: -784.539662 where: bonds (distance) C4'-P energy: -128.083 bonds (distance) P-C4' energy: -144.130 flat angles C4'-P-C4' energy: -173.845 flat angles P-C4'-P energy: -118.212 tors. eta vs tors. theta energy: -220.269 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -2719.432704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.432704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.032704 (E_RNA) where: Base-Base interactions energy: -1749.022 where: short stacking energy: -721.753 Base-Backbone interact. energy: -2.857 local terms energy: -782.153506 where: bonds (distance) C4'-P energy: -147.406 bonds (distance) P-C4' energy: -146.205 flat angles C4'-P-C4' energy: -175.063 flat angles P-C4'-P energy: -112.267 tors. eta vs tors. theta energy: -201.214 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2300.339801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.339801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.939801 (E_RNA) where: Base-Base interactions energy: -1465.675 where: short stacking energy: -663.605 Base-Backbone interact. energy: -0.364 local terms energy: -657.901337 where: bonds (distance) C4'-P energy: -114.727 bonds (distance) P-C4' energy: -123.787 flat angles C4'-P-C4' energy: -153.862 flat angles P-C4'-P energy: -94.292 tors. eta vs tors. theta energy: -171.233 Dist. restrs. and SS energy: -176.400 (S_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: 445 Temperature: 1.250000 Total energy: -2158.421685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.421685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.821685 (E_RNA) where: Base-Base interactions energy: -1303.589 where: short stacking energy: -593.121 Base-Backbone interact. energy: -1.014 local terms energy: -670.218476 where: bonds (distance) C4'-P energy: -120.944 bonds (distance) P-C4' energy: -150.250 flat angles C4'-P-C4' energy: -151.724 flat angles P-C4'-P energy: -114.769 tors. eta vs tors. theta energy: -132.532 Dist. restrs. and SS energy: -183.600 (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: 445 Temperature: 1.300000 Total energy: -1975.198770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.198770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.798770 (E_RNA) where: Base-Base interactions energy: -1206.155 where: short stacking energy: -535.053 Base-Backbone interact. energy: -2.748 local terms energy: -580.895623 where: bonds (distance) C4'-P energy: -109.813 bonds (distance) P-C4' energy: -132.033 flat angles C4'-P-C4' energy: -154.647 flat angles P-C4'-P energy: -82.319 tors. eta vs tors. theta energy: -102.084 Dist. restrs. and SS energy: -185.400 (S_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: 445 Temperature: 1.350000 Total energy: -1674.774292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.774292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.374292 (E_RNA) where: Base-Base interactions energy: -963.702 where: short stacking energy: -455.837 Base-Backbone interact. energy: 0.602 local terms energy: -535.274394 where: bonds (distance) C4'-P energy: -138.019 bonds (distance) P-C4' energy: -124.703 flat angles C4'-P-C4' energy: -118.309 flat angles P-C4'-P energy: -80.910 tors. eta vs tors. theta energy: -73.333 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -3321.967332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.967332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.767332 (E_RNA) where: Base-Base interactions energy: -2212.555 where: short stacking energy: -931.128 Base-Backbone interact. energy: -4.955 local terms energy: -917.256871 where: bonds (distance) C4'-P energy: -167.008 bonds (distance) P-C4' energy: -160.904 flat angles C4'-P-C4' energy: -189.850 flat angles P-C4'-P energy: -126.598 tors. eta vs tors. theta energy: -272.897 Dist. restrs. and SS energy: -187.200 (S_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: 446 Temperature: 0.950000 Total energy: -3207.778226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3207.778226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3036.778226 (E_RNA) where: Base-Base interactions energy: -2120.313 where: short stacking energy: -898.638 Base-Backbone interact. energy: -3.613 local terms energy: -912.852088 where: bonds (distance) C4'-P energy: -156.715 bonds (distance) P-C4' energy: -162.466 flat angles C4'-P-C4' energy: -193.648 flat angles P-C4'-P energy: -134.870 tors. eta vs tors. theta energy: -265.153 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -3053.819665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.819665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2881.019665 (E_RNA) where: Base-Base interactions energy: -2051.830 where: short stacking energy: -883.873 Base-Backbone interact. energy: -3.335 local terms energy: -825.854823 where: bonds (distance) C4'-P energy: -156.870 bonds (distance) P-C4' energy: -135.484 flat angles C4'-P-C4' energy: -174.546 flat angles P-C4'-P energy: -116.004 tors. eta vs tors. theta energy: -242.951 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -3016.302641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3016.302641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2841.702641 (E_RNA) where: Base-Base interactions energy: -1996.694 where: short stacking energy: -845.103 Base-Backbone interact. energy: -1.796 local terms energy: -843.212635 where: bonds (distance) C4'-P energy: -142.386 bonds (distance) P-C4' energy: -166.308 flat angles C4'-P-C4' energy: -186.280 flat angles P-C4'-P energy: -109.631 tors. eta vs tors. theta energy: -238.607 Dist. restrs. and SS energy: -174.600 (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: 446 Temperature: 1.100000 Total energy: -2734.652707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.652707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.052707 (E_RNA) where: Base-Base interactions energy: -1774.644 where: short stacking energy: -749.363 Base-Backbone interact. energy: -6.855 local terms energy: -778.553298 where: bonds (distance) C4'-P energy: -147.193 bonds (distance) P-C4' energy: -133.306 flat angles C4'-P-C4' energy: -182.093 flat angles P-C4'-P energy: -107.521 tors. eta vs tors. theta energy: -208.440 Dist. restrs. and SS energy: -174.600 (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: 446 Temperature: 1.150000 Total energy: -2699.225891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.225891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.025891 (E_RNA) where: Base-Base interactions energy: -1743.168 where: short stacking energy: -702.814 Base-Backbone interact. energy: 0.053 local terms energy: -768.911222 where: bonds (distance) C4'-P energy: -126.681 bonds (distance) P-C4' energy: -158.785 flat angles C4'-P-C4' energy: -168.832 flat angles P-C4'-P energy: -110.401 tors. eta vs tors. theta energy: -204.212 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2346.553832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.553832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.753832 (E_RNA) where: Base-Base interactions energy: -1471.504 where: short stacking energy: -623.986 Base-Backbone interact. energy: -2.920 local terms energy: -690.330250 where: bonds (distance) C4'-P energy: -145.951 bonds (distance) P-C4' energy: -138.889 flat angles C4'-P-C4' energy: -166.166 flat angles P-C4'-P energy: -84.490 tors. eta vs tors. theta energy: -154.835 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2117.127034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.127034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.727034 (E_RNA) where: Base-Base interactions energy: -1308.955 where: short stacking energy: -581.686 Base-Backbone interact. energy: -0.983 local terms energy: -630.789729 where: bonds (distance) C4'-P energy: -142.637 bonds (distance) P-C4' energy: -136.105 flat angles C4'-P-C4' energy: -141.700 flat angles P-C4'-P energy: -80.789 tors. eta vs tors. theta energy: -129.558 Dist. restrs. and SS energy: -176.400 (S_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: 446 Temperature: 1.300000 Total energy: -1833.552117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.552117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.552117 (E_RNA) where: Base-Base interactions energy: -1108.749 where: short stacking energy: -470.412 Base-Backbone interact. energy: -2.811 local terms energy: -541.992019 where: bonds (distance) C4'-P energy: -142.203 bonds (distance) P-C4' energy: -129.101 flat angles C4'-P-C4' energy: -129.324 flat angles P-C4'-P energy: -90.747 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1620.773346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.773346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1440.773346 (E_RNA) where: Base-Base interactions energy: -939.169 where: short stacking energy: -401.423 Base-Backbone interact. energy: 4.287 local terms energy: -505.891073 where: bonds (distance) C4'-P energy: -132.681 bonds (distance) P-C4' energy: -118.508 flat angles C4'-P-C4' energy: -118.342 flat angles P-C4'-P energy: -75.395 tors. eta vs tors. theta energy: -60.966 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -3318.615678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.615678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.215678 (E_RNA) where: Base-Base interactions energy: -2203.193 where: short stacking energy: -931.092 Base-Backbone interact. energy: -4.344 local terms energy: -925.678954 where: bonds (distance) C4'-P energy: -167.728 bonds (distance) P-C4' energy: -164.013 flat angles C4'-P-C4' energy: -197.906 flat angles P-C4'-P energy: -128.466 tors. eta vs tors. theta energy: -267.565 Dist. restrs. and SS energy: -185.400 (S_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: 447 Temperature: 0.950000 Total energy: -3169.144849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3169.144849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2996.344849 (E_RNA) where: Base-Base interactions energy: -2113.311 where: short stacking energy: -898.483 Base-Backbone interact. energy: -0.699 local terms energy: -882.335042 where: bonds (distance) C4'-P energy: -161.000 bonds (distance) P-C4' energy: -156.909 flat angles C4'-P-C4' energy: -187.238 flat angles P-C4'-P energy: -121.871 tors. eta vs tors. theta energy: -255.318 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -3040.049563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3040.049563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2860.049563 (E_RNA) where: Base-Base interactions energy: -2017.197 where: short stacking energy: -836.737 Base-Backbone interact. energy: -3.570 local terms energy: -839.282285 where: bonds (distance) C4'-P energy: -157.346 bonds (distance) P-C4' energy: -141.524 flat angles C4'-P-C4' energy: -192.939 flat angles P-C4'-P energy: -129.805 tors. eta vs tors. theta energy: -217.668 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2998.548846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.548846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.148846 (E_RNA) where: Base-Base interactions energy: -1983.404 where: short stacking energy: -830.891 Base-Backbone interact. energy: -5.767 local terms energy: -832.978173 where: bonds (distance) C4'-P energy: -146.662 bonds (distance) P-C4' energy: -158.724 flat angles C4'-P-C4' energy: -175.561 flat angles P-C4'-P energy: -118.438 tors. eta vs tors. theta energy: -233.593 Dist. restrs. and SS energy: -176.400 (S_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: 447 Temperature: 1.100000 Total energy: -2791.389967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.389967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.389967 (E_RNA) where: Base-Base interactions energy: -1820.879 where: short stacking energy: -763.224 Base-Backbone interact. energy: 5.211 local terms energy: -795.721976 where: bonds (distance) C4'-P energy: -152.740 bonds (distance) P-C4' energy: -147.237 flat angles C4'-P-C4' energy: -173.198 flat angles P-C4'-P energy: -103.940 tors. eta vs tors. theta energy: -218.607 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2765.185216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2765.185216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.985216 (E_RNA) where: Base-Base interactions energy: -1818.539 where: short stacking energy: -775.158 Base-Backbone interact. energy: -4.307 local terms energy: -755.138908 where: bonds (distance) C4'-P energy: -142.611 bonds (distance) P-C4' energy: -131.461 flat angles C4'-P-C4' energy: -163.274 flat angles P-C4'-P energy: -99.653 tors. eta vs tors. theta energy: -218.139 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2357.849458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.849458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.049458 (E_RNA) where: Base-Base interactions energy: -1475.295 where: short stacking energy: -652.916 Base-Backbone interact. energy: -1.280 local terms energy: -699.474963 where: bonds (distance) C4'-P energy: -119.057 bonds (distance) P-C4' energy: -154.981 flat angles C4'-P-C4' energy: -162.039 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -171.146 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2115.358331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.358331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.958331 (E_RNA) where: Base-Base interactions energy: -1330.453 where: short stacking energy: -554.676 Base-Backbone interact. energy: -1.662 local terms energy: -606.842536 where: bonds (distance) C4'-P energy: -132.110 bonds (distance) P-C4' energy: -133.522 flat angles C4'-P-C4' energy: -137.786 flat angles P-C4'-P energy: -84.068 tors. eta vs tors. theta energy: -119.356 Dist. restrs. and SS energy: -176.400 (S_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: -1785.810248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.810248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.210248 (E_RNA) where: Base-Base interactions energy: -1024.962 where: short stacking energy: -449.413 Base-Backbone interact. energy: 1.148 local terms energy: -578.396678 where: bonds (distance) C4'-P energy: -123.040 bonds (distance) P-C4' energy: -136.783 flat angles C4'-P-C4' energy: -155.109 flat angles P-C4'-P energy: -84.287 tors. eta vs tors. theta energy: -79.177 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1612.685973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.685973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.085973 (E_RNA) where: Base-Base interactions energy: -939.160 where: short stacking energy: -416.142 Base-Backbone interact. energy: 4.690 local terms energy: -494.615254 where: bonds (distance) C4'-P energy: -117.167 bonds (distance) P-C4' energy: -131.477 flat angles C4'-P-C4' energy: -116.468 flat angles P-C4'-P energy: -78.750 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: -183.600 (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: 448 Temperature: 0.900000 Total energy: -3328.346332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3328.346332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3141.146332 (E_RNA) where: Base-Base interactions energy: -2210.107 where: short stacking energy: -924.348 Base-Backbone interact. energy: -3.895 local terms energy: -927.144645 where: bonds (distance) C4'-P energy: -164.595 bonds (distance) P-C4' energy: -179.418 flat angles C4'-P-C4' energy: -189.008 flat angles P-C4'-P energy: -122.839 tors. eta vs tors. theta energy: -271.284 Dist. restrs. and SS energy: -187.200 (S_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: 448 Temperature: 0.950000 Total energy: -3171.393830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.393830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.593830 (E_RNA) where: Base-Base interactions energy: -2097.235 where: short stacking energy: -874.792 Base-Backbone interact. energy: -0.119 local terms energy: -901.239910 where: bonds (distance) C4'-P energy: -167.435 bonds (distance) P-C4' energy: -170.209 flat angles C4'-P-C4' energy: -182.233 flat angles P-C4'-P energy: -122.250 tors. eta vs tors. theta energy: -259.113 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -3052.232591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.232591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.032591 (E_RNA) where: Base-Base interactions energy: -1979.914 where: short stacking energy: -873.901 Base-Backbone interact. energy: -4.675 local terms energy: -889.444330 where: bonds (distance) C4'-P energy: -159.411 bonds (distance) P-C4' energy: -168.064 flat angles C4'-P-C4' energy: -189.911 flat angles P-C4'-P energy: -132.191 tors. eta vs tors. theta energy: -239.868 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2981.322828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2981.322828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2803.122828 (E_RNA) where: Base-Base interactions energy: -1973.825 where: short stacking energy: -816.764 Base-Backbone interact. energy: -3.272 local terms energy: -826.026224 where: bonds (distance) C4'-P energy: -161.425 bonds (distance) P-C4' energy: -154.369 flat angles C4'-P-C4' energy: -180.339 flat angles P-C4'-P energy: -96.174 tors. eta vs tors. theta energy: -233.719 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2790.293559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2790.293559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.093559 (E_RNA) where: Base-Base interactions energy: -1793.173 where: short stacking energy: -782.241 Base-Backbone interact. energy: -3.353 local terms energy: -815.567842 where: bonds (distance) C4'-P energy: -141.719 bonds (distance) P-C4' energy: -167.256 flat angles C4'-P-C4' energy: -166.669 flat angles P-C4'-P energy: -117.531 tors. eta vs tors. theta energy: -222.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2743.938934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.938934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.338934 (E_RNA) where: Base-Base interactions energy: -1812.821 where: short stacking energy: -810.383 Base-Backbone interact. energy: -2.295 local terms energy: -745.222364 where: bonds (distance) C4'-P energy: -124.743 bonds (distance) P-C4' energy: -145.142 flat angles C4'-P-C4' energy: -162.602 flat angles P-C4'-P energy: -96.597 tors. eta vs tors. theta energy: -216.138 Dist. restrs. and SS energy: -183.600 (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: 448 Temperature: 1.200000 Total energy: -2350.967707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.967707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.567707 (E_RNA) where: Base-Base interactions energy: -1484.369 where: short stacking energy: -610.103 Base-Backbone interact. energy: 1.215 local terms energy: -682.413698 where: bonds (distance) C4'-P energy: -140.544 bonds (distance) P-C4' energy: -148.094 flat angles C4'-P-C4' energy: -159.627 flat angles P-C4'-P energy: -93.630 tors. eta vs tors. theta energy: -140.519 Dist. restrs. and SS energy: -185.400 (S_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: 448 Temperature: 1.250000 Total energy: -2107.311533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.311533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.111533 (E_RNA) where: Base-Base interactions energy: -1346.037 where: short stacking energy: -616.268 Base-Backbone interact. energy: 5.223 local terms energy: -588.297976 where: bonds (distance) C4'-P energy: -134.306 bonds (distance) P-C4' energy: -119.911 flat angles C4'-P-C4' energy: -131.236 flat angles P-C4'-P energy: -87.184 tors. eta vs tors. theta energy: -115.661 Dist. restrs. and SS energy: -178.200 (S_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: -1795.062596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.062596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.662596 (E_RNA) where: Base-Base interactions energy: -1027.653 where: short stacking energy: -471.749 Base-Backbone interact. energy: 2.363 local terms energy: -593.372016 where: bonds (distance) C4'-P energy: -133.656 bonds (distance) P-C4' energy: -137.299 flat angles C4'-P-C4' energy: -145.318 flat angles P-C4'-P energy: -87.017 tors. eta vs tors. theta energy: -90.083 Dist. restrs. and SS energy: -176.400 (S_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: 448 Temperature: 1.350000 Total energy: -1626.697777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.697777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1446.697777 (E_RNA) where: Base-Base interactions energy: -913.058 where: short stacking energy: -418.344 Base-Backbone interact. energy: -0.439 local terms energy: -533.201391 where: bonds (distance) C4'-P energy: -143.626 bonds (distance) P-C4' energy: -122.986 flat angles C4'-P-C4' energy: -119.127 flat angles P-C4'-P energy: -88.372 tors. eta vs tors. theta energy: -59.089 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -3320.689702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.689702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3133.489702 (E_RNA) where: Base-Base interactions energy: -2230.425 where: short stacking energy: -934.009 Base-Backbone interact. energy: -2.440 local terms energy: -900.624990 where: bonds (distance) C4'-P energy: -168.844 bonds (distance) P-C4' energy: -157.955 flat angles C4'-P-C4' energy: -178.738 flat angles P-C4'-P energy: -133.265 tors. eta vs tors. theta energy: -261.824 Dist. restrs. and SS energy: -187.200 (S_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: -3204.082703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3204.082703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3033.082703 (E_RNA) where: Base-Base interactions energy: -2114.346 where: short stacking energy: -906.292 Base-Backbone interact. energy: -7.965 local terms energy: -910.771461 where: bonds (distance) C4'-P energy: -148.345 bonds (distance) P-C4' energy: -169.982 flat angles C4'-P-C4' energy: -194.237 flat angles P-C4'-P energy: -144.363 tors. eta vs tors. theta energy: -253.844 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -3044.831027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3044.831027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2868.431027 (E_RNA) where: Base-Base interactions energy: -2016.489 where: short stacking energy: -846.888 Base-Backbone interact. energy: -4.190 local terms energy: -847.752925 where: bonds (distance) C4'-P energy: -151.137 bonds (distance) P-C4' energy: -156.097 flat angles C4'-P-C4' energy: -183.327 flat angles P-C4'-P energy: -136.958 tors. eta vs tors. theta energy: -220.235 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2958.882853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2958.882853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2786.082853 (E_RNA) where: Base-Base interactions energy: -1975.613 where: short stacking energy: -841.880 Base-Backbone interact. energy: -3.466 local terms energy: -807.003161 where: bonds (distance) C4'-P energy: -157.442 bonds (distance) P-C4' energy: -125.844 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -112.864 tors. eta vs tors. theta energy: -229.277 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2792.010892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.010892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.810892 (E_RNA) where: Base-Base interactions energy: -1818.124 where: short stacking energy: -777.499 Base-Backbone interact. energy: -1.186 local terms energy: -794.500815 where: bonds (distance) C4'-P energy: -156.524 bonds (distance) P-C4' energy: -133.162 flat angles C4'-P-C4' energy: -171.473 flat angles P-C4'-P energy: -119.506 tors. eta vs tors. theta energy: -213.835 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2734.374065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.374065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.574065 (E_RNA) where: Base-Base interactions energy: -1779.651 where: short stacking energy: -795.927 Base-Backbone interact. energy: -2.944 local terms energy: -769.978312 where: bonds (distance) C4'-P energy: -127.238 bonds (distance) P-C4' energy: -137.728 flat angles C4'-P-C4' energy: -180.649 flat angles P-C4'-P energy: -101.093 tors. eta vs tors. theta energy: -223.270 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2369.268176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.268176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.868176 (E_RNA) where: Base-Base interactions energy: -1498.140 where: short stacking energy: -649.416 Base-Backbone interact. energy: -1.883 local terms energy: -683.844893 where: bonds (distance) C4'-P energy: -122.743 bonds (distance) P-C4' energy: -151.510 flat angles C4'-P-C4' energy: -153.202 flat angles P-C4'-P energy: -93.398 tors. eta vs tors. theta energy: -162.993 Dist. restrs. and SS energy: -185.400 (S_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: 449 Temperature: 1.250000 Total energy: -2163.922725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.922725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.122725 (E_RNA) where: Base-Base interactions energy: -1373.888 where: short stacking energy: -583.444 Base-Backbone interact. energy: -2.959 local terms energy: -605.276188 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -114.460 flat angles C4'-P-C4' energy: -142.808 flat angles P-C4'-P energy: -103.607 tors. eta vs tors. theta energy: -116.331 Dist. restrs. and SS energy: -181.800 (S_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: 449 Temperature: 1.300000 Total energy: -1877.717217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.717217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.917217 (E_RNA) where: Base-Base interactions energy: -1082.192 where: short stacking energy: -488.091 Base-Backbone interact. energy: -2.684 local terms energy: -611.041361 where: bonds (distance) C4'-P energy: -140.368 bonds (distance) P-C4' energy: -167.811 flat angles C4'-P-C4' energy: -130.914 flat angles P-C4'-P energy: -89.862 tors. eta vs tors. theta energy: -82.087 Dist. restrs. and SS energy: -181.800 (S_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: 449 Temperature: 1.350000 Total energy: -1658.939617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.939617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1480.739617 (E_RNA) where: Base-Base interactions energy: -952.418 where: short stacking energy: -439.070 Base-Backbone interact. energy: 3.354 local terms energy: -531.676401 where: bonds (distance) C4'-P energy: -116.756 bonds (distance) P-C4' energy: -134.914 flat angles C4'-P-C4' energy: -124.321 flat angles P-C4'-P energy: -81.271 tors. eta vs tors. theta energy: -74.414 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -3347.612133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.612133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3164.012133 (E_RNA) where: Base-Base interactions energy: -2240.422 where: short stacking energy: -931.682 Base-Backbone interact. energy: -2.862 local terms energy: -920.727821 where: bonds (distance) C4'-P energy: -162.794 bonds (distance) P-C4' energy: -151.031 flat angles C4'-P-C4' energy: -200.436 flat angles P-C4'-P energy: -134.327 tors. eta vs tors. theta energy: -272.138 Dist. restrs. and SS energy: -183.600 (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: 450 Temperature: 0.950000 Total energy: -3224.979758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3224.979758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3053.979758 (E_RNA) where: Base-Base interactions energy: -2136.262 where: short stacking energy: -911.133 Base-Backbone interact. energy: -3.086 local terms energy: -914.632050 where: bonds (distance) C4'-P energy: -166.865 bonds (distance) P-C4' energy: -168.443 flat angles C4'-P-C4' energy: -185.251 flat angles P-C4'-P energy: -127.685 tors. eta vs tors. theta energy: -266.388 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -3038.743663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.743663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2862.343663 (E_RNA) where: Base-Base interactions energy: -2003.260 where: short stacking energy: -844.236 Base-Backbone interact. energy: 0.599 local terms energy: -859.682351 where: bonds (distance) C4'-P energy: -157.157 bonds (distance) P-C4' energy: -169.204 flat angles C4'-P-C4' energy: -174.315 flat angles P-C4'-P energy: -127.446 tors. eta vs tors. theta energy: -231.560 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -2983.620975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.620975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2809.020975 (E_RNA) where: Base-Base interactions energy: -1970.010 where: short stacking energy: -824.133 Base-Backbone interact. energy: -6.739 local terms energy: -832.271571 where: bonds (distance) C4'-P energy: -142.284 bonds (distance) P-C4' energy: -167.450 flat angles C4'-P-C4' energy: -173.238 flat angles P-C4'-P energy: -115.298 tors. eta vs tors. theta energy: -234.003 Dist. restrs. and SS energy: -174.600 (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: 450 Temperature: 1.100000 Total energy: -2811.744666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.744666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.344666 (E_RNA) where: Base-Base interactions energy: -1855.222 where: short stacking energy: -743.090 Base-Backbone interact. energy: -4.593 local terms energy: -775.530166 where: bonds (distance) C4'-P energy: -152.375 bonds (distance) P-C4' energy: -152.627 flat angles C4'-P-C4' energy: -150.382 flat angles P-C4'-P energy: -115.963 tors. eta vs tors. theta energy: -204.184 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2710.813070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.813070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.013070 (E_RNA) where: Base-Base interactions energy: -1750.192 where: short stacking energy: -752.663 Base-Backbone interact. energy: 2.129 local terms energy: -780.950495 where: bonds (distance) C4'-P energy: -137.730 bonds (distance) P-C4' energy: -141.053 flat angles C4'-P-C4' energy: -182.566 flat angles P-C4'-P energy: -109.864 tors. eta vs tors. theta energy: -209.738 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2269.922787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.922787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.922787 (E_RNA) where: Base-Base interactions energy: -1410.498 where: short stacking energy: -603.497 Base-Backbone interact. energy: -3.403 local terms energy: -676.021616 where: bonds (distance) C4'-P energy: -157.533 bonds (distance) P-C4' energy: -145.324 flat angles C4'-P-C4' energy: -148.967 flat angles P-C4'-P energy: -84.147 tors. eta vs tors. theta energy: -140.051 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2168.151572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.151572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.551572 (E_RNA) where: Base-Base interactions energy: -1341.449 where: short stacking energy: -591.170 Base-Backbone interact. energy: 0.734 local terms energy: -643.836459 where: bonds (distance) C4'-P energy: -107.949 bonds (distance) P-C4' energy: -135.528 flat angles C4'-P-C4' energy: -140.976 flat angles P-C4'-P energy: -108.696 tors. eta vs tors. theta energy: -150.687 Dist. restrs. and SS energy: -183.600 (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: 450 Temperature: 1.300000 Total energy: -1844.289237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.289237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.889237 (E_RNA) where: Base-Base interactions energy: -1109.560 where: short stacking energy: -473.743 Base-Backbone interact. energy: -1.686 local terms energy: -556.642780 where: bonds (distance) C4'-P energy: -124.598 bonds (distance) P-C4' energy: -139.622 flat angles C4'-P-C4' energy: -124.304 flat angles P-C4'-P energy: -91.322 tors. eta vs tors. theta energy: -76.797 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1620.565114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.565114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.365114 (E_RNA) where: Base-Base interactions energy: -908.837 where: short stacking energy: -421.164 Base-Backbone interact. energy: -1.462 local terms energy: -532.066266 where: bonds (distance) C4'-P energy: -138.270 bonds (distance) P-C4' energy: -129.869 flat angles C4'-P-C4' energy: -129.565 flat angles P-C4'-P energy: -82.271 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -3337.928286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3337.928286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3152.528286 (E_RNA) where: Base-Base interactions energy: -2242.485 where: short stacking energy: -932.009 Base-Backbone interact. energy: 0.819 local terms energy: -910.862294 where: bonds (distance) C4'-P energy: -172.557 bonds (distance) P-C4' energy: -157.339 flat angles C4'-P-C4' energy: -197.740 flat angles P-C4'-P energy: -113.996 tors. eta vs tors. theta energy: -269.230 Dist. restrs. and SS energy: -185.400 (S_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: 451 Temperature: 0.950000 Total energy: -3179.896636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3179.896636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3008.896636 (E_RNA) where: Base-Base interactions energy: -2115.717 where: short stacking energy: -874.216 Base-Backbone interact. energy: 0.056 local terms energy: -893.236031 where: bonds (distance) C4'-P energy: -169.255 bonds (distance) P-C4' energy: -149.746 flat angles C4'-P-C4' energy: -195.832 flat angles P-C4'-P energy: -121.873 tors. eta vs tors. theta energy: -256.529 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -3053.064275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3053.064275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.864275 (E_RNA) where: Base-Base interactions energy: -2018.389 where: short stacking energy: -844.534 Base-Backbone interact. energy: -6.553 local terms energy: -849.922075 where: bonds (distance) C4'-P energy: -149.294 bonds (distance) P-C4' energy: -168.751 flat angles C4'-P-C4' energy: -176.027 flat angles P-C4'-P energy: -119.320 tors. eta vs tors. theta energy: -236.531 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2997.582356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2997.582356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.982356 (E_RNA) where: Base-Base interactions energy: -1996.369 where: short stacking energy: -818.595 Base-Backbone interact. energy: 2.922 local terms energy: -829.536273 where: bonds (distance) C4'-P energy: -166.458 bonds (distance) P-C4' energy: -162.890 flat angles C4'-P-C4' energy: -157.594 flat angles P-C4'-P energy: -115.869 tors. eta vs tors. theta energy: -226.726 Dist. restrs. and SS energy: -174.600 (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: 451 Temperature: 1.100000 Total energy: -2834.525167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2834.525167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.525167 (E_RNA) where: Base-Base interactions energy: -1869.268 where: short stacking energy: -787.248 Base-Backbone interact. energy: -2.995 local terms energy: -782.261788 where: bonds (distance) C4'-P energy: -120.427 bonds (distance) P-C4' energy: -162.913 flat angles C4'-P-C4' energy: -171.573 flat angles P-C4'-P energy: -112.464 tors. eta vs tors. theta energy: -214.885 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2707.950290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.950290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.350290 (E_RNA) where: Base-Base interactions energy: -1769.352 where: short stacking energy: -750.697 Base-Backbone interact. energy: 1.634 local terms energy: -756.631962 where: bonds (distance) C4'-P energy: -145.683 bonds (distance) P-C4' energy: -145.402 flat angles C4'-P-C4' energy: -155.174 flat angles P-C4'-P energy: -111.538 tors. eta vs tors. theta energy: -198.836 Dist. restrs. and SS energy: -183.600 (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: 451 Temperature: 1.200000 Total energy: -2477.141588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.141588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.141588 (E_RNA) where: Base-Base interactions energy: -1554.241 where: short stacking energy: -637.888 Base-Backbone interact. energy: -2.722 local terms energy: -740.178842 where: bonds (distance) C4'-P energy: -136.872 bonds (distance) P-C4' energy: -158.816 flat angles C4'-P-C4' energy: -162.907 flat angles P-C4'-P energy: -107.494 tors. eta vs tors. theta energy: -174.090 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2169.441960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.441960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.841960 (E_RNA) where: Base-Base interactions energy: -1367.869 where: short stacking energy: -584.716 Base-Backbone interact. energy: -3.444 local terms energy: -614.529059 where: bonds (distance) C4'-P energy: -124.790 bonds (distance) P-C4' energy: -141.307 flat angles C4'-P-C4' energy: -133.555 flat angles P-C4'-P energy: -88.825 tors. eta vs tors. theta energy: -126.052 Dist. restrs. and SS energy: -183.600 (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: 451 Temperature: 1.300000 Total energy: -1800.985236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.985236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.185236 (E_RNA) where: Base-Base interactions energy: -1063.469 where: short stacking energy: -486.250 Base-Backbone interact. energy: 0.510 local terms energy: -556.226241 where: bonds (distance) C4'-P energy: -136.769 bonds (distance) P-C4' energy: -138.134 flat angles C4'-P-C4' energy: -117.976 flat angles P-C4'-P energy: -68.950 tors. eta vs tors. theta energy: -94.398 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1654.656788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.656788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.456788 (E_RNA) where: Base-Base interactions energy: -937.201 where: short stacking energy: -415.781 Base-Backbone interact. energy: 0.539 local terms energy: -539.794875 where: bonds (distance) C4'-P energy: -134.453 bonds (distance) P-C4' energy: -118.567 flat angles C4'-P-C4' energy: -135.627 flat angles P-C4'-P energy: -91.383 tors. eta vs tors. theta energy: -59.765 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -3333.672047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3333.672047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.072047 (E_RNA) where: Base-Base interactions energy: -2224.760 where: short stacking energy: -926.073 Base-Backbone interact. energy: -2.941 local terms energy: -922.370982 where: bonds (distance) C4'-P energy: -158.648 bonds (distance) P-C4' energy: -162.158 flat angles C4'-P-C4' energy: -198.809 flat angles P-C4'-P energy: -126.055 tors. eta vs tors. theta energy: -276.700 Dist. restrs. and SS energy: -183.600 (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: 452 Temperature: 0.950000 Total energy: -3139.382503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3139.382503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.582503 (E_RNA) where: Base-Base interactions energy: -2091.030 where: short stacking energy: -876.923 Base-Backbone interact. energy: -4.049 local terms energy: -871.503197 where: bonds (distance) C4'-P energy: -159.358 bonds (distance) P-C4' energy: -155.356 flat angles C4'-P-C4' energy: -191.989 flat angles P-C4'-P energy: -114.415 tors. eta vs tors. theta energy: -250.385 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -3101.356588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3101.356588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.956588 (E_RNA) where: Base-Base interactions energy: -2072.588 where: short stacking energy: -889.912 Base-Backbone interact. energy: -4.857 local terms energy: -847.511363 where: bonds (distance) C4'-P energy: -139.868 bonds (distance) P-C4' energy: -155.996 flat angles C4'-P-C4' energy: -193.574 flat angles P-C4'-P energy: -109.040 tors. eta vs tors. theta energy: -249.034 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2983.796673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2983.796673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2805.596673 (E_RNA) where: Base-Base interactions energy: -1982.778 where: short stacking energy: -830.131 Base-Backbone interact. energy: -0.843 local terms energy: -821.976404 where: bonds (distance) C4'-P energy: -149.084 bonds (distance) P-C4' energy: -160.270 flat angles C4'-P-C4' energy: -179.470 flat angles P-C4'-P energy: -109.701 tors. eta vs tors. theta energy: -223.451 Dist. restrs. and SS energy: -178.200 (S_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: -2800.411451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2800.411451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.211451 (E_RNA) where: Base-Base interactions energy: -1838.381 where: short stacking energy: -763.277 Base-Backbone interact. energy: 4.696 local terms energy: -788.526226 where: bonds (distance) C4'-P energy: -137.354 bonds (distance) P-C4' energy: -160.304 flat angles C4'-P-C4' energy: -169.469 flat angles P-C4'-P energy: -105.145 tors. eta vs tors. theta energy: -216.254 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2707.489750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.489750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.889750 (E_RNA) where: Base-Base interactions energy: -1777.195 where: short stacking energy: -728.789 Base-Backbone interact. energy: 1.906 local terms energy: -748.600522 where: bonds (distance) C4'-P energy: -142.241 bonds (distance) P-C4' energy: -149.718 flat angles C4'-P-C4' energy: -170.342 flat angles P-C4'-P energy: -97.627 tors. eta vs tors. theta energy: -188.674 Dist. restrs. and SS energy: -183.600 (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: 452 Temperature: 1.200000 Total energy: -2398.022422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.022422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.222422 (E_RNA) where: Base-Base interactions energy: -1520.185 where: short stacking energy: -643.039 Base-Backbone interact. energy: -0.676 local terms energy: -695.361348 where: bonds (distance) C4'-P energy: -131.434 bonds (distance) P-C4' energy: -140.642 flat angles C4'-P-C4' energy: -157.617 flat angles P-C4'-P energy: -101.337 tors. eta vs tors. theta energy: -164.331 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2168.093972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.093972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.893972 (E_RNA) where: Base-Base interactions energy: -1341.028 where: short stacking energy: -580.494 Base-Backbone interact. energy: -2.273 local terms energy: -655.593284 where: bonds (distance) C4'-P energy: -136.341 bonds (distance) P-C4' energy: -118.321 flat angles C4'-P-C4' energy: -166.688 flat angles P-C4'-P energy: -93.577 tors. eta vs tors. theta energy: -140.667 Dist. restrs. and SS energy: -169.200 (S_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: 452 Temperature: 1.300000 Total energy: -1814.487197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.487197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.487197 (E_RNA) where: Base-Base interactions energy: -1026.453 where: short stacking energy: -482.871 Base-Backbone interact. energy: -1.361 local terms energy: -606.672924 where: bonds (distance) C4'-P energy: -128.309 bonds (distance) P-C4' energy: -152.158 flat angles C4'-P-C4' energy: -147.749 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1658.720824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.720824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.120824 (E_RNA) where: Base-Base interactions energy: -947.370 where: short stacking energy: -422.637 Base-Backbone interact. energy: -4.862 local terms energy: -522.888275 where: bonds (distance) C4'-P energy: -121.533 bonds (distance) P-C4' energy: -123.999 flat angles C4'-P-C4' energy: -133.479 flat angles P-C4'-P energy: -86.014 tors. eta vs tors. theta energy: -57.863 Dist. restrs. and SS energy: -183.600 (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: 453 Temperature: 0.900000 Total energy: -3324.360762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3324.360762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3138.960762 (E_RNA) where: Base-Base interactions energy: -2196.454 where: short stacking energy: -921.426 Base-Backbone interact. energy: -0.223 local terms energy: -942.283643 where: bonds (distance) C4'-P energy: -177.757 bonds (distance) P-C4' energy: -166.364 flat angles C4'-P-C4' energy: -192.378 flat angles P-C4'-P energy: -128.915 tors. eta vs tors. theta energy: -276.869 Dist. restrs. and SS energy: -185.400 (S_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: -3181.678153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3181.678153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.278153 (E_RNA) where: Base-Base interactions energy: -2105.506 where: short stacking energy: -865.622 Base-Backbone interact. energy: -2.004 local terms energy: -906.768097 where: bonds (distance) C4'-P energy: -169.418 bonds (distance) P-C4' energy: -172.054 flat angles C4'-P-C4' energy: -190.987 flat angles P-C4'-P energy: -131.553 tors. eta vs tors. theta energy: -242.755 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -3064.909095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.909095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.709095 (E_RNA) where: Base-Base interactions energy: -2031.216 where: short stacking energy: -847.145 Base-Backbone interact. energy: -2.568 local terms energy: -852.924777 where: bonds (distance) C4'-P energy: -160.309 bonds (distance) P-C4' energy: -152.757 flat angles C4'-P-C4' energy: -172.704 flat angles P-C4'-P energy: -126.010 tors. eta vs tors. theta energy: -241.145 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2986.672220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2986.672220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.672220 (E_RNA) where: Base-Base interactions energy: -1978.061 where: short stacking energy: -822.128 Base-Backbone interact. energy: 1.407 local terms energy: -830.017965 where: bonds (distance) C4'-P energy: -145.101 bonds (distance) P-C4' energy: -163.427 flat angles C4'-P-C4' energy: -176.641 flat angles P-C4'-P energy: -129.572 tors. eta vs tors. theta energy: -215.277 Dist. restrs. and SS energy: -180.000 (S_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: -2845.664961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2845.664961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.264961 (E_RNA) where: Base-Base interactions energy: -1895.477 where: short stacking energy: -800.753 Base-Backbone interact. energy: 4.676 local terms energy: -778.464344 where: bonds (distance) C4'-P energy: -144.185 bonds (distance) P-C4' energy: -133.635 flat angles C4'-P-C4' energy: -168.584 flat angles P-C4'-P energy: -111.136 tors. eta vs tors. theta energy: -220.924 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2678.534295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.534295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.734295 (E_RNA) where: Base-Base interactions energy: -1717.632 where: short stacking energy: -714.260 Base-Backbone interact. energy: -0.879 local terms energy: -778.223079 where: bonds (distance) C4'-P energy: -159.334 bonds (distance) P-C4' energy: -144.588 flat angles C4'-P-C4' energy: -168.286 flat angles P-C4'-P energy: -103.539 tors. eta vs tors. theta energy: -202.476 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2365.855030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.855030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.055030 (E_RNA) where: Base-Base interactions energy: -1497.823 where: short stacking energy: -647.397 Base-Backbone interact. energy: -1.583 local terms energy: -684.648908 where: bonds (distance) C4'-P energy: -139.772 bonds (distance) P-C4' energy: -144.217 flat angles C4'-P-C4' energy: -155.366 flat angles P-C4'-P energy: -87.456 tors. eta vs tors. theta energy: -157.837 Dist. restrs. and SS energy: -181.800 (S_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: 453 Temperature: 1.250000 Total energy: -2094.709801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.709801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.509801 (E_RNA) where: Base-Base interactions energy: -1278.572 where: short stacking energy: -555.497 Base-Backbone interact. energy: 4.334 local terms energy: -633.272202 where: bonds (distance) C4'-P energy: -122.451 bonds (distance) P-C4' energy: -151.626 flat angles C4'-P-C4' energy: -157.167 flat angles P-C4'-P energy: -81.227 tors. eta vs tors. theta energy: -120.801 Dist. restrs. and SS energy: -187.200 (S_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: -1858.832059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.832059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.232059 (E_RNA) where: Base-Base interactions energy: -1112.139 where: short stacking energy: -513.313 Base-Backbone interact. energy: 0.197 local terms energy: -563.290235 where: bonds (distance) C4'-P energy: -137.594 bonds (distance) P-C4' energy: -118.480 flat angles C4'-P-C4' energy: -143.537 flat angles P-C4'-P energy: -72.550 tors. eta vs tors. theta energy: -91.130 Dist. restrs. and SS energy: -183.600 (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: 453 Temperature: 1.350000 Total energy: -1560.776013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.776013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1375.376013 (E_RNA) where: Base-Base interactions energy: -877.827 where: short stacking energy: -405.512 Base-Backbone interact. energy: -4.779 local terms energy: -492.769719 where: bonds (distance) C4'-P energy: -121.021 bonds (distance) P-C4' energy: -149.535 flat angles C4'-P-C4' energy: -120.795 flat angles P-C4'-P energy: -64.133 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -3320.172424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.172424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.772424 (E_RNA) where: Base-Base interactions energy: -2204.919 where: short stacking energy: -920.297 Base-Backbone interact. energy: -4.418 local terms energy: -925.434932 where: bonds (distance) C4'-P energy: -161.458 bonds (distance) P-C4' energy: -159.554 flat angles C4'-P-C4' energy: -203.803 flat angles P-C4'-P energy: -134.754 tors. eta vs tors. theta energy: -265.867 Dist. restrs. and SS energy: -185.400 (S_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: 454 Temperature: 0.950000 Total energy: -3175.986614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3175.986614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.186614 (E_RNA) where: Base-Base interactions energy: -2107.591 where: short stacking energy: -890.327 Base-Backbone interact. energy: -3.249 local terms energy: -892.346868 where: bonds (distance) C4'-P energy: -149.122 bonds (distance) P-C4' energy: -157.974 flat angles C4'-P-C4' energy: -196.659 flat angles P-C4'-P energy: -137.586 tors. eta vs tors. theta energy: -251.005 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -3045.949076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3045.949076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2869.549076 (E_RNA) where: Base-Base interactions energy: -2007.515 where: short stacking energy: -852.866 Base-Backbone interact. energy: -3.995 local terms energy: -858.039134 where: bonds (distance) C4'-P energy: -156.349 bonds (distance) P-C4' energy: -159.933 flat angles C4'-P-C4' energy: -176.873 flat angles P-C4'-P energy: -137.007 tors. eta vs tors. theta energy: -227.877 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2988.786663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2988.786663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.386663 (E_RNA) where: Base-Base interactions energy: -1989.955 where: short stacking energy: -840.449 Base-Backbone interact. energy: -4.460 local terms energy: -817.970810 where: bonds (distance) C4'-P energy: -140.448 bonds (distance) P-C4' energy: -158.048 flat angles C4'-P-C4' energy: -179.018 flat angles P-C4'-P energy: -113.462 tors. eta vs tors. theta energy: -226.996 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2823.322269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2823.322269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.722269 (E_RNA) where: Base-Base interactions energy: -1847.968 where: short stacking energy: -806.676 Base-Backbone interact. energy: 0.501 local terms energy: -801.254918 where: bonds (distance) C4'-P energy: -132.879 bonds (distance) P-C4' energy: -155.763 flat angles C4'-P-C4' energy: -179.819 flat angles P-C4'-P energy: -107.274 tors. eta vs tors. theta energy: -225.519 Dist. restrs. and SS energy: -174.600 (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: 454 Temperature: 1.150000 Total energy: -2593.422220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.422220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.022220 (E_RNA) where: Base-Base interactions energy: -1655.952 where: short stacking energy: -724.263 Base-Backbone interact. energy: -1.746 local terms energy: -750.324705 where: bonds (distance) C4'-P energy: -141.016 bonds (distance) P-C4' energy: -141.867 flat angles C4'-P-C4' energy: -166.604 flat angles P-C4'-P energy: -106.967 tors. eta vs tors. theta energy: -193.871 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2326.193114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.193114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.593114 (E_RNA) where: Base-Base interactions energy: -1447.591 where: short stacking energy: -637.892 Base-Backbone interact. energy: -1.954 local terms energy: -693.048365 where: bonds (distance) C4'-P energy: -132.495 bonds (distance) P-C4' energy: -151.582 flat angles C4'-P-C4' energy: -154.623 flat angles P-C4'-P energy: -108.111 tors. eta vs tors. theta energy: -146.237 Dist. restrs. and SS energy: -183.600 (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: 454 Temperature: 1.250000 Total energy: -2137.763910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.763910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.363910 (E_RNA) where: Base-Base interactions energy: -1333.411 where: short stacking energy: -566.634 Base-Backbone interact. energy: -4.151 local terms energy: -614.802096 where: bonds (distance) C4'-P energy: -117.112 bonds (distance) P-C4' energy: -142.884 flat angles C4'-P-C4' energy: -156.493 flat angles P-C4'-P energy: -77.597 tors. eta vs tors. theta energy: -120.716 Dist. restrs. and SS energy: -185.400 (S_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: 454 Temperature: 1.300000 Total energy: -1891.786350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.786350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.186350 (E_RNA) where: Base-Base interactions energy: -1087.510 where: short stacking energy: -517.889 Base-Backbone interact. energy: -4.163 local terms energy: -616.513018 where: bonds (distance) C4'-P energy: -124.120 bonds (distance) P-C4' energy: -148.664 flat angles C4'-P-C4' energy: -157.146 flat angles P-C4'-P energy: -76.857 tors. eta vs tors. theta energy: -109.726 Dist. restrs. and SS energy: -183.600 (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: 454 Temperature: 1.350000 Total energy: -1572.931416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.931416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1391.131416 (E_RNA) where: Base-Base interactions energy: -854.119 where: short stacking energy: -415.888 Base-Backbone interact. energy: -1.212 local terms energy: -535.799841 where: bonds (distance) C4'-P energy: -120.840 bonds (distance) P-C4' energy: -139.489 flat angles C4'-P-C4' energy: -128.338 flat angles P-C4'-P energy: -84.724 tors. eta vs tors. theta energy: -62.408 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -3316.510871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.510871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.910871 (E_RNA) where: Base-Base interactions energy: -2201.785 where: short stacking energy: -915.285 Base-Backbone interact. energy: -0.891 local terms energy: -930.234284 where: bonds (distance) C4'-P energy: -167.761 bonds (distance) P-C4' energy: -161.774 flat angles C4'-P-C4' energy: -201.957 flat angles P-C4'-P energy: -132.194 tors. eta vs tors. theta energy: -266.547 Dist. restrs. and SS energy: -183.600 (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: 455 Temperature: 0.950000 Total energy: -3157.808119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3157.808119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2983.208119 (E_RNA) where: Base-Base interactions energy: -2092.129 where: short stacking energy: -908.553 Base-Backbone interact. energy: 0.076 local terms energy: -891.155332 where: bonds (distance) C4'-P energy: -175.523 bonds (distance) P-C4' energy: -138.802 flat angles C4'-P-C4' energy: -194.269 flat angles P-C4'-P energy: -123.544 tors. eta vs tors. theta energy: -259.017 Dist. restrs. and SS energy: -174.600 (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: 455 Temperature: 1.000000 Total energy: -3031.331819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.331819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2853.131819 (E_RNA) where: Base-Base interactions energy: -1978.052 where: short stacking energy: -862.305 Base-Backbone interact. energy: -4.613 local terms energy: -870.467327 where: bonds (distance) C4'-P energy: -148.092 bonds (distance) P-C4' energy: -170.871 flat angles C4'-P-C4' energy: -197.660 flat angles P-C4'-P energy: -119.450 tors. eta vs tors. theta energy: -234.394 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2942.603165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2942.603165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.203165 (E_RNA) where: Base-Base interactions energy: -1981.475 where: short stacking energy: -812.449 Base-Backbone interact. energy: -4.683 local terms energy: -780.044932 where: bonds (distance) C4'-P energy: -141.807 bonds (distance) P-C4' energy: -159.691 flat angles C4'-P-C4' energy: -159.803 flat angles P-C4'-P energy: -106.582 tors. eta vs tors. theta energy: -212.163 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2808.882907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.882907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.282907 (E_RNA) where: Base-Base interactions energy: -1865.488 where: short stacking energy: -816.639 Base-Backbone interact. energy: 2.392 local terms energy: -771.187431 where: bonds (distance) C4'-P energy: -143.496 bonds (distance) P-C4' energy: -137.265 flat angles C4'-P-C4' energy: -162.258 flat angles P-C4'-P energy: -102.971 tors. eta vs tors. theta energy: -225.198 Dist. restrs. and SS energy: -174.600 (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: 455 Temperature: 1.150000 Total energy: -2644.332847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.332847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.532847 (E_RNA) where: Base-Base interactions energy: -1699.485 where: short stacking energy: -760.714 Base-Backbone interact. energy: 3.166 local terms energy: -766.213542 where: bonds (distance) C4'-P energy: -143.410 bonds (distance) P-C4' energy: -126.591 flat angles C4'-P-C4' energy: -180.578 flat angles P-C4'-P energy: -107.722 tors. eta vs tors. theta energy: -207.913 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2382.721660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.721660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.321660 (E_RNA) where: Base-Base interactions energy: -1472.217 where: short stacking energy: -659.005 Base-Backbone interact. energy: 1.917 local terms energy: -727.021843 where: bonds (distance) C4'-P energy: -151.492 bonds (distance) P-C4' energy: -136.640 flat angles C4'-P-C4' energy: -165.654 flat angles P-C4'-P energy: -104.387 tors. eta vs tors. theta energy: -168.848 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2123.585094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.585094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.985094 (E_RNA) where: Base-Base interactions energy: -1270.016 where: short stacking energy: -574.764 Base-Backbone interact. energy: -2.242 local terms energy: -667.726729 where: bonds (distance) C4'-P energy: -149.529 bonds (distance) P-C4' energy: -126.754 flat angles C4'-P-C4' energy: -148.866 flat angles P-C4'-P energy: -108.325 tors. eta vs tors. theta energy: -134.253 Dist. restrs. and SS energy: -183.600 (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: 455 Temperature: 1.300000 Total energy: -1883.151183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.151183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.551183 (E_RNA) where: Base-Base interactions energy: -1132.898 where: short stacking energy: -494.571 Base-Backbone interact. energy: -0.989 local terms energy: -565.664452 where: bonds (distance) C4'-P energy: -118.930 bonds (distance) P-C4' energy: -136.835 flat angles C4'-P-C4' energy: -122.265 flat angles P-C4'-P energy: -87.914 tors. eta vs tors. theta energy: -99.721 Dist. restrs. and SS energy: -183.600 (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: 455 Temperature: 1.350000 Total energy: -1507.393205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.393205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1327.393205 (E_RNA) where: Base-Base interactions energy: -853.021 where: short stacking energy: -399.908 Base-Backbone interact. energy: 1.265 local terms energy: -475.637086 where: bonds (distance) C4'-P energy: -109.733 bonds (distance) P-C4' energy: -116.450 flat angles C4'-P-C4' energy: -146.824 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -3316.718581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.718581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3131.318581 (E_RNA) where: Base-Base interactions energy: -2235.685 where: short stacking energy: -915.740 Base-Backbone interact. energy: -3.165 local terms energy: -892.468002 where: bonds (distance) C4'-P energy: -151.020 bonds (distance) P-C4' energy: -158.673 flat angles C4'-P-C4' energy: -189.659 flat angles P-C4'-P energy: -129.605 tors. eta vs tors. theta energy: -263.510 Dist. restrs. and SS energy: -185.400 (S_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: -3154.604051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.604051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.004051 (E_RNA) where: Base-Base interactions energy: -2069.959 where: short stacking energy: -878.389 Base-Backbone interact. energy: 4.636 local terms energy: -914.681642 where: bonds (distance) C4'-P energy: -161.828 bonds (distance) P-C4' energy: -169.194 flat angles C4'-P-C4' energy: -201.125 flat angles P-C4'-P energy: -135.139 tors. eta vs tors. theta energy: -247.395 Dist. restrs. and SS energy: -174.600 (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: 456 Temperature: 1.000000 Total energy: -3055.918189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3055.918189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.918189 (E_RNA) where: Base-Base interactions energy: -2013.687 where: short stacking energy: -845.698 Base-Backbone interact. energy: -1.608 local terms energy: -869.623952 where: bonds (distance) C4'-P energy: -146.602 bonds (distance) P-C4' energy: -163.177 flat angles C4'-P-C4' energy: -180.945 flat angles P-C4'-P energy: -131.410 tors. eta vs tors. theta energy: -247.491 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2972.781240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2972.781240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.181240 (E_RNA) where: Base-Base interactions energy: -1983.243 where: short stacking energy: -844.419 Base-Backbone interact. energy: 0.982 local terms energy: -815.919644 where: bonds (distance) C4'-P energy: -153.729 bonds (distance) P-C4' energy: -136.149 flat angles C4'-P-C4' energy: -180.213 flat angles P-C4'-P energy: -110.429 tors. eta vs tors. theta energy: -235.400 Dist. restrs. and SS energy: -174.600 (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: 456 Temperature: 1.100000 Total energy: -2801.523285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2801.523285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.523285 (E_RNA) where: Base-Base interactions energy: -1824.542 where: short stacking energy: -776.800 Base-Backbone interact. energy: -0.374 local terms energy: -796.606815 where: bonds (distance) C4'-P energy: -160.483 bonds (distance) P-C4' energy: -146.616 flat angles C4'-P-C4' energy: -166.541 flat angles P-C4'-P energy: -98.328 tors. eta vs tors. theta energy: -224.639 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2645.512883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.512883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.912883 (E_RNA) where: Base-Base interactions energy: -1675.525 where: short stacking energy: -729.343 Base-Backbone interact. energy: -0.564 local terms energy: -785.824051 where: bonds (distance) C4'-P energy: -143.590 bonds (distance) P-C4' energy: -142.853 flat angles C4'-P-C4' energy: -173.708 flat angles P-C4'-P energy: -117.939 tors. eta vs tors. theta energy: -207.734 Dist. restrs. and SS energy: -183.600 (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: 456 Temperature: 1.200000 Total energy: -2351.487672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.487672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.887672 (E_RNA) where: Base-Base interactions energy: -1431.271 where: short stacking energy: -627.174 Base-Backbone interact. energy: -0.478 local terms energy: -736.137868 where: bonds (distance) C4'-P energy: -164.645 bonds (distance) P-C4' energy: -160.245 flat angles C4'-P-C4' energy: -158.751 flat angles P-C4'-P energy: -97.322 tors. eta vs tors. theta energy: -155.176 Dist. restrs. and SS energy: -183.600 (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: 456 Temperature: 1.250000 Total energy: -2093.077545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.077545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.077545 (E_RNA) where: Base-Base interactions energy: -1284.775 where: short stacking energy: -540.585 Base-Backbone interact. energy: -1.891 local terms energy: -626.410957 where: bonds (distance) C4'-P energy: -130.938 bonds (distance) P-C4' energy: -145.159 flat angles C4'-P-C4' energy: -154.444 flat angles P-C4'-P energy: -85.149 tors. eta vs tors. theta energy: -110.721 Dist. restrs. and SS energy: -180.000 (S_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: -1881.442646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.442646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.842646 (E_RNA) where: Base-Base interactions energy: -1095.915 where: short stacking energy: -501.267 Base-Backbone interact. energy: -0.202 local terms energy: -601.725764 where: bonds (distance) C4'-P energy: -130.346 bonds (distance) P-C4' energy: -138.568 flat angles C4'-P-C4' energy: -140.586 flat angles P-C4'-P energy: -90.896 tors. eta vs tors. theta energy: -101.328 Dist. restrs. and SS energy: -183.600 (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: 456 Temperature: 1.350000 Total energy: -1486.734984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.734984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1304.934984 (E_RNA) where: Base-Base interactions energy: -818.321 where: short stacking energy: -400.535 Base-Backbone interact. energy: 1.728 local terms energy: -488.341929 where: bonds (distance) C4'-P energy: -134.141 bonds (distance) P-C4' energy: -120.901 flat angles C4'-P-C4' energy: -113.903 flat angles P-C4'-P energy: -79.420 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -3339.324970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3339.324970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.524970 (E_RNA) where: Base-Base interactions energy: -2227.406 where: short stacking energy: -917.618 Base-Backbone interact. energy: -7.987 local terms energy: -922.131872 where: bonds (distance) C4'-P energy: -159.458 bonds (distance) P-C4' energy: -168.684 flat angles C4'-P-C4' energy: -188.991 flat angles P-C4'-P energy: -125.469 tors. eta vs tors. theta energy: -279.529 Dist. restrs. and SS energy: -181.800 (S_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: 457 Temperature: 0.950000 Total energy: -3227.060664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3227.060664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3056.060664 (E_RNA) where: Base-Base interactions energy: -2145.154 where: short stacking energy: -918.428 Base-Backbone interact. energy: -3.724 local terms energy: -907.182561 where: bonds (distance) C4'-P energy: -161.922 bonds (distance) P-C4' energy: -168.860 flat angles C4'-P-C4' energy: -188.942 flat angles P-C4'-P energy: -125.891 tors. eta vs tors. theta energy: -261.567 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -3032.473267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3032.473267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2857.873267 (E_RNA) where: Base-Base interactions energy: -1998.408 where: short stacking energy: -862.682 Base-Backbone interact. energy: -0.412 local terms energy: -859.053480 where: bonds (distance) C4'-P energy: -138.890 bonds (distance) P-C4' energy: -163.974 flat angles C4'-P-C4' energy: -188.677 flat angles P-C4'-P energy: -121.713 tors. eta vs tors. theta energy: -245.800 Dist. restrs. and SS energy: -174.600 (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: 457 Temperature: 1.050000 Total energy: -2995.098531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2995.098531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2820.498531 (E_RNA) where: Base-Base interactions energy: -1979.060 where: short stacking energy: -848.260 Base-Backbone interact. energy: 5.055 local terms energy: -846.493712 where: bonds (distance) C4'-P energy: -151.286 bonds (distance) P-C4' energy: -136.066 flat angles C4'-P-C4' energy: -187.745 flat angles P-C4'-P energy: -135.106 tors. eta vs tors. theta energy: -236.291 Dist. restrs. and SS energy: -174.600 (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: 457 Temperature: 1.100000 Total energy: -2741.861555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.861555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.661555 (E_RNA) where: Base-Base interactions energy: -1780.485 where: short stacking energy: -765.894 Base-Backbone interact. energy: -7.588 local terms energy: -775.588666 where: bonds (distance) C4'-P energy: -140.834 bonds (distance) P-C4' energy: -144.541 flat angles C4'-P-C4' energy: -166.018 flat angles P-C4'-P energy: -111.520 tors. eta vs tors. theta energy: -212.676 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2648.023340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.023340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.423340 (E_RNA) where: Base-Base interactions energy: -1741.664 where: short stacking energy: -740.074 Base-Backbone interact. energy: -3.115 local terms energy: -719.644457 where: bonds (distance) C4'-P energy: -126.350 bonds (distance) P-C4' energy: -137.214 flat angles C4'-P-C4' energy: -159.396 flat angles P-C4'-P energy: -98.836 tors. eta vs tors. theta energy: -197.848 Dist. restrs. and SS energy: -183.600 (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: 457 Temperature: 1.200000 Total energy: -2429.576288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.576288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.776288 (E_RNA) where: Base-Base interactions energy: -1525.943 where: short stacking energy: -693.891 Base-Backbone interact. energy: 0.418 local terms energy: -722.251535 where: bonds (distance) C4'-P energy: -129.753 bonds (distance) P-C4' energy: -143.754 flat angles C4'-P-C4' energy: -154.745 flat angles P-C4'-P energy: -123.170 tors. eta vs tors. theta energy: -170.831 Dist. restrs. and SS energy: -181.800 (S_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: 457 Temperature: 1.250000 Total energy: -2050.128197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.128197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.728197 (E_RNA) where: Base-Base interactions energy: -1256.679 where: short stacking energy: -551.123 Base-Backbone interact. energy: -0.061 local terms energy: -607.988364 where: bonds (distance) C4'-P energy: -132.692 bonds (distance) P-C4' energy: -137.779 flat angles C4'-P-C4' energy: -145.077 flat angles P-C4'-P energy: -93.459 tors. eta vs tors. theta energy: -98.981 Dist. restrs. and SS energy: -185.400 (S_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: -1866.665148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.665148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.265148 (E_RNA) where: Base-Base interactions energy: -1095.374 where: short stacking energy: -513.522 Base-Backbone interact. energy: -0.438 local terms energy: -594.453452 where: bonds (distance) C4'-P energy: -146.500 bonds (distance) P-C4' energy: -146.356 flat angles C4'-P-C4' energy: -135.796 flat angles P-C4'-P energy: -64.466 tors. eta vs tors. theta energy: -101.336 Dist. restrs. and SS energy: -176.400 (S_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: 457 Temperature: 1.350000 Total energy: -1511.445583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.445583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1326.045583 (E_RNA) where: Base-Base interactions energy: -876.648 where: short stacking energy: -421.771 Base-Backbone interact. energy: 10.521 local terms energy: -459.918977 where: bonds (distance) C4'-P energy: -126.859 bonds (distance) P-C4' energy: -110.106 flat angles C4'-P-C4' energy: -112.110 flat angles P-C4'-P energy: -64.308 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -3326.286197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.286197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.886197 (E_RNA) where: Base-Base interactions energy: -2241.685 where: short stacking energy: -934.225 Base-Backbone interact. energy: -4.824 local terms energy: -894.377371 where: bonds (distance) C4'-P energy: -145.648 bonds (distance) P-C4' energy: -168.671 flat angles C4'-P-C4' energy: -183.114 flat angles P-C4'-P energy: -123.826 tors. eta vs tors. theta energy: -273.119 Dist. restrs. and SS energy: -185.400 (S_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: 458 Temperature: 0.950000 Total energy: -3178.102557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3178.102557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.302557 (E_RNA) where: Base-Base interactions energy: -2092.647 where: short stacking energy: -867.518 Base-Backbone interact. energy: -2.912 local terms energy: -909.742751 where: bonds (distance) C4'-P energy: -152.041 bonds (distance) P-C4' energy: -173.221 flat angles C4'-P-C4' energy: -197.903 flat angles P-C4'-P energy: -133.887 tors. eta vs tors. theta energy: -252.690 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2990.309199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2990.309199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.709199 (E_RNA) where: Base-Base interactions energy: -1975.611 where: short stacking energy: -804.749 Base-Backbone interact. energy: -2.985 local terms energy: -837.113970 where: bonds (distance) C4'-P energy: -152.736 bonds (distance) P-C4' energy: -151.416 flat angles C4'-P-C4' energy: -182.295 flat angles P-C4'-P energy: -124.724 tors. eta vs tors. theta energy: -225.942 Dist. restrs. and SS energy: -174.600 (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: 458 Temperature: 1.050000 Total energy: -2993.379044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2993.379044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.379044 (E_RNA) where: Base-Base interactions energy: -1982.933 where: short stacking energy: -851.670 Base-Backbone interact. energy: -3.947 local terms energy: -826.498785 where: bonds (distance) C4'-P energy: -127.503 bonds (distance) P-C4' energy: -158.039 flat angles C4'-P-C4' energy: -183.068 flat angles P-C4'-P energy: -117.868 tors. eta vs tors. theta energy: -240.021 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2824.338800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2824.338800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.538800 (E_RNA) where: Base-Base interactions energy: -1841.930 where: short stacking energy: -822.513 Base-Backbone interact. energy: 0.179 local terms energy: -809.788529 where: bonds (distance) C4'-P energy: -133.433 bonds (distance) P-C4' energy: -151.466 flat angles C4'-P-C4' energy: -176.773 flat angles P-C4'-P energy: -116.072 tors. eta vs tors. theta energy: -232.046 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2683.189480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.189480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.789480 (E_RNA) where: Base-Base interactions energy: -1759.636 where: short stacking energy: -728.113 Base-Backbone interact. energy: 1.066 local terms energy: -739.219312 where: bonds (distance) C4'-P energy: -128.763 bonds (distance) P-C4' energy: -151.351 flat angles C4'-P-C4' energy: -162.732 flat angles P-C4'-P energy: -110.553 tors. eta vs tors. theta energy: -185.819 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2369.922571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.922571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.122571 (E_RNA) where: Base-Base interactions energy: -1470.266 where: short stacking energy: -643.758 Base-Backbone interact. energy: 0.190 local terms energy: -718.045787 where: bonds (distance) C4'-P energy: -132.450 bonds (distance) P-C4' energy: -165.665 flat angles C4'-P-C4' energy: -150.144 flat angles P-C4'-P energy: -103.133 tors. eta vs tors. theta energy: -166.653 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2001.510875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.510875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.510875 (E_RNA) where: Base-Base interactions energy: -1236.082 where: short stacking energy: -521.570 Base-Backbone interact. energy: 4.617 local terms energy: -590.045362 where: bonds (distance) C4'-P energy: -134.353 bonds (distance) P-C4' energy: -122.512 flat angles C4'-P-C4' energy: -142.354 flat angles P-C4'-P energy: -96.878 tors. eta vs tors. theta energy: -93.949 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1830.647660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.647660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.847660 (E_RNA) where: Base-Base interactions energy: -1112.610 where: short stacking energy: -469.679 Base-Backbone interact. energy: 6.009 local terms energy: -542.246909 where: bonds (distance) C4'-P energy: -117.270 bonds (distance) P-C4' energy: -137.821 flat angles C4'-P-C4' energy: -104.724 flat angles P-C4'-P energy: -90.384 tors. eta vs tors. theta energy: -92.048 Dist. restrs. and SS energy: -181.800 (S_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: 458 Temperature: 1.350000 Total energy: -1499.292719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.292719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.292719 (E_RNA) where: Base-Base interactions energy: -875.015 where: short stacking energy: -412.248 Base-Backbone interact. energy: 1.190 local terms energy: -454.467648 where: bonds (distance) C4'-P energy: -108.776 bonds (distance) P-C4' energy: -123.569 flat angles C4'-P-C4' energy: -121.788 flat angles P-C4'-P energy: -59.322 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -3326.270746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3326.270746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3140.870746 (E_RNA) where: Base-Base interactions energy: -2230.256 where: short stacking energy: -931.937 Base-Backbone interact. energy: -4.119 local terms energy: -906.495697 where: bonds (distance) C4'-P energy: -154.056 bonds (distance) P-C4' energy: -157.117 flat angles C4'-P-C4' energy: -193.034 flat angles P-C4'-P energy: -134.416 tors. eta vs tors. theta energy: -267.872 Dist. restrs. and SS energy: -185.400 (S_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: 459 Temperature: 0.950000 Total energy: -3172.645435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.645435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3001.645435 (E_RNA) where: Base-Base interactions energy: -2125.896 where: short stacking energy: -885.897 Base-Backbone interact. energy: 0.417 local terms energy: -876.166429 where: bonds (distance) C4'-P energy: -160.803 bonds (distance) P-C4' energy: -160.705 flat angles C4'-P-C4' energy: -197.465 flat angles P-C4'-P energy: -126.094 tors. eta vs tors. theta energy: -231.099 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -3006.326208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3006.326208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2835.326208 (E_RNA) where: Base-Base interactions energy: -1975.597 where: short stacking energy: -844.833 Base-Backbone interact. energy: -1.739 local terms energy: -857.989885 where: bonds (distance) C4'-P energy: -152.534 bonds (distance) P-C4' energy: -163.874 flat angles C4'-P-C4' energy: -178.549 flat angles P-C4'-P energy: -126.331 tors. eta vs tors. theta energy: -236.702 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -3013.553690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3013.553690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2838.953690 (E_RNA) where: Base-Base interactions energy: -2002.611 where: short stacking energy: -810.709 Base-Backbone interact. energy: -3.964 local terms energy: -832.378724 where: bonds (distance) C4'-P energy: -159.651 bonds (distance) P-C4' energy: -152.198 flat angles C4'-P-C4' energy: -179.655 flat angles P-C4'-P energy: -109.663 tors. eta vs tors. theta energy: -231.213 Dist. restrs. and SS energy: -174.600 (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: 459 Temperature: 1.100000 Total energy: -2799.331473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2799.331473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.331473 (E_RNA) where: Base-Base interactions energy: -1804.941 where: short stacking energy: -770.718 Base-Backbone interact. energy: 0.521 local terms energy: -823.911635 where: bonds (distance) C4'-P energy: -138.044 bonds (distance) P-C4' energy: -158.135 flat angles C4'-P-C4' energy: -183.780 flat angles P-C4'-P energy: -128.763 tors. eta vs tors. theta energy: -215.190 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2672.902752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.902752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.302752 (E_RNA) where: Base-Base interactions energy: -1728.889 where: short stacking energy: -745.689 Base-Backbone interact. energy: -1.326 local terms energy: -759.087695 where: bonds (distance) C4'-P energy: -129.065 bonds (distance) P-C4' energy: -158.214 flat angles C4'-P-C4' energy: -166.654 flat angles P-C4'-P energy: -105.304 tors. eta vs tors. theta energy: -199.851 Dist. restrs. and SS energy: -183.600 (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: 459 Temperature: 1.200000 Total energy: -2346.732511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.732511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.132511 (E_RNA) where: Base-Base interactions energy: -1467.233 where: short stacking energy: -665.339 Base-Backbone interact. energy: -1.025 local terms energy: -694.874536 where: bonds (distance) C4'-P energy: -139.022 bonds (distance) P-C4' energy: -131.208 flat angles C4'-P-C4' energy: -151.323 flat angles P-C4'-P energy: -103.997 tors. eta vs tors. theta energy: -169.325 Dist. restrs. and SS energy: -183.600 (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: 459 Temperature: 1.250000 Total energy: -2023.174887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.174887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.974887 (E_RNA) where: Base-Base interactions energy: -1204.827 where: short stacking energy: -533.711 Base-Backbone interact. energy: -1.568 local terms energy: -638.580260 where: bonds (distance) C4'-P energy: -156.890 bonds (distance) P-C4' energy: -148.844 flat angles C4'-P-C4' energy: -134.307 flat angles P-C4'-P energy: -95.918 tors. eta vs tors. theta energy: -102.621 Dist. restrs. and SS energy: -178.200 (S_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: 459 Temperature: 1.300000 Total energy: -1890.398629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.398629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.798629 (E_RNA) where: Base-Base interactions energy: -1105.776 where: short stacking energy: -499.894 Base-Backbone interact. energy: 5.800 local terms energy: -606.822813 where: bonds (distance) C4'-P energy: -146.347 bonds (distance) P-C4' energy: -152.853 flat angles C4'-P-C4' energy: -147.373 flat angles P-C4'-P energy: -73.683 tors. eta vs tors. theta energy: -86.567 Dist. restrs. and SS energy: -183.600 (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: 459 Temperature: 1.350000 Total energy: -1537.162021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.162021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1364.362021 (E_RNA) where: Base-Base interactions energy: -844.713 where: short stacking energy: -377.709 Base-Backbone interact. energy: -0.010 local terms energy: -519.639085 where: bonds (distance) C4'-P energy: -128.183 bonds (distance) P-C4' energy: -130.478 flat angles C4'-P-C4' energy: -128.022 flat angles P-C4'-P energy: -87.979 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -3323.407552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3323.407552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3136.207552 (E_RNA) where: Base-Base interactions energy: -2210.904 where: short stacking energy: -942.521 Base-Backbone interact. energy: 0.043 local terms energy: -925.346951 where: bonds (distance) C4'-P energy: -158.408 bonds (distance) P-C4' energy: -174.813 flat angles C4'-P-C4' energy: -194.509 flat angles P-C4'-P energy: -125.823 tors. eta vs tors. theta energy: -271.795 Dist. restrs. and SS energy: -187.200 (S_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: 460 Temperature: 0.950000 Total energy: -3187.714721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3187.714721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3014.914721 (E_RNA) where: Base-Base interactions energy: -2120.944 where: short stacking energy: -895.010 Base-Backbone interact. energy: -3.020 local terms energy: -890.950062 where: bonds (distance) C4'-P energy: -156.241 bonds (distance) P-C4' energy: -160.967 flat angles C4'-P-C4' energy: -193.071 flat angles P-C4'-P energy: -124.940 tors. eta vs tors. theta energy: -255.731 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -3052.146834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.146834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2872.146834 (E_RNA) where: Base-Base interactions energy: -2022.928 where: short stacking energy: -846.447 Base-Backbone interact. energy: -3.925 local terms energy: -845.293517 where: bonds (distance) C4'-P energy: -144.831 bonds (distance) P-C4' energy: -164.370 flat angles C4'-P-C4' energy: -201.525 flat angles P-C4'-P energy: -116.950 tors. eta vs tors. theta energy: -217.616 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2941.871033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2941.871033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2763.671033 (E_RNA) where: Base-Base interactions energy: -1923.856 where: short stacking energy: -852.525 Base-Backbone interact. energy: -0.300 local terms energy: -839.515065 where: bonds (distance) C4'-P energy: -147.699 bonds (distance) P-C4' energy: -158.360 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -114.534 tors. eta vs tors. theta energy: -239.771 Dist. restrs. and SS energy: -178.200 (S_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: -2786.661745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.661745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.061745 (E_RNA) where: Base-Base interactions energy: -1801.931 where: short stacking energy: -786.136 Base-Backbone interact. energy: -3.072 local terms energy: -807.058561 where: bonds (distance) C4'-P energy: -140.120 bonds (distance) P-C4' energy: -171.117 flat angles C4'-P-C4' energy: -174.214 flat angles P-C4'-P energy: -116.400 tors. eta vs tors. theta energy: -205.208 Dist. restrs. and SS energy: -174.600 (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: 460 Temperature: 1.150000 Total energy: -2715.780050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.780050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.380050 (E_RNA) where: Base-Base interactions energy: -1793.059 where: short stacking energy: -762.384 Base-Backbone interact. energy: 3.511 local terms energy: -740.832474 where: bonds (distance) C4'-P energy: -143.140 bonds (distance) P-C4' energy: -142.735 flat angles C4'-P-C4' energy: -157.281 flat angles P-C4'-P energy: -95.214 tors. eta vs tors. theta energy: -202.463 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2420.793925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.793925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.993925 (E_RNA) where: Base-Base interactions energy: -1550.659 where: short stacking energy: -667.551 Base-Backbone interact. energy: -2.769 local terms energy: -685.566216 where: bonds (distance) C4'-P energy: -145.211 bonds (distance) P-C4' energy: -131.895 flat angles C4'-P-C4' energy: -140.475 flat angles P-C4'-P energy: -110.455 tors. eta vs tors. theta energy: -157.531 Dist. restrs. and SS energy: -181.800 (S_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: 460 Temperature: 1.250000 Total energy: -2016.602200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.602200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.202200 (E_RNA) where: Base-Base interactions energy: -1230.203 where: short stacking energy: -513.663 Base-Backbone interact. energy: 4.024 local terms energy: -605.023006 where: bonds (distance) C4'-P energy: -135.937 bonds (distance) P-C4' energy: -126.191 flat angles C4'-P-C4' energy: -148.869 flat angles P-C4'-P energy: -90.967 tors. eta vs tors. theta energy: -103.059 Dist. restrs. and SS energy: -185.400 (S_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: 460 Temperature: 1.300000 Total energy: -1889.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.980591 (E_RNA) where: Base-Base interactions energy: -1132.566 where: short stacking energy: -494.299 Base-Backbone interact. energy: -1.252 local terms energy: -570.162055 where: bonds (distance) C4'-P energy: -113.748 bonds (distance) P-C4' energy: -137.576 flat angles C4'-P-C4' energy: -130.425 flat angles P-C4'-P energy: -85.057 tors. eta vs tors. theta energy: -103.357 Dist. restrs. and SS energy: -185.400 (S_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: 460 Temperature: 1.350000 Total energy: -1532.766939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.766939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.366939 (E_RNA) where: Base-Base interactions energy: -812.174 where: short stacking energy: -404.701 Base-Backbone interact. energy: 0.649 local terms energy: -553.842790 where: bonds (distance) C4'-P energy: -135.257 bonds (distance) P-C4' energy: -137.956 flat angles C4'-P-C4' energy: -142.917 flat angles P-C4'-P energy: -84.199 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -3320.939225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3320.939225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3135.539225 (E_RNA) where: Base-Base interactions energy: -2191.664 where: short stacking energy: -912.801 Base-Backbone interact. energy: -0.639 local terms energy: -943.236548 where: bonds (distance) C4'-P energy: -162.804 bonds (distance) P-C4' energy: -181.103 flat angles C4'-P-C4' energy: -187.618 flat angles P-C4'-P energy: -140.348 tors. eta vs tors. theta energy: -271.363 Dist. restrs. and SS energy: -185.400 (S_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: 461 Temperature: 0.950000 Total energy: -3171.231016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3171.231016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2998.431016 (E_RNA) where: Base-Base interactions energy: -2099.583 where: short stacking energy: -895.520 Base-Backbone interact. energy: -4.452 local terms energy: -894.395731 where: bonds (distance) C4'-P energy: -169.914 bonds (distance) P-C4' energy: -148.600 flat angles C4'-P-C4' energy: -187.023 flat angles P-C4'-P energy: -138.307 tors. eta vs tors. theta energy: -250.552 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3036.635695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3036.635695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2854.835695 (E_RNA) where: Base-Base interactions energy: -1998.710 where: short stacking energy: -849.852 Base-Backbone interact. energy: -2.683 local terms energy: -853.442947 where: bonds (distance) C4'-P energy: -157.858 bonds (distance) P-C4' energy: -158.176 flat angles C4'-P-C4' energy: -187.242 flat angles P-C4'-P energy: -120.519 tors. eta vs tors. theta energy: -229.648 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2920.264692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2920.264692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.064692 (E_RNA) where: Base-Base interactions energy: -1922.451 where: short stacking energy: -815.499 Base-Backbone interact. energy: -4.773 local terms energy: -814.840153 where: bonds (distance) C4'-P energy: -149.987 bonds (distance) P-C4' energy: -130.772 flat angles C4'-P-C4' energy: -181.027 flat angles P-C4'-P energy: -114.206 tors. eta vs tors. theta energy: -238.849 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2772.380863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.380863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.980863 (E_RNA) where: Base-Base interactions energy: -1799.567 where: short stacking energy: -763.281 Base-Backbone interact. energy: -5.083 local terms energy: -791.330952 where: bonds (distance) C4'-P energy: -139.494 bonds (distance) P-C4' energy: -155.103 flat angles C4'-P-C4' energy: -171.097 flat angles P-C4'-P energy: -113.275 tors. eta vs tors. theta energy: -212.362 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2650.038741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.038741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.038741 (E_RNA) where: Base-Base interactions energy: -1732.046 where: short stacking energy: -732.151 Base-Backbone interact. energy: -1.891 local terms energy: -736.101461 where: bonds (distance) C4'-P energy: -132.124 bonds (distance) P-C4' energy: -132.572 flat angles C4'-P-C4' energy: -166.783 flat angles P-C4'-P energy: -101.658 tors. eta vs tors. theta energy: -202.965 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2383.687733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.687733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.487733 (E_RNA) where: Base-Base interactions energy: -1547.414 where: short stacking energy: -664.060 Base-Backbone interact. energy: 1.564 local terms energy: -650.638480 where: bonds (distance) C4'-P energy: -117.984 bonds (distance) P-C4' energy: -132.503 flat angles C4'-P-C4' energy: -153.454 flat angles P-C4'-P energy: -89.934 tors. eta vs tors. theta energy: -156.763 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2081.554425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.554425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.554425 (E_RNA) where: Base-Base interactions energy: -1274.633 where: short stacking energy: -576.445 Base-Backbone interact. energy: -0.856 local terms energy: -626.065254 where: bonds (distance) C4'-P energy: -115.577 bonds (distance) P-C4' energy: -139.121 flat angles C4'-P-C4' energy: -136.209 flat angles P-C4'-P energy: -97.939 tors. eta vs tors. theta energy: -137.218 Dist. restrs. and SS energy: -180.000 (S_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: 461 Temperature: 1.300000 Total energy: -1892.103834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.103834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.503834 (E_RNA) where: Base-Base interactions energy: -1119.238 where: short stacking energy: -520.264 Base-Backbone interact. energy: 1.113 local terms energy: -599.378846 where: bonds (distance) C4'-P energy: -151.927 bonds (distance) P-C4' energy: -128.388 flat angles C4'-P-C4' energy: -128.513 flat angles P-C4'-P energy: -86.829 tors. eta vs tors. theta energy: -103.721 Dist. restrs. and SS energy: -174.600 (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: 461 Temperature: 1.350000 Total energy: -1611.582986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.582986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1438.782986 (E_RNA) where: Base-Base interactions energy: -890.262 where: short stacking energy: -405.959 Base-Backbone interact. energy: -1.557 local terms energy: -546.963886 where: bonds (distance) C4'-P energy: -134.886 bonds (distance) P-C4' energy: -144.354 flat angles C4'-P-C4' energy: -136.425 flat angles P-C4'-P energy: -71.076 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -3316.394826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3316.394826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.594826 (E_RNA) where: Base-Base interactions energy: -2191.701 where: short stacking energy: -929.823 Base-Backbone interact. energy: -0.053 local terms energy: -942.840548 where: bonds (distance) C4'-P energy: -166.070 bonds (distance) P-C4' energy: -177.086 flat angles C4'-P-C4' energy: -188.693 flat angles P-C4'-P energy: -142.456 tors. eta vs tors. theta energy: -268.536 Dist. restrs. and SS energy: -181.800 (S_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: 462 Temperature: 0.950000 Total energy: -3155.478833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.478833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2982.678833 (E_RNA) where: Base-Base interactions energy: -2116.151 where: short stacking energy: -850.765 Base-Backbone interact. energy: -5.169 local terms energy: -861.358908 where: bonds (distance) C4'-P energy: -151.941 bonds (distance) P-C4' energy: -162.531 flat angles C4'-P-C4' energy: -193.194 flat angles P-C4'-P energy: -116.914 tors. eta vs tors. theta energy: -236.780 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -3052.396440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3052.396440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2874.196440 (E_RNA) where: Base-Base interactions energy: -1988.563 where: short stacking energy: -850.186 Base-Backbone interact. energy: -2.514 local terms energy: -883.120216 where: bonds (distance) C4'-P energy: -161.515 bonds (distance) P-C4' energy: -168.373 flat angles C4'-P-C4' energy: -194.639 flat angles P-C4'-P energy: -128.401 tors. eta vs tors. theta energy: -230.193 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2950.365917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2950.365917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2773.965917 (E_RNA) where: Base-Base interactions energy: -1939.654 where: short stacking energy: -822.343 Base-Backbone interact. energy: -4.451 local terms energy: -829.861223 where: bonds (distance) C4'-P energy: -154.485 bonds (distance) P-C4' energy: -158.779 flat angles C4'-P-C4' energy: -179.676 flat angles P-C4'-P energy: -101.230 tors. eta vs tors. theta energy: -235.691 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2786.221658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.221658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.821658 (E_RNA) where: Base-Base interactions energy: -1847.331 where: short stacking energy: -798.836 Base-Backbone interact. energy: 4.352 local terms energy: -757.843162 where: bonds (distance) C4'-P energy: -145.989 bonds (distance) P-C4' energy: -144.077 flat angles C4'-P-C4' energy: -154.100 flat angles P-C4'-P energy: -110.961 tors. eta vs tors. theta energy: -202.716 Dist. restrs. and SS energy: -185.400 (S_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: 462 Temperature: 1.150000 Total energy: -2690.063613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.063613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.063613 (E_RNA) where: Base-Base interactions energy: -1752.815 where: short stacking energy: -728.174 Base-Backbone interact. energy: 4.649 local terms energy: -761.897167 where: bonds (distance) C4'-P energy: -123.976 bonds (distance) P-C4' energy: -155.595 flat angles C4'-P-C4' energy: -169.308 flat angles P-C4'-P energy: -114.722 tors. eta vs tors. theta energy: -198.296 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2371.518089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.518089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.918089 (E_RNA) where: Base-Base interactions energy: -1479.402 where: short stacking energy: -662.755 Base-Backbone interact. energy: -1.916 local terms energy: -706.599858 where: bonds (distance) C4'-P energy: -134.389 bonds (distance) P-C4' energy: -161.722 flat angles C4'-P-C4' energy: -165.961 flat angles P-C4'-P energy: -84.253 tors. eta vs tors. theta energy: -160.275 Dist. restrs. and SS energy: -183.600 (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: 462 Temperature: 1.250000 Total energy: -2120.420516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.420516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.620516 (E_RNA) where: Base-Base interactions energy: -1325.457 where: short stacking energy: -582.037 Base-Backbone interact. energy: -1.863 local terms energy: -611.300308 where: bonds (distance) C4'-P energy: -111.484 bonds (distance) P-C4' energy: -126.441 flat angles C4'-P-C4' energy: -161.906 flat angles P-C4'-P energy: -89.359 tors. eta vs tors. theta energy: -122.110 Dist. restrs. and SS energy: -181.800 (S_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: -1867.982069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.982069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.782069 (E_RNA) where: Base-Base interactions energy: -1091.502 where: short stacking energy: -459.525 Base-Backbone interact. energy: -4.234 local terms energy: -585.045550 where: bonds (distance) C4'-P energy: -118.684 bonds (distance) P-C4' energy: -154.956 flat angles C4'-P-C4' energy: -146.454 flat angles P-C4'-P energy: -73.495 tors. eta vs tors. theta energy: -91.456 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1523.899720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1523.899720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1347.499720 (E_RNA) where: Base-Base interactions energy: -813.828 where: short stacking energy: -363.991 Base-Backbone interact. energy: 4.057 local terms energy: -537.728350 where: bonds (distance) C4'-P energy: -137.581 bonds (distance) P-C4' energy: -140.316 flat angles C4'-P-C4' energy: -129.100 flat angles P-C4'-P energy: -80.314 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -3337.474981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3337.474981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.274981 (E_RNA) where: Base-Base interactions energy: -2228.024 where: short stacking energy: -929.057 Base-Backbone interact. energy: -3.229 local terms energy: -919.022312 where: bonds (distance) C4'-P energy: -163.645 bonds (distance) P-C4' energy: -168.984 flat angles C4'-P-C4' energy: -179.438 flat angles P-C4'-P energy: -137.093 tors. eta vs tors. theta energy: -269.862 Dist. restrs. and SS energy: -187.200 (S_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: 463 Temperature: 0.950000 Total energy: -3180.667593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3180.667593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3009.667593 (E_RNA) where: Base-Base interactions energy: -2116.838 where: short stacking energy: -877.936 Base-Backbone interact. energy: -2.054 local terms energy: -890.776276 where: bonds (distance) C4'-P energy: -165.403 bonds (distance) P-C4' energy: -178.521 flat angles C4'-P-C4' energy: -184.322 flat angles P-C4'-P energy: -128.467 tors. eta vs tors. theta energy: -234.064 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -3076.718157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3076.718157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2900.318157 (E_RNA) where: Base-Base interactions energy: -2059.579 where: short stacking energy: -857.438 Base-Backbone interact. energy: -3.566 local terms energy: -837.174036 where: bonds (distance) C4'-P energy: -157.048 bonds (distance) P-C4' energy: -164.290 flat angles C4'-P-C4' energy: -181.044 flat angles P-C4'-P energy: -109.224 tors. eta vs tors. theta energy: -225.568 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2911.392393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2911.392393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.992393 (E_RNA) where: Base-Base interactions energy: -1931.768 where: short stacking energy: -818.926 Base-Backbone interact. energy: 1.502 local terms energy: -804.725904 where: bonds (distance) C4'-P energy: -142.075 bonds (distance) P-C4' energy: -147.330 flat angles C4'-P-C4' energy: -186.877 flat angles P-C4'-P energy: -98.591 tors. eta vs tors. theta energy: -229.853 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2805.286476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.286476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.086476 (E_RNA) where: Base-Base interactions energy: -1827.421 where: short stacking energy: -798.559 Base-Backbone interact. energy: 0.379 local terms energy: -791.043913 where: bonds (distance) C4'-P energy: -131.365 bonds (distance) P-C4' energy: -140.759 flat angles C4'-P-C4' energy: -184.111 flat angles P-C4'-P energy: -115.596 tors. eta vs tors. theta energy: -219.213 Dist. restrs. and SS energy: -187.200 (S_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: 463 Temperature: 1.150000 Total energy: -2662.893122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.893122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.493122 (E_RNA) where: Base-Base interactions energy: -1722.307 where: short stacking energy: -690.714 Base-Backbone interact. energy: -1.621 local terms energy: -762.564964 where: bonds (distance) C4'-P energy: -155.112 bonds (distance) P-C4' energy: -152.485 flat angles C4'-P-C4' energy: -151.340 flat angles P-C4'-P energy: -108.512 tors. eta vs tors. theta energy: -195.116 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2306.944756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.944756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.544756 (E_RNA) where: Base-Base interactions energy: -1449.022 where: short stacking energy: -604.298 Base-Backbone interact. energy: 1.785 local terms energy: -674.307488 where: bonds (distance) C4'-P energy: -146.568 bonds (distance) P-C4' energy: -146.604 flat angles C4'-P-C4' energy: -145.288 flat angles P-C4'-P energy: -102.263 tors. eta vs tors. theta energy: -133.585 Dist. restrs. and SS energy: -185.400 (S_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: 463 Temperature: 1.250000 Total energy: -2052.615642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.615642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.415642 (E_RNA) where: Base-Base interactions energy: -1252.258 where: short stacking energy: -560.226 Base-Backbone interact. energy: -0.608 local terms energy: -621.550157 where: bonds (distance) C4'-P energy: -141.325 bonds (distance) P-C4' energy: -141.516 flat angles C4'-P-C4' energy: -151.723 flat angles P-C4'-P energy: -62.931 tors. eta vs tors. theta energy: -124.055 Dist. restrs. and SS energy: -178.200 (S_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: 463 Temperature: 1.300000 Total energy: -1790.036995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.036995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.436995 (E_RNA) where: Base-Base interactions energy: -1079.491 where: short stacking energy: -444.764 Base-Backbone interact. energy: -0.296 local terms energy: -535.649790 where: bonds (distance) C4'-P energy: -102.761 bonds (distance) P-C4' energy: -130.512 flat angles C4'-P-C4' energy: -120.678 flat angles P-C4'-P energy: -94.037 tors. eta vs tors. theta energy: -87.662 Dist. restrs. and SS energy: -174.600 (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: 463 Temperature: 1.350000 Total energy: -1549.482455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.482455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1365.882455 (E_RNA) where: Base-Base interactions energy: -836.440 where: short stacking energy: -385.163 Base-Backbone interact. energy: -1.222 local terms energy: -528.220283 where: bonds (distance) C4'-P energy: -143.027 bonds (distance) P-C4' energy: -131.610 flat angles C4'-P-C4' energy: -124.596 flat angles P-C4'-P energy: -60.128 tors. eta vs tors. theta energy: -68.860 Dist. restrs. and SS energy: -183.600 (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: 464 Temperature: 0.900000 Total energy: -3377.362630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3377.362630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3191.962630 (E_RNA) where: Base-Base interactions energy: -2254.291 where: short stacking energy: -947.842 Base-Backbone interact. energy: 2.635 local terms energy: -940.306742 where: bonds (distance) C4'-P energy: -155.424 bonds (distance) P-C4' energy: -167.154 flat angles C4'-P-C4' energy: -206.140 flat angles P-C4'-P energy: -131.527 tors. eta vs tors. theta energy: -280.061 Dist. restrs. and SS energy: -185.400 (S_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: 464 Temperature: 0.950000 Total energy: -3151.445654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3151.445654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2980.445654 (E_RNA) where: Base-Base interactions energy: -2097.013 where: short stacking energy: -866.089 Base-Backbone interact. energy: -3.547 local terms energy: -879.885973 where: bonds (distance) C4'-P energy: -171.314 bonds (distance) P-C4' energy: -156.895 flat angles C4'-P-C4' energy: -181.572 flat angles P-C4'-P energy: -127.905 tors. eta vs tors. theta energy: -242.201 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -3067.536560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.536560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2885.736560 (E_RNA) where: Base-Base interactions energy: -2030.056 where: short stacking energy: -831.151 Base-Backbone interact. energy: 3.884 local terms energy: -859.565218 where: bonds (distance) C4'-P energy: -156.634 bonds (distance) P-C4' energy: -156.998 flat angles C4'-P-C4' energy: -187.600 flat angles P-C4'-P energy: -123.422 tors. eta vs tors. theta energy: -234.912 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. 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: -2952.941819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.941819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2776.541819 (E_RNA) where: Base-Base interactions energy: -1939.526 where: short stacking energy: -798.443 Base-Backbone interact. energy: -1.626 local terms energy: -835.390204 where: bonds (distance) C4'-P energy: -147.249 bonds (distance) P-C4' energy: -165.555 flat angles C4'-P-C4' energy: -171.330 flat angles P-C4'-P energy: -121.996 tors. eta vs tors. theta energy: -229.260 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2798.301512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.301512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.701512 (E_RNA) where: Base-Base interactions energy: -1834.160 where: short stacking energy: -791.351 Base-Backbone interact. energy: -2.092 local terms energy: -778.449722 where: bonds (distance) C4'-P energy: -146.737 bonds (distance) P-C4' energy: -156.542 flat angles C4'-P-C4' energy: -157.050 flat angles P-C4'-P energy: -100.826 tors. eta vs tors. theta energy: -217.295 Dist. restrs. and SS energy: -183.600 (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: 464 Temperature: 1.150000 Total energy: -2645.815905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.815905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.415905 (E_RNA) where: Base-Base interactions energy: -1701.315 where: short stacking energy: -739.182 Base-Backbone interact. energy: -1.662 local terms energy: -766.439046 where: bonds (distance) C4'-P energy: -128.385 bonds (distance) P-C4' energy: -138.703 flat angles C4'-P-C4' energy: -172.592 flat angles P-C4'-P energy: -120.959 tors. eta vs tors. theta energy: -205.799 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2335.349918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.349918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.349918 (E_RNA) where: Base-Base interactions energy: -1482.138 where: short stacking energy: -621.621 Base-Backbone interact. energy: -3.609 local terms energy: -669.602345 where: bonds (distance) C4'-P energy: -136.438 bonds (distance) P-C4' energy: -141.056 flat angles C4'-P-C4' energy: -157.571 flat angles P-C4'-P energy: -92.803 tors. eta vs tors. theta energy: -141.734 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2001.822901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.822901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.422901 (E_RNA) where: Base-Base interactions energy: -1171.110 where: short stacking energy: -533.152 Base-Backbone interact. energy: -0.503 local terms energy: -644.809738 where: bonds (distance) C4'-P energy: -140.159 bonds (distance) P-C4' energy: -156.424 flat angles C4'-P-C4' energy: -137.218 flat angles P-C4'-P energy: -86.919 tors. eta vs tors. theta energy: -124.090 Dist. restrs. and SS energy: -185.400 (S_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: 464 Temperature: 1.300000 Total energy: -1850.013376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.013376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.813376 (E_RNA) where: Base-Base interactions energy: -1107.997 where: short stacking energy: -498.700 Base-Backbone interact. energy: 0.083 local terms energy: -554.899336 where: bonds (distance) C4'-P energy: -116.386 bonds (distance) P-C4' energy: -139.424 flat angles C4'-P-C4' energy: -130.371 flat angles P-C4'-P energy: -85.110 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: -187.200 (S_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: 464 Temperature: 1.350000 Total energy: -1556.279482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.279482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.479482 (E_RNA) where: Base-Base interactions energy: -857.171 where: short stacking energy: -414.851 Base-Backbone interact. energy: -3.175 local terms energy: -514.133510 where: bonds (distance) C4'-P energy: -120.178 bonds (distance) P-C4' energy: -153.289 flat angles C4'-P-C4' energy: -116.075 flat angles P-C4'-P energy: -57.332 tors. eta vs tors. theta energy: -67.259 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -3357.648533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3357.648533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3170.448533 (E_RNA) where: Base-Base interactions energy: -2227.733 where: short stacking energy: -931.810 Base-Backbone interact. energy: -4.900 local terms energy: -937.815671 where: bonds (distance) C4'-P energy: -177.924 bonds (distance) P-C4' energy: -178.967 flat angles C4'-P-C4' energy: -189.272 flat angles P-C4'-P energy: -122.427 tors. eta vs tors. theta energy: -269.226 Dist. restrs. and SS energy: -187.200 (S_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: 465 Temperature: 0.950000 Total energy: -3163.441688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3163.441688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.241688 (E_RNA) where: Base-Base interactions energy: -2115.457 where: short stacking energy: -868.202 Base-Backbone interact. energy: 1.926 local terms energy: -880.710613 where: bonds (distance) C4'-P energy: -153.000 bonds (distance) P-C4' energy: -162.727 flat angles C4'-P-C4' energy: -192.881 flat angles P-C4'-P energy: -131.401 tors. eta vs tors. theta energy: -240.702 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -3059.921784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3059.921784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2879.921784 (E_RNA) where: Base-Base interactions energy: -2026.814 where: short stacking energy: -858.723 Base-Backbone interact. energy: 5.247 local terms energy: -858.355397 where: bonds (distance) C4'-P energy: -169.378 bonds (distance) P-C4' energy: -165.100 flat angles C4'-P-C4' energy: -181.773 flat angles P-C4'-P energy: -106.475 tors. eta vs tors. theta energy: -235.630 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2944.362680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2944.362680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2769.762680 (E_RNA) where: Base-Base interactions energy: -1949.820 where: short stacking energy: -822.136 Base-Backbone interact. energy: -6.115 local terms energy: -813.827223 where: bonds (distance) C4'-P energy: -143.194 bonds (distance) P-C4' energy: -163.055 flat angles C4'-P-C4' energy: -169.873 flat angles P-C4'-P energy: -112.776 tors. eta vs tors. theta energy: -224.930 Dist. restrs. and SS energy: -174.600 (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: 465 Temperature: 1.100000 Total energy: -2774.575660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2774.575660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.375660 (E_RNA) where: Base-Base interactions energy: -1843.824 where: short stacking energy: -788.144 Base-Backbone interact. energy: 2.192 local terms energy: -745.743611 where: bonds (distance) C4'-P energy: -129.053 bonds (distance) P-C4' energy: -151.300 flat angles C4'-P-C4' energy: -154.934 flat angles P-C4'-P energy: -105.413 tors. eta vs tors. theta energy: -205.044 Dist. restrs. and SS energy: -187.200 (S_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: 465 Temperature: 1.150000 Total energy: -2682.012062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.012062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.612062 (E_RNA) where: Base-Base interactions energy: -1771.803 where: short stacking energy: -739.038 Base-Backbone interact. energy: -3.409 local terms energy: -730.399696 where: bonds (distance) C4'-P energy: -158.972 bonds (distance) P-C4' energy: -127.047 flat angles C4'-P-C4' energy: -158.950 flat angles P-C4'-P energy: -94.497 tors. eta vs tors. theta energy: -190.933 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2364.273603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.273603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.673603 (E_RNA) where: Base-Base interactions energy: -1513.646 where: short stacking energy: -652.701 Base-Backbone interact. energy: -1.877 local terms energy: -665.151261 where: bonds (distance) C4'-P energy: -122.610 bonds (distance) P-C4' energy: -117.822 flat angles C4'-P-C4' energy: -169.889 flat angles P-C4'-P energy: -107.692 tors. eta vs tors. theta energy: -147.139 Dist. restrs. and SS energy: -183.600 (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: 465 Temperature: 1.250000 Total energy: -2060.291901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.291901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.091901 (E_RNA) where: Base-Base interactions energy: -1258.416 where: short stacking energy: -576.141 Base-Backbone interact. energy: 1.474 local terms energy: -634.149928 where: bonds (distance) C4'-P energy: -133.125 bonds (distance) P-C4' energy: -142.521 flat angles C4'-P-C4' energy: -132.725 flat angles P-C4'-P energy: -97.151 tors. eta vs tors. theta energy: -128.629 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -1882.617189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.617189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.417189 (E_RNA) where: Base-Base interactions energy: -1162.978 where: short stacking energy: -519.250 Base-Backbone interact. energy: -1.814 local terms energy: -539.625409 where: bonds (distance) C4'-P energy: -122.072 bonds (distance) P-C4' energy: -133.037 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -65.270 tors. eta vs tors. theta energy: -84.610 Dist. restrs. and SS energy: -178.200 (S_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: 465 Temperature: 1.350000 Total energy: -1544.706559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.706559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.906559 (E_RNA) where: Base-Base interactions energy: -855.799 where: short stacking energy: -421.852 Base-Backbone interact. energy: 0.610 local terms energy: -507.718026 where: bonds (distance) C4'-P energy: -120.329 bonds (distance) P-C4' energy: -120.166 flat angles C4'-P-C4' energy: -118.720 flat angles P-C4'-P energy: -83.989 tors. eta vs tors. theta energy: -64.513 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -3361.504244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3361.504244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3174.304244 (E_RNA) where: Base-Base interactions energy: -2223.527 where: short stacking energy: -942.448 Base-Backbone interact. energy: -4.491 local terms energy: -946.285514 where: bonds (distance) C4'-P energy: -171.399 bonds (distance) P-C4' energy: -174.006 flat angles C4'-P-C4' energy: -192.275 flat angles P-C4'-P energy: -128.765 tors. eta vs tors. theta energy: -279.841 Dist. restrs. and SS energy: -187.200 (S_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: 466 Temperature: 0.950000 Total energy: -3168.573579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3168.573579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.973579 (E_RNA) where: Base-Base interactions energy: -2079.818 where: short stacking energy: -860.976 Base-Backbone interact. energy: -4.584 local terms energy: -909.571804 where: bonds (distance) C4'-P energy: -156.252 bonds (distance) P-C4' energy: -182.576 flat angles C4'-P-C4' energy: -199.538 flat angles P-C4'-P energy: -124.495 tors. eta vs tors. theta energy: -246.710 Dist. restrs. and SS energy: -174.600 (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: 466 Temperature: 1.000000 Total energy: -3061.231098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.231098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2886.631098 (E_RNA) where: Base-Base interactions energy: -2032.505 where: short stacking energy: -869.689 Base-Backbone interact. energy: -1.139 local terms energy: -852.986411 where: bonds (distance) C4'-P energy: -159.402 bonds (distance) P-C4' energy: -150.578 flat angles C4'-P-C4' energy: -184.512 flat angles P-C4'-P energy: -117.632 tors. eta vs tors. theta energy: -240.862 Dist. restrs. and SS energy: -174.600 (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: 466 Temperature: 1.050000 Total energy: -2966.782128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2966.782128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2790.382128 (E_RNA) where: Base-Base interactions energy: -1973.367 where: short stacking energy: -829.402 Base-Backbone interact. energy: -1.904 local terms energy: -815.110692 where: bonds (distance) C4'-P energy: -137.344 bonds (distance) P-C4' energy: -156.584 flat angles C4'-P-C4' energy: -189.616 flat angles P-C4'-P energy: -102.790 tors. eta vs tors. theta energy: -228.777 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2761.914459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2761.914459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.714459 (E_RNA) where: Base-Base interactions energy: -1811.353 where: short stacking energy: -764.395 Base-Backbone interact. energy: -4.109 local terms energy: -759.252514 where: bonds (distance) C4'-P energy: -118.662 bonds (distance) P-C4' energy: -153.247 flat angles C4'-P-C4' energy: -162.554 flat angles P-C4'-P energy: -120.184 tors. eta vs tors. theta energy: -204.606 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2710.292476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.292476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.092476 (E_RNA) where: Base-Base interactions energy: -1776.935 where: short stacking energy: -769.046 Base-Backbone interact. energy: 1.027 local terms energy: -756.184559 where: bonds (distance) C4'-P energy: -124.162 bonds (distance) P-C4' energy: -163.052 flat angles C4'-P-C4' energy: -155.810 flat angles P-C4'-P energy: -108.435 tors. eta vs tors. theta energy: -204.726 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2389.879660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.879660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.879660 (E_RNA) where: Base-Base interactions energy: -1501.963 where: short stacking energy: -630.621 Base-Backbone interact. energy: 0.286 local terms energy: -708.202654 where: bonds (distance) C4'-P energy: -127.535 bonds (distance) P-C4' energy: -147.743 flat angles C4'-P-C4' energy: -174.847 flat angles P-C4'-P energy: -114.177 tors. eta vs tors. theta energy: -143.901 Dist. restrs. and SS energy: -180.000 (S_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: -2046.359374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.359374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.759374 (E_RNA) where: Base-Base interactions energy: -1241.100 where: short stacking energy: -543.408 Base-Backbone interact. energy: -2.893 local terms energy: -618.765595 where: bonds (distance) C4'-P energy: -148.661 bonds (distance) P-C4' energy: -137.181 flat angles C4'-P-C4' energy: -137.549 flat angles P-C4'-P energy: -73.854 tors. eta vs tors. theta energy: -121.521 Dist. restrs. and SS energy: -183.600 (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: 466 Temperature: 1.300000 Total energy: -1854.835912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.835912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.235912 (E_RNA) where: Base-Base interactions energy: -1107.096 where: short stacking energy: -504.957 Base-Backbone interact. energy: -1.531 local terms energy: -562.608191 where: bonds (distance) C4'-P energy: -118.785 bonds (distance) P-C4' energy: -130.591 flat angles C4'-P-C4' energy: -129.321 flat angles P-C4'-P energy: -71.006 tors. eta vs tors. theta energy: -112.906 Dist. restrs. and SS energy: -183.600 (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: 466 Temperature: 1.350000 Total energy: -1533.423543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.423543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1351.623543 (E_RNA) where: Base-Base interactions energy: -849.747 where: short stacking energy: -399.344 Base-Backbone interact. energy: 10.027 local terms energy: -511.903868 where: bonds (distance) C4'-P energy: -113.879 bonds (distance) P-C4' energy: -141.160 flat angles C4'-P-C4' energy: -119.587 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -55.815 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -3369.961107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3369.961107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.361107 (E_RNA) where: Base-Base interactions energy: -2262.717 where: short stacking energy: -943.263 Base-Backbone interact. energy: -1.192 local terms energy: -922.451721 where: bonds (distance) C4'-P energy: -169.478 bonds (distance) P-C4' energy: -164.187 flat angles C4'-P-C4' energy: -182.261 flat angles P-C4'-P energy: -129.168 tors. eta vs tors. theta energy: -277.358 Dist. restrs. and SS energy: -183.600 (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: 467 Temperature: 0.950000 Total energy: -3158.711585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.711585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2984.111585 (E_RNA) where: Base-Base interactions energy: -2134.336 where: short stacking energy: -872.501 Base-Backbone interact. energy: 6.925 local terms energy: -856.701032 where: bonds (distance) C4'-P energy: -158.629 bonds (distance) P-C4' energy: -150.499 flat angles C4'-P-C4' energy: -189.522 flat angles P-C4'-P energy: -124.588 tors. eta vs tors. theta energy: -233.464 Dist. restrs. and SS energy: -174.600 (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: 467 Temperature: 1.000000 Total energy: -3090.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3090.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2915.896252 (E_RNA) where: Base-Base interactions energy: -2063.194 where: short stacking energy: -843.096 Base-Backbone interact. energy: 1.552 local terms energy: -854.255049 where: bonds (distance) C4'-P energy: -160.730 bonds (distance) P-C4' energy: -157.151 flat angles C4'-P-C4' energy: -190.675 flat angles P-C4'-P energy: -124.442 tors. eta vs tors. theta energy: -221.257 Dist. restrs. and SS energy: -174.600 (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: 467 Temperature: 1.050000 Total energy: -2923.982525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2923.982525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.782525 (E_RNA) where: Base-Base interactions energy: -1941.781 where: short stacking energy: -803.335 Base-Backbone interact. energy: -4.898 local terms energy: -799.103535 where: bonds (distance) C4'-P energy: -156.236 bonds (distance) P-C4' energy: -147.563 flat angles C4'-P-C4' energy: -173.572 flat angles P-C4'-P energy: -97.848 tors. eta vs tors. theta energy: -223.885 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2791.012875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2791.012875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.812875 (E_RNA) where: Base-Base interactions energy: -1816.452 where: short stacking energy: -763.391 Base-Backbone interact. energy: 2.073 local terms energy: -798.434204 where: bonds (distance) C4'-P energy: -167.536 bonds (distance) P-C4' energy: -136.051 flat angles C4'-P-C4' energy: -162.769 flat angles P-C4'-P energy: -120.032 tors. eta vs tors. theta energy: -212.046 Dist. restrs. and SS energy: -178.200 (S_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: 467 Temperature: 1.150000 Total energy: -2707.600152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.600152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.000152 (E_RNA) where: Base-Base interactions energy: -1790.059 where: short stacking energy: -748.015 Base-Backbone interact. energy: -6.727 local terms energy: -736.214033 where: bonds (distance) C4'-P energy: -133.508 bonds (distance) P-C4' energy: -144.767 flat angles C4'-P-C4' energy: -156.601 flat angles P-C4'-P energy: -105.268 tors. eta vs tors. theta energy: -196.070 Dist. restrs. and SS energy: -174.600 (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: 467 Temperature: 1.200000 Total energy: -2358.885917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.885917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.285917 (E_RNA) where: Base-Base interactions energy: -1519.364 where: short stacking energy: -642.313 Base-Backbone interact. energy: -2.337 local terms energy: -653.584060 where: bonds (distance) C4'-P energy: -123.272 bonds (distance) P-C4' energy: -128.889 flat angles C4'-P-C4' energy: -149.739 flat angles P-C4'-P energy: -101.922 tors. eta vs tors. theta energy: -149.762 Dist. restrs. and SS energy: -183.600 (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: 467 Temperature: 1.250000 Total energy: -2064.871590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.871590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.071590 (E_RNA) where: Base-Base interactions energy: -1252.910 where: short stacking energy: -577.041 Base-Backbone interact. energy: 2.053 local terms energy: -632.215135 where: bonds (distance) C4'-P energy: -159.826 bonds (distance) P-C4' energy: -131.991 flat angles C4'-P-C4' energy: -130.515 flat angles P-C4'-P energy: -95.079 tors. eta vs tors. theta energy: -114.804 Dist. restrs. and SS energy: -181.800 (S_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: 467 Temperature: 1.300000 Total energy: -1939.633368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.633368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.033368 (E_RNA) where: Base-Base interactions energy: -1150.261 where: short stacking energy: -529.247 Base-Backbone interact. energy: 4.164 local terms energy: -609.935729 where: bonds (distance) C4'-P energy: -127.278 bonds (distance) P-C4' energy: -121.089 flat angles C4'-P-C4' energy: -147.324 flat angles P-C4'-P energy: -97.844 tors. eta vs tors. theta energy: -116.402 Dist. restrs. and SS energy: -183.600 (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: 467 Temperature: 1.350000 Total energy: -1550.960089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.960089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.160089 (E_RNA) where: Base-Base interactions energy: -875.354 where: short stacking energy: -406.095 Base-Backbone interact. energy: 1.827 local terms energy: -495.633537 where: bonds (distance) C4'-P energy: -112.861 bonds (distance) P-C4' energy: -141.050 flat angles C4'-P-C4' energy: -121.343 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. 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: -3370.448260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3370.448260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3183.248260 (E_RNA) where: Base-Base interactions energy: -2249.912 where: short stacking energy: -954.996 Base-Backbone interact. energy: -4.364 local terms energy: -928.972744 where: bonds (distance) C4'-P energy: -169.739 bonds (distance) P-C4' energy: -165.106 flat angles C4'-P-C4' energy: -192.358 flat angles P-C4'-P energy: -122.388 tors. eta vs tors. theta energy: -279.382 Dist. restrs. and SS energy: -187.200 (S_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: 468 Temperature: 0.950000 Total energy: -3149.376050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3149.376050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.576050 (E_RNA) where: Base-Base interactions energy: -2103.413 where: short stacking energy: -867.503 Base-Backbone interact. energy: -2.209 local terms energy: -870.953977 where: bonds (distance) C4'-P energy: -157.660 bonds (distance) P-C4' energy: -168.448 flat angles C4'-P-C4' energy: -173.764 flat angles P-C4'-P energy: -134.978 tors. eta vs tors. theta energy: -236.103 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -3072.481268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3072.481268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2894.281268 (E_RNA) where: Base-Base interactions energy: -2019.814 where: short stacking energy: -823.493 Base-Backbone interact. energy: -3.503 local terms energy: -870.964287 where: bonds (distance) C4'-P energy: -162.339 bonds (distance) P-C4' energy: -172.903 flat angles C4'-P-C4' energy: -171.066 flat angles P-C4'-P energy: -133.548 tors. eta vs tors. theta energy: -231.109 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2936.892777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2936.892777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.292777 (E_RNA) where: Base-Base interactions energy: -1927.938 where: short stacking energy: -836.367 Base-Backbone interact. energy: -3.896 local terms energy: -830.458992 where: bonds (distance) C4'-P energy: -141.230 bonds (distance) P-C4' energy: -154.430 flat angles C4'-P-C4' energy: -181.564 flat angles P-C4'-P energy: -118.177 tors. eta vs tors. theta energy: -235.058 Dist. restrs. and SS energy: -174.600 (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: 468 Temperature: 1.100000 Total energy: -2720.765646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.765646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.365646 (E_RNA) where: Base-Base interactions energy: -1778.151 where: short stacking energy: -743.088 Base-Backbone interact. energy: -3.353 local terms energy: -753.861908 where: bonds (distance) C4'-P energy: -132.903 bonds (distance) P-C4' energy: -156.331 flat angles C4'-P-C4' energy: -160.622 flat angles P-C4'-P energy: -108.415 tors. eta vs tors. theta energy: -195.591 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2710.284594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.284594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.284594 (E_RNA) where: Base-Base interactions energy: -1742.144 where: short stacking energy: -756.972 Base-Backbone interact. energy: -0.436 local terms energy: -787.704576 where: bonds (distance) C4'-P energy: -141.480 bonds (distance) P-C4' energy: -156.871 flat angles C4'-P-C4' energy: -164.156 flat angles P-C4'-P energy: -113.619 tors. eta vs tors. theta energy: -211.579 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2396.147914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.147914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.147914 (E_RNA) where: Base-Base interactions energy: -1495.364 where: short stacking energy: -632.949 Base-Backbone interact. energy: -0.451 local terms energy: -720.333365 where: bonds (distance) C4'-P energy: -141.483 bonds (distance) P-C4' energy: -153.940 flat angles C4'-P-C4' energy: -152.165 flat angles P-C4'-P energy: -97.226 tors. eta vs tors. theta energy: -175.519 Dist. restrs. and SS energy: -180.000 (S_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: 468 Temperature: 1.250000 Total energy: -2018.821926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.821926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.221926 (E_RNA) where: Base-Base interactions energy: -1202.581 where: short stacking energy: -519.253 Base-Backbone interact. energy: -5.245 local terms energy: -627.396273 where: bonds (distance) C4'-P energy: -123.447 bonds (distance) P-C4' energy: -159.685 flat angles C4'-P-C4' energy: -156.296 flat angles P-C4'-P energy: -83.054 tors. eta vs tors. theta energy: -104.915 Dist. restrs. and SS energy: -183.600 (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: 468 Temperature: 1.300000 Total energy: -1752.502159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.502159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.102159 (E_RNA) where: Base-Base interactions energy: -1001.200 where: short stacking energy: -478.099 Base-Backbone interact. energy: -1.074 local terms energy: -564.828233 where: bonds (distance) C4'-P energy: -129.481 bonds (distance) P-C4' energy: -135.411 flat angles C4'-P-C4' energy: -136.600 flat angles P-C4'-P energy: -74.240 tors. eta vs tors. theta energy: -89.097 Dist. restrs. and SS energy: -185.400 (S_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: 468 Temperature: 1.350000 Total energy: -1550.889062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.889062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1378.089062 (E_RNA) where: Base-Base interactions energy: -851.156 where: short stacking energy: -396.264 Base-Backbone interact. energy: 0.395 local terms energy: -527.328249 where: bonds (distance) C4'-P energy: -129.216 bonds (distance) P-C4' energy: -142.115 flat angles C4'-P-C4' energy: -136.921 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -54.899 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3372.633511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3372.633511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3187.233511 (E_RNA) where: Base-Base interactions energy: -2253.716 where: short stacking energy: -938.684 Base-Backbone interact. energy: -3.309 local terms energy: -930.208399 where: bonds (distance) C4'-P energy: -175.595 bonds (distance) P-C4' energy: -170.256 flat angles C4'-P-C4' energy: -192.655 flat angles P-C4'-P energy: -122.624 tors. eta vs tors. theta energy: -269.078 Dist. restrs. and SS energy: -185.400 (S_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: 469 Temperature: 0.950000 Total energy: -3134.001759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.001759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2963.001759 (E_RNA) where: Base-Base interactions energy: -2094.683 where: short stacking energy: -863.665 Base-Backbone interact. energy: 1.633 local terms energy: -869.952626 where: bonds (distance) C4'-P energy: -178.076 bonds (distance) P-C4' energy: -150.848 flat angles C4'-P-C4' energy: -175.372 flat angles P-C4'-P energy: -124.367 tors. eta vs tors. theta energy: -241.289 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -3061.998892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3061.998892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.798892 (E_RNA) where: Base-Base interactions energy: -2045.481 where: short stacking energy: -845.340 Base-Backbone interact. energy: -6.693 local terms energy: -831.625073 where: bonds (distance) C4'-P energy: -137.442 bonds (distance) P-C4' energy: -173.418 flat angles C4'-P-C4' energy: -179.407 flat angles P-C4'-P energy: -114.819 tors. eta vs tors. theta energy: -226.538 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2912.983584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2912.983584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.783584 (E_RNA) where: Base-Base interactions energy: -1912.244 where: short stacking energy: -817.244 Base-Backbone interact. energy: -1.549 local terms energy: -820.990651 where: bonds (distance) C4'-P energy: -144.555 bonds (distance) P-C4' energy: -157.806 flat angles C4'-P-C4' energy: -188.701 flat angles P-C4'-P energy: -98.061 tors. eta vs tors. theta energy: -231.867 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2776.399273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2776.399273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.599273 (E_RNA) where: Base-Base interactions energy: -1785.523 where: short stacking energy: -749.120 Base-Backbone interact. energy: -1.990 local terms energy: -807.086332 where: bonds (distance) C4'-P energy: -155.574 bonds (distance) P-C4' energy: -160.389 flat angles C4'-P-C4' energy: -176.751 flat angles P-C4'-P energy: -119.270 tors. eta vs tors. theta energy: -195.102 Dist. restrs. and SS energy: -181.800 (S_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: 469 Temperature: 1.150000 Total energy: -2675.140386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.140386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.540386 (E_RNA) where: Base-Base interactions energy: -1739.515 where: short stacking energy: -748.607 Base-Backbone interact. energy: -8.245 local terms energy: -752.780023 where: bonds (distance) C4'-P energy: -145.939 bonds (distance) P-C4' energy: -149.315 flat angles C4'-P-C4' energy: -162.949 flat angles P-C4'-P energy: -92.912 tors. eta vs tors. theta energy: -201.664 Dist. restrs. and SS energy: -174.600 (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: 469 Temperature: 1.200000 Total energy: -2394.785898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.785898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.985898 (E_RNA) where: Base-Base interactions energy: -1529.318 where: short stacking energy: -680.443 Base-Backbone interact. energy: -1.134 local terms energy: -682.533908 where: bonds (distance) C4'-P energy: -125.797 bonds (distance) P-C4' energy: -152.676 flat angles C4'-P-C4' energy: -155.114 flat angles P-C4'-P energy: -86.676 tors. eta vs tors. theta energy: -162.272 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2061.177769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.177769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.177769 (E_RNA) where: Base-Base interactions energy: -1268.212 where: short stacking energy: -557.451 Base-Backbone interact. energy: -0.536 local terms energy: -612.429381 where: bonds (distance) C4'-P energy: -124.879 bonds (distance) P-C4' energy: -132.100 flat angles C4'-P-C4' energy: -151.722 flat angles P-C4'-P energy: -103.051 tors. eta vs tors. theta energy: -100.677 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1794.852678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.852678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.852678 (E_RNA) where: Base-Base interactions energy: -1040.042 where: short stacking energy: -480.483 Base-Backbone interact. energy: 1.251 local terms energy: -576.061833 where: bonds (distance) C4'-P energy: -120.398 bonds (distance) P-C4' energy: -120.935 flat angles C4'-P-C4' energy: -141.163 flat angles P-C4'-P energy: -91.023 tors. eta vs tors. theta energy: -102.542 Dist. restrs. and SS energy: -180.000 (S_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: 469 Temperature: 1.350000 Total energy: -1503.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1325.123725 (E_RNA) where: Base-Base interactions energy: -791.052 where: short stacking energy: -367.334 Base-Backbone interact. energy: 1.488 local terms energy: -535.560118 where: bonds (distance) C4'-P energy: -134.392 bonds (distance) P-C4' energy: -141.693 flat angles C4'-P-C4' energy: -139.491 flat angles P-C4'-P energy: -70.862 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -3352.276375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3352.276375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.876375 (E_RNA) where: Base-Base interactions energy: -2220.759 where: short stacking energy: -923.795 Base-Backbone interact. energy: -0.268 local terms energy: -945.848973 where: bonds (distance) C4'-P energy: -173.663 bonds (distance) P-C4' energy: -171.084 flat angles C4'-P-C4' energy: -196.254 flat angles P-C4'-P energy: -127.404 tors. eta vs tors. theta energy: -277.443 Dist. restrs. and SS energy: -185.400 (S_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: 470 Temperature: 0.950000 Total energy: -3112.341095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.341095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2946.741095 (E_RNA) where: Base-Base interactions energy: -2050.359 where: short stacking energy: -851.154 Base-Backbone interact. energy: -2.775 local terms energy: -893.607108 where: bonds (distance) C4'-P energy: -162.749 bonds (distance) P-C4' energy: -179.394 flat angles C4'-P-C4' energy: -183.027 flat angles P-C4'-P energy: -127.537 tors. eta vs tors. theta energy: -240.899 Dist. restrs. and SS energy: -165.600 (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: 470 Temperature: 1.000000 Total energy: -3073.875074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3073.875074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2895.675074 (E_RNA) where: Base-Base interactions energy: -2046.919 where: short stacking energy: -852.127 Base-Backbone interact. energy: -3.507 local terms energy: -845.249892 where: bonds (distance) C4'-P energy: -158.480 bonds (distance) P-C4' energy: -144.411 flat angles C4'-P-C4' energy: -188.326 flat angles P-C4'-P energy: -117.503 tors. eta vs tors. theta energy: -236.530 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -3031.586471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3031.586471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2855.186471 (E_RNA) where: Base-Base interactions energy: -1989.187 where: short stacking energy: -881.194 Base-Backbone interact. energy: -1.025 local terms energy: -864.973761 where: bonds (distance) C4'-P energy: -163.902 bonds (distance) P-C4' energy: -157.551 flat angles C4'-P-C4' energy: -187.738 flat angles P-C4'-P energy: -113.299 tors. eta vs tors. theta energy: -242.484 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2779.060132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2779.060132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.860132 (E_RNA) where: Base-Base interactions energy: -1822.631 where: short stacking energy: -792.951 Base-Backbone interact. energy: 4.790 local terms energy: -774.019030 where: bonds (distance) C4'-P energy: -134.578 bonds (distance) P-C4' energy: -138.810 flat angles C4'-P-C4' energy: -178.230 flat angles P-C4'-P energy: -107.412 tors. eta vs tors. theta energy: -214.989 Dist. restrs. and SS energy: -187.200 (S_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: 470 Temperature: 1.150000 Total energy: -2631.618475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.618475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.418475 (E_RNA) where: Base-Base interactions energy: -1721.418 where: short stacking energy: -729.533 Base-Backbone interact. energy: -3.456 local terms energy: -728.544857 where: bonds (distance) C4'-P energy: -140.956 bonds (distance) P-C4' energy: -135.753 flat angles C4'-P-C4' energy: -166.997 flat angles P-C4'-P energy: -93.100 tors. eta vs tors. theta energy: -191.740 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2326.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.011832 (E_RNA) where: Base-Base interactions energy: -1482.852 where: short stacking energy: -654.874 Base-Backbone interact. energy: 0.947 local terms energy: -666.106744 where: bonds (distance) C4'-P energy: -116.659 bonds (distance) P-C4' energy: -139.731 flat angles C4'-P-C4' energy: -157.397 flat angles P-C4'-P energy: -103.852 tors. eta vs tors. theta energy: -148.469 Dist. restrs. and SS energy: -178.200 (S_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: 470 Temperature: 1.250000 Total energy: -2126.889290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.889290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.489290 (E_RNA) where: Base-Base interactions energy: -1312.937 where: short stacking energy: -556.458 Base-Backbone interact. energy: 1.074 local terms energy: -629.625812 where: bonds (distance) C4'-P energy: -139.175 bonds (distance) P-C4' energy: -127.439 flat angles C4'-P-C4' energy: -142.722 flat angles P-C4'-P energy: -86.742 tors. eta vs tors. theta energy: -133.548 Dist. restrs. and SS energy: -185.400 (S_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: 470 Temperature: 1.300000 Total energy: -1843.109801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.109801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.709801 (E_RNA) where: Base-Base interactions energy: -1103.204 where: short stacking energy: -487.401 Base-Backbone interact. energy: -2.855 local terms energy: -560.651323 where: bonds (distance) C4'-P energy: -117.754 bonds (distance) P-C4' energy: -131.713 flat angles C4'-P-C4' energy: -131.290 flat angles P-C4'-P energy: -74.060 tors. eta vs tors. theta energy: -105.834 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1542.489699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.489699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1357.089699 (E_RNA) where: Base-Base interactions energy: -821.420 where: short stacking energy: -393.509 Base-Backbone interact. energy: 4.787 local terms energy: -540.456099 where: bonds (distance) C4'-P energy: -149.759 bonds (distance) P-C4' energy: -107.644 flat angles C4'-P-C4' energy: -138.036 flat angles P-C4'-P energy: -88.087 tors. eta vs tors. theta energy: -56.930 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -3373.769648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3373.769648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.369648 (E_RNA) where: Base-Base interactions energy: -2262.881 where: short stacking energy: -946.932 Base-Backbone interact. energy: -0.567 local terms energy: -924.921087 where: bonds (distance) C4'-P energy: -170.574 bonds (distance) P-C4' energy: -162.564 flat angles C4'-P-C4' energy: -189.880 flat angles P-C4'-P energy: -129.254 tors. eta vs tors. theta energy: -272.649 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -3177.678315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3177.678315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3003.078315 (E_RNA) where: Base-Base interactions energy: -2097.478 where: short stacking energy: -876.500 Base-Backbone interact. energy: -2.711 local terms energy: -902.888939 where: bonds (distance) C4'-P energy: -176.885 bonds (distance) P-C4' energy: -164.319 flat angles C4'-P-C4' energy: -190.663 flat angles P-C4'-P energy: -123.861 tors. eta vs tors. theta energy: -247.161 Dist. restrs. and SS energy: -174.600 (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: 471 Temperature: 1.000000 Total energy: -3057.139562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3057.139562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2878.939562 (E_RNA) where: Base-Base interactions energy: -2045.933 where: short stacking energy: -859.994 Base-Backbone interact. energy: 0.324 local terms energy: -833.330238 where: bonds (distance) C4'-P energy: -147.124 bonds (distance) P-C4' energy: -149.601 flat angles C4'-P-C4' energy: -168.839 flat angles P-C4'-P energy: -132.708 tors. eta vs tors. theta energy: -235.058 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2933.782533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2933.782533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.982533 (E_RNA) where: Base-Base interactions energy: -1951.380 where: short stacking energy: -806.377 Base-Backbone interact. energy: -3.710 local terms energy: -805.892512 where: bonds (distance) C4'-P energy: -150.660 bonds (distance) P-C4' energy: -139.951 flat angles C4'-P-C4' energy: -162.583 flat angles P-C4'-P energy: -129.798 tors. eta vs tors. theta energy: -222.900 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2750.604870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.604870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.804870 (E_RNA) where: Base-Base interactions energy: -1818.196 where: short stacking energy: -773.687 Base-Backbone interact. energy: -2.067 local terms energy: -748.542235 where: bonds (distance) C4'-P energy: -132.221 bonds (distance) P-C4' energy: -136.961 flat angles C4'-P-C4' energy: -169.273 flat angles P-C4'-P energy: -111.871 tors. eta vs tors. theta energy: -198.215 Dist. restrs. and SS energy: -181.800 (S_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: 471 Temperature: 1.150000 Total energy: -2663.969813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.969813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.969813 (E_RNA) where: Base-Base interactions energy: -1724.108 where: short stacking energy: -757.029 Base-Backbone interact. energy: -1.092 local terms energy: -758.770087 where: bonds (distance) C4'-P energy: -138.751 bonds (distance) P-C4' energy: -149.502 flat angles C4'-P-C4' energy: -169.218 flat angles P-C4'-P energy: -109.056 tors. eta vs tors. theta energy: -192.242 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2327.834633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.834633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.034633 (E_RNA) where: Base-Base interactions energy: -1474.868 where: short stacking energy: -633.780 Base-Backbone interact. energy: 1.514 local terms energy: -672.680119 where: bonds (distance) C4'-P energy: -140.812 bonds (distance) P-C4' energy: -144.757 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -102.232 tors. eta vs tors. theta energy: -144.603 Dist. restrs. and SS energy: -181.800 (S_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: -2119.024600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.024600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.624600 (E_RNA) where: Base-Base interactions energy: -1314.382 where: short stacking energy: -584.884 Base-Backbone interact. energy: -0.759 local terms energy: -618.483313 where: bonds (distance) C4'-P energy: -125.677 bonds (distance) P-C4' energy: -148.194 flat angles C4'-P-C4' energy: -136.921 flat angles P-C4'-P energy: -83.896 tors. eta vs tors. theta energy: -123.794 Dist. restrs. and SS energy: -185.400 (S_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: -1829.124701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.124701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.524701 (E_RNA) where: Base-Base interactions energy: -1050.329 where: short stacking energy: -485.462 Base-Backbone interact. energy: 14.508 local terms energy: -609.704208 where: bonds (distance) C4'-P energy: -132.719 bonds (distance) P-C4' energy: -149.320 flat angles C4'-P-C4' energy: -134.206 flat angles P-C4'-P energy: -94.177 tors. eta vs tors. theta energy: -99.281 Dist. restrs. and SS energy: -183.600 (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: 471 Temperature: 1.350000 Total energy: -1492.392347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.392347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.792347 (E_RNA) where: Base-Base interactions energy: -818.589 where: short stacking energy: -386.579 Base-Backbone interact. energy: -1.048 local terms energy: -489.155103 where: bonds (distance) C4'-P energy: -100.858 bonds (distance) P-C4' energy: -134.868 flat angles C4'-P-C4' energy: -117.086 flat angles P-C4'-P energy: -85.770 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: -183.600 (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: 472 Temperature: 0.900000 Total energy: -3373.991650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3373.991650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3188.591650 (E_RNA) where: Base-Base interactions energy: -2252.550 where: short stacking energy: -954.085 Base-Backbone interact. energy: 2.363 local terms energy: -938.404457 where: bonds (distance) C4'-P energy: -162.245 bonds (distance) P-C4' energy: -162.613 flat angles C4'-P-C4' energy: -202.953 flat angles P-C4'-P energy: -137.186 tors. eta vs tors. theta energy: -273.407 Dist. restrs. and SS energy: -185.400 (S_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: 472 Temperature: 0.950000 Total energy: -3172.497492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3172.497492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3005.097492 (E_RNA) where: Base-Base interactions energy: -2121.555 where: short stacking energy: -876.205 Base-Backbone interact. energy: 3.453 local terms energy: -886.995816 where: bonds (distance) C4'-P energy: -149.112 bonds (distance) P-C4' energy: -176.948 flat angles C4'-P-C4' energy: -181.280 flat angles P-C4'-P energy: -140.762 tors. eta vs tors. theta energy: -238.893 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -3022.210360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3022.210360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2847.610360 (E_RNA) where: Base-Base interactions energy: -2011.959 where: short stacking energy: -829.997 Base-Backbone interact. energy: -5.619 local terms energy: -830.032524 where: bonds (distance) C4'-P energy: -153.837 bonds (distance) P-C4' energy: -165.577 flat angles C4'-P-C4' energy: -179.227 flat angles P-C4'-P energy: -100.470 tors. eta vs tors. theta energy: -230.922 Dist. restrs. and SS energy: -174.600 (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: 472 Temperature: 1.050000 Total energy: -2967.176720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2967.176720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.976720 (E_RNA) where: Base-Base interactions energy: -1973.199 where: short stacking energy: -814.955 Base-Backbone interact. energy: 1.983 local terms energy: -817.761264 where: bonds (distance) C4'-P energy: -166.845 bonds (distance) P-C4' energy: -136.607 flat angles C4'-P-C4' energy: -179.749 flat angles P-C4'-P energy: -115.667 tors. eta vs tors. theta energy: -218.893 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2807.613611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2807.613611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.213611 (E_RNA) where: Base-Base interactions energy: -1834.396 where: short stacking energy: -773.965 Base-Backbone interact. energy: -1.830 local terms energy: -785.987082 where: bonds (distance) C4'-P energy: -147.992 bonds (distance) P-C4' energy: -139.142 flat angles C4'-P-C4' energy: -166.642 flat angles P-C4'-P energy: -127.124 tors. eta vs tors. theta energy: -205.088 Dist. restrs. and SS energy: -185.400 (S_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: 472 Temperature: 1.150000 Total energy: -2717.545291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.545291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.345291 (E_RNA) where: Base-Base interactions energy: -1802.011 where: short stacking energy: -753.174 Base-Backbone interact. energy: -2.086 local terms energy: -735.248270 where: bonds (distance) C4'-P energy: -118.627 bonds (distance) P-C4' energy: -139.538 flat angles C4'-P-C4' energy: -170.303 flat angles P-C4'-P energy: -105.848 tors. eta vs tors. theta energy: -200.931 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2417.770091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.770091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.170091 (E_RNA) where: Base-Base interactions energy: -1551.242 where: short stacking energy: -637.083 Base-Backbone interact. energy: 4.811 local terms energy: -687.738578 where: bonds (distance) C4'-P energy: -122.414 bonds (distance) P-C4' energy: -159.097 flat angles C4'-P-C4' energy: -164.867 flat angles P-C4'-P energy: -88.160 tors. eta vs tors. theta energy: -153.201 Dist. restrs. and SS energy: -183.600 (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: 472 Temperature: 1.250000 Total energy: -2121.456314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.456314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.456314 (E_RNA) where: Base-Base interactions energy: -1312.621 where: short stacking energy: -594.157 Base-Backbone interact. energy: 2.324 local terms energy: -631.158580 where: bonds (distance) C4'-P energy: -132.735 bonds (distance) P-C4' energy: -142.382 flat angles C4'-P-C4' energy: -132.642 flat angles P-C4'-P energy: -97.160 tors. eta vs tors. theta energy: -126.239 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1730.159227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.159227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.359227 (E_RNA) where: Base-Base interactions energy: -1011.993 where: short stacking energy: -464.129 Base-Backbone interact. energy: -1.926 local terms energy: -534.441024 where: bonds (distance) C4'-P energy: -128.224 bonds (distance) P-C4' energy: -115.727 flat angles C4'-P-C4' energy: -133.412 flat angles P-C4'-P energy: -80.387 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: -181.800 (S_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: 472 Temperature: 1.350000 Total energy: -1526.914169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.914169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.314169 (E_RNA) where: Base-Base interactions energy: -849.260 where: short stacking energy: -399.680 Base-Backbone interact. energy: 5.416 local terms energy: -508.470616 where: bonds (distance) C4'-P energy: -110.541 bonds (distance) P-C4' energy: -137.853 flat angles C4'-P-C4' energy: -123.699 flat angles P-C4'-P energy: -66.889 tors. eta vs tors. theta energy: -69.488 Dist. restrs. and SS energy: -174.600 (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: 473 Temperature: 0.900000 Total energy: -3340.825506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3340.825506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.225506 (E_RNA) where: Base-Base interactions energy: -2214.218 where: short stacking energy: -938.009 Base-Backbone interact. energy: -6.296 local terms energy: -936.711281 where: bonds (distance) C4'-P energy: -169.580 bonds (distance) P-C4' energy: -173.335 flat angles C4'-P-C4' energy: -193.054 flat angles P-C4'-P energy: -128.022 tors. eta vs tors. theta energy: -272.720 Dist. restrs. and SS energy: -183.600 (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: 473 Temperature: 0.950000 Total energy: -3141.448226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3141.448226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2966.848226 (E_RNA) where: Base-Base interactions energy: -2080.951 where: short stacking energy: -877.092 Base-Backbone interact. energy: -6.259 local terms energy: -879.638605 where: bonds (distance) C4'-P energy: -169.845 bonds (distance) P-C4' energy: -153.881 flat angles C4'-P-C4' energy: -172.820 flat angles P-C4'-P energy: -130.368 tors. eta vs tors. theta energy: -252.725 Dist. restrs. and SS energy: -174.600 (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: 473 Temperature: 1.000000 Total energy: -3024.845862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3024.845862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2852.045862 (E_RNA) where: Base-Base interactions energy: -1991.953 where: short stacking energy: -842.966 Base-Backbone interact. energy: -8.534 local terms energy: -851.558897 where: bonds (distance) C4'-P energy: -139.549 bonds (distance) P-C4' energy: -161.416 flat angles C4'-P-C4' energy: -190.869 flat angles P-C4'-P energy: -120.525 tors. eta vs tors. theta energy: -239.199 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3038.468722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3038.468722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2858.468722 (E_RNA) where: Base-Base interactions energy: -1993.719 where: short stacking energy: -845.604 Base-Backbone interact. energy: 0.900 local terms energy: -865.650283 where: bonds (distance) C4'-P energy: -161.449 bonds (distance) P-C4' energy: -162.989 flat angles C4'-P-C4' energy: -182.762 flat angles P-C4'-P energy: -120.066 tors. eta vs tors. theta energy: -238.384 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2787.609074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2787.609074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.409074 (E_RNA) where: Base-Base interactions energy: -1822.227 where: short stacking energy: -776.881 Base-Backbone interact. energy: -1.226 local terms energy: -776.955754 where: bonds (distance) C4'-P energy: -158.821 bonds (distance) P-C4' energy: -165.658 flat angles C4'-P-C4' energy: -160.641 flat angles P-C4'-P energy: -99.340 tors. eta vs tors. theta energy: -192.496 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2670.116976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.116976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.516976 (E_RNA) where: Base-Base interactions energy: -1729.375 where: short stacking energy: -711.616 Base-Backbone interact. energy: -1.026 local terms energy: -765.115581 where: bonds (distance) C4'-P energy: -157.161 bonds (distance) P-C4' energy: -131.147 flat angles C4'-P-C4' energy: -170.535 flat angles P-C4'-P energy: -126.169 tors. eta vs tors. theta energy: -180.103 Dist. restrs. and SS energy: -174.600 (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: 473 Temperature: 1.200000 Total energy: -2394.266614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.266614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.666614 (E_RNA) where: Base-Base interactions energy: -1495.067 where: short stacking energy: -663.508 Base-Backbone interact. energy: -1.194 local terms energy: -714.405411 where: bonds (distance) C4'-P energy: -144.420 bonds (distance) P-C4' energy: -147.075 flat angles C4'-P-C4' energy: -158.399 flat angles P-C4'-P energy: -86.541 tors. eta vs tors. theta energy: -177.970 Dist. restrs. and SS energy: -183.600 (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: 473 Temperature: 1.250000 Total energy: -2073.554515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.554515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.754515 (E_RNA) where: Base-Base interactions energy: -1289.038 where: short stacking energy: -567.051 Base-Backbone interact. energy: 1.719 local terms energy: -604.435545 where: bonds (distance) C4'-P energy: -143.599 bonds (distance) P-C4' energy: -129.805 flat angles C4'-P-C4' energy: -135.164 flat angles P-C4'-P energy: -80.657 tors. eta vs tors. theta energy: -115.211 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -1788.408156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.608156 (E_RNA) where: Base-Base interactions energy: -1059.741 where: short stacking energy: -481.276 Base-Backbone interact. energy: -1.829 local terms energy: -545.038507 where: bonds (distance) C4'-P energy: -128.559 bonds (distance) P-C4' energy: -116.658 flat angles C4'-P-C4' energy: -129.907 flat angles P-C4'-P energy: -84.763 tors. eta vs tors. theta energy: -85.151 Dist. restrs. and SS energy: -181.800 (S_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: 473 Temperature: 1.350000 Total energy: -1508.500474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.500474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1324.900474 (E_RNA) where: Base-Base interactions energy: -829.664 where: short stacking energy: -379.031 Base-Backbone interact. energy: 6.371 local terms energy: -501.608235 where: bonds (distance) C4'-P energy: -112.399 bonds (distance) P-C4' energy: -147.775 flat angles C4'-P-C4' energy: -130.889 flat angles P-C4'-P energy: -69.534 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: -183.600 (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: 474 Temperature: 0.900000 Total energy: -3356.069612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3356.069612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.869612 (E_RNA) where: Base-Base interactions energy: -2238.315 where: short stacking energy: -927.944 Base-Backbone interact. energy: -1.753 local terms energy: -928.802002 where: bonds (distance) C4'-P energy: -175.961 bonds (distance) P-C4' energy: -165.748 flat angles C4'-P-C4' energy: -196.462 flat angles P-C4'-P energy: -123.486 tors. eta vs tors. theta energy: -267.146 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -3155.336861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.336861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2986.136861 (E_RNA) where: Base-Base interactions energy: -2085.604 where: short stacking energy: -882.697 Base-Backbone interact. energy: -3.220 local terms energy: -897.312509 where: bonds (distance) C4'-P energy: -152.524 bonds (distance) P-C4' energy: -164.408 flat angles C4'-P-C4' energy: -202.847 flat angles P-C4'-P energy: -137.572 tors. eta vs tors. theta energy: -239.962 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. 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: -3113.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.858329 (E_RNA) where: Base-Base interactions energy: -2073.471 where: short stacking energy: -849.165 Base-Backbone interact. energy: -1.590 local terms energy: -858.797389 where: bonds (distance) C4'-P energy: -148.411 bonds (distance) P-C4' energy: -157.349 flat angles C4'-P-C4' energy: -185.219 flat angles P-C4'-P energy: -126.758 tors. eta vs tors. theta energy: -241.060 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -2959.960906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2959.960906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2779.960906 (E_RNA) where: Base-Base interactions energy: -1937.082 where: short stacking energy: -804.912 Base-Backbone interact. energy: -1.516 local terms energy: -841.362804 where: bonds (distance) C4'-P energy: -155.309 bonds (distance) P-C4' energy: -153.482 flat angles C4'-P-C4' energy: -180.588 flat angles P-C4'-P energy: -127.163 tors. eta vs tors. theta energy: -224.821 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2767.711292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2767.711292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.911292 (E_RNA) where: Base-Base interactions energy: -1845.631 where: short stacking energy: -786.758 Base-Backbone interact. energy: -1.052 local terms energy: -739.227803 where: bonds (distance) C4'-P energy: -139.165 bonds (distance) P-C4' energy: -134.166 flat angles C4'-P-C4' energy: -166.284 flat angles P-C4'-P energy: -99.162 tors. eta vs tors. theta energy: -200.451 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2623.267416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.267416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.267416 (E_RNA) where: Base-Base interactions energy: -1712.432 where: short stacking energy: -739.853 Base-Backbone interact. energy: 3.682 local terms energy: -743.517063 where: bonds (distance) C4'-P energy: -145.968 bonds (distance) P-C4' energy: -148.855 flat angles C4'-P-C4' energy: -174.134 flat angles P-C4'-P energy: -100.292 tors. eta vs tors. theta energy: -174.267 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2369.807225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.807225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.207225 (E_RNA) where: Base-Base interactions energy: -1503.280 where: short stacking energy: -672.401 Base-Backbone interact. energy: 0.432 local terms energy: -683.359931 where: bonds (distance) C4'-P energy: -131.416 bonds (distance) P-C4' energy: -158.942 flat angles C4'-P-C4' energy: -148.575 flat angles P-C4'-P energy: -83.463 tors. eta vs tors. theta energy: -160.965 Dist. restrs. and SS energy: -183.600 (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: 474 Temperature: 1.250000 Total energy: -2092.044582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.044582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.044582 (E_RNA) where: Base-Base interactions energy: -1289.741 where: short stacking energy: -564.100 Base-Backbone interact. energy: 0.877 local terms energy: -623.180607 where: bonds (distance) C4'-P energy: -126.317 bonds (distance) P-C4' energy: -115.098 flat angles C4'-P-C4' energy: -146.492 flat angles P-C4'-P energy: -112.374 tors. eta vs tors. theta energy: -122.899 Dist. restrs. and SS energy: -180.000 (S_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: -1805.369844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.369844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.969844 (E_RNA) where: Base-Base interactions energy: -1058.072 where: short stacking energy: -457.821 Base-Backbone interact. energy: -0.950 local terms energy: -569.947734 where: bonds (distance) C4'-P energy: -123.123 bonds (distance) P-C4' energy: -150.202 flat angles C4'-P-C4' energy: -136.906 flat angles P-C4'-P energy: -90.536 tors. eta vs tors. theta energy: -69.181 Dist. restrs. and SS energy: -176.400 (S_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: 474 Temperature: 1.350000 Total energy: -1471.508761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.508761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1291.508761 (E_RNA) where: Base-Base interactions energy: -783.862 where: short stacking energy: -377.677 Base-Backbone interact. energy: -0.655 local terms energy: -506.991400 where: bonds (distance) C4'-P energy: -132.921 bonds (distance) P-C4' energy: -124.069 flat angles C4'-P-C4' energy: -122.050 flat angles P-C4'-P energy: -75.608 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -3330.440171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.240171 (E_RNA) where: Base-Base interactions energy: -2222.267 where: short stacking energy: -921.820 Base-Backbone interact. energy: -0.084 local terms energy: -920.888853 where: bonds (distance) C4'-P energy: -171.731 bonds (distance) P-C4' energy: -178.485 flat angles C4'-P-C4' energy: -185.435 flat angles P-C4'-P energy: -121.453 tors. eta vs tors. theta energy: -263.785 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. 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: -3166.469841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.469841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2990.069841 (E_RNA) where: Base-Base interactions energy: -2130.570 where: short stacking energy: -904.234 Base-Backbone interact. energy: -1.501 local terms energy: -857.998512 where: bonds (distance) C4'-P energy: -170.140 bonds (distance) P-C4' energy: -160.873 flat angles C4'-P-C4' energy: -178.967 flat angles P-C4'-P energy: -108.680 tors. eta vs tors. theta energy: -239.339 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -3049.135523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3049.135523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2876.335523 (E_RNA) where: Base-Base interactions energy: -2058.503 where: short stacking energy: -840.623 Base-Backbone interact. energy: 0.027 local terms energy: -817.859352 where: bonds (distance) C4'-P energy: -137.761 bonds (distance) P-C4' energy: -147.147 flat angles C4'-P-C4' energy: -166.735 flat angles P-C4'-P energy: -127.810 tors. eta vs tors. theta energy: -238.407 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2998.418444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2998.418444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2822.018444 (E_RNA) where: Base-Base interactions energy: -2011.447 where: short stacking energy: -863.796 Base-Backbone interact. energy: -0.781 local terms energy: -809.789770 where: bonds (distance) C4'-P energy: -139.370 bonds (distance) P-C4' energy: -156.123 flat angles C4'-P-C4' energy: -160.602 flat angles P-C4'-P energy: -109.349 tors. eta vs tors. theta energy: -244.346 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2768.909017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2768.909017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.309017 (E_RNA) where: Base-Base interactions energy: -1806.403 where: short stacking energy: -763.270 Base-Backbone interact. energy: -2.765 local terms energy: -776.140422 where: bonds (distance) C4'-P energy: -142.784 bonds (distance) P-C4' energy: -138.579 flat angles C4'-P-C4' energy: -175.103 flat angles P-C4'-P energy: -111.683 tors. eta vs tors. theta energy: -207.991 Dist. restrs. and SS energy: -183.600 (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: 475 Temperature: 1.150000 Total energy: -2644.919093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.919093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.319093 (E_RNA) where: Base-Base interactions energy: -1733.982 where: short stacking energy: -739.896 Base-Backbone interact. energy: 3.270 local terms energy: -739.607552 where: bonds (distance) C4'-P energy: -144.235 bonds (distance) P-C4' energy: -142.866 flat angles C4'-P-C4' energy: -161.094 flat angles P-C4'-P energy: -115.393 tors. eta vs tors. theta energy: -176.019 Dist. restrs. and SS energy: -174.600 (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: 475 Temperature: 1.200000 Total energy: -2282.251550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2282.251550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.651550 (E_RNA) where: Base-Base interactions energy: -1428.253 where: short stacking energy: -631.714 Base-Backbone interact. energy: 0.134 local terms energy: -670.532949 where: bonds (distance) C4'-P energy: -136.333 bonds (distance) P-C4' energy: -152.265 flat angles C4'-P-C4' energy: -144.904 flat angles P-C4'-P energy: -97.442 tors. eta vs tors. theta energy: -139.588 Dist. restrs. and SS energy: -183.600 (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: 475 Temperature: 1.250000 Total energy: -2195.740603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.740603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.740603 (E_RNA) where: Base-Base interactions energy: -1358.424 where: short stacking energy: -607.628 Base-Backbone interact. energy: -3.284 local terms energy: -654.032625 where: bonds (distance) C4'-P energy: -130.702 bonds (distance) P-C4' energy: -133.413 flat angles C4'-P-C4' energy: -140.028 flat angles P-C4'-P energy: -93.717 tors. eta vs tors. theta energy: -156.173 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1778.697787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.697787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.497787 (E_RNA) where: Base-Base interactions energy: -1035.949 where: short stacking energy: -471.521 Base-Backbone interact. energy: -0.997 local terms energy: -563.551855 where: bonds (distance) C4'-P energy: -137.769 bonds (distance) P-C4' energy: -144.092 flat angles C4'-P-C4' energy: -125.983 flat angles P-C4'-P energy: -81.110 tors. eta vs tors. theta energy: -74.598 Dist. restrs. and SS energy: -178.200 (S_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: 475 Temperature: 1.350000 Total energy: -1471.072479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.072479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.672479 (E_RNA) where: Base-Base interactions energy: -836.355 where: short stacking energy: -366.423 Base-Backbone interact. energy: 3.840 local terms energy: -462.157826 where: bonds (distance) C4'-P energy: -133.907 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -116.383 flat angles P-C4'-P energy: -65.590 tors. eta vs tors. theta energy: -31.213 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -3321.761357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3321.761357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3134.561357 (E_RNA) where: Base-Base interactions energy: -2226.553 where: short stacking energy: -959.804 Base-Backbone interact. energy: -5.795 local terms energy: -902.212889 where: bonds (distance) C4'-P energy: -154.780 bonds (distance) P-C4' energy: -170.198 flat angles C4'-P-C4' energy: -190.734 flat angles P-C4'-P energy: -114.028 tors. eta vs tors. theta energy: -272.473 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -3154.968146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.968146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2974.968146 (E_RNA) where: Base-Base interactions energy: -2079.528 where: short stacking energy: -840.890 Base-Backbone interact. energy: -1.111 local terms energy: -894.328993 where: bonds (distance) C4'-P energy: -160.289 bonds (distance) P-C4' energy: -168.550 flat angles C4'-P-C4' energy: -192.075 flat angles P-C4'-P energy: -138.944 tors. eta vs tors. theta energy: -234.469 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -3098.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2927.175348 (E_RNA) where: Base-Base interactions energy: -2057.568 where: short stacking energy: -864.674 Base-Backbone interact. energy: 0.708 local terms energy: -870.315350 where: bonds (distance) C4'-P energy: -161.427 bonds (distance) P-C4' energy: -151.168 flat angles C4'-P-C4' energy: -175.341 flat angles P-C4'-P energy: -131.435 tors. eta vs tors. theta energy: -250.945 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -2952.720590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2952.720590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.120590 (E_RNA) where: Base-Base interactions energy: -1951.319 where: short stacking energy: -800.294 Base-Backbone interact. energy: -6.416 local terms energy: -820.385930 where: bonds (distance) C4'-P energy: -156.093 bonds (distance) P-C4' energy: -158.583 flat angles C4'-P-C4' energy: -168.807 flat angles P-C4'-P energy: -110.739 tors. eta vs tors. theta energy: -226.163 Dist. restrs. and SS energy: -174.600 (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: 476 Temperature: 1.100000 Total energy: -2805.741327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.741327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.341327 (E_RNA) where: Base-Base interactions energy: -1829.398 where: short stacking energy: -801.960 Base-Backbone interact. energy: -0.155 local terms energy: -790.788051 where: bonds (distance) C4'-P energy: -142.219 bonds (distance) P-C4' energy: -148.127 flat angles C4'-P-C4' energy: -163.675 flat angles P-C4'-P energy: -116.537 tors. eta vs tors. theta energy: -220.230 Dist. restrs. and SS energy: -185.400 (S_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: 476 Temperature: 1.150000 Total energy: -2672.027553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.027553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.027553 (E_RNA) where: Base-Base interactions energy: -1749.418 where: short stacking energy: -746.821 Base-Backbone interact. energy: -5.399 local terms energy: -737.210667 where: bonds (distance) C4'-P energy: -121.225 bonds (distance) P-C4' energy: -143.253 flat angles C4'-P-C4' energy: -169.443 flat angles P-C4'-P energy: -108.204 tors. eta vs tors. theta energy: -195.086 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2323.303890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.303890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.903890 (E_RNA) where: Base-Base interactions energy: -1454.860 where: short stacking energy: -627.012 Base-Backbone interact. energy: -0.594 local terms energy: -691.450010 where: bonds (distance) C4'-P energy: -130.295 bonds (distance) P-C4' energy: -153.918 flat angles C4'-P-C4' energy: -166.005 flat angles P-C4'-P energy: -86.377 tors. eta vs tors. theta energy: -154.855 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2067.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.201638 (E_RNA) where: Base-Base interactions energy: -1255.615 where: short stacking energy: -564.178 Base-Backbone interact. energy: -3.797 local terms energy: -625.789332 where: bonds (distance) C4'-P energy: -125.669 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -150.278 flat angles P-C4'-P energy: -87.191 tors. eta vs tors. theta energy: -121.942 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1769.332054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.332054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.932054 (E_RNA) where: Base-Base interactions energy: -1013.513 where: short stacking energy: -489.989 Base-Backbone interact. energy: 1.188 local terms energy: -571.607305 where: bonds (distance) C4'-P energy: -125.783 bonds (distance) P-C4' energy: -133.443 flat angles C4'-P-C4' energy: -141.187 flat angles P-C4'-P energy: -83.383 tors. eta vs tors. theta energy: -87.812 Dist. restrs. and SS energy: -185.400 (S_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: 476 Temperature: 1.350000 Total energy: -1500.422134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.422134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.622134 (E_RNA) where: Base-Base interactions energy: -823.586 where: short stacking energy: -393.394 Base-Backbone interact. energy: 2.552 local terms energy: -497.587726 where: bonds (distance) C4'-P energy: -132.835 bonds (distance) P-C4' energy: -144.417 flat angles C4'-P-C4' energy: -110.778 flat angles P-C4'-P energy: -74.972 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -3330.703839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.703839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3145.303839 (E_RNA) where: Base-Base interactions energy: -2225.171 where: short stacking energy: -949.921 Base-Backbone interact. energy: -0.594 local terms energy: -919.539326 where: bonds (distance) C4'-P energy: -163.119 bonds (distance) P-C4' energy: -153.917 flat angles C4'-P-C4' energy: -200.842 flat angles P-C4'-P energy: -131.326 tors. eta vs tors. theta energy: -270.336 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -3166.176578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3166.176578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2993.376578 (E_RNA) where: Base-Base interactions energy: -2128.115 where: short stacking energy: -904.855 Base-Backbone interact. energy: -6.398 local terms energy: -858.862764 where: bonds (distance) C4'-P energy: -146.551 bonds (distance) P-C4' energy: -137.001 flat angles C4'-P-C4' energy: -185.436 flat angles P-C4'-P energy: -151.034 tors. eta vs tors. theta energy: -238.840 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -3085.656998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3085.656998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.656998 (E_RNA) where: Base-Base interactions energy: -2034.058 where: short stacking energy: -849.896 Base-Backbone interact. energy: -3.710 local terms energy: -876.888795 where: bonds (distance) C4'-P energy: -172.898 bonds (distance) P-C4' energy: -142.209 flat angles C4'-P-C4' energy: -198.897 flat angles P-C4'-P energy: -127.068 tors. eta vs tors. theta energy: -235.816 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2954.661533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2954.661533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.261533 (E_RNA) where: Base-Base interactions energy: -1965.400 where: short stacking energy: -812.115 Base-Backbone interact. energy: -1.126 local terms energy: -811.734818 where: bonds (distance) C4'-P energy: -149.889 bonds (distance) P-C4' energy: -162.497 flat angles C4'-P-C4' energy: -167.738 flat angles P-C4'-P energy: -112.958 tors. eta vs tors. theta energy: -218.652 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. 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: -2781.181379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2781.181379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.781379 (E_RNA) where: Base-Base interactions energy: -1826.814 where: short stacking energy: -779.982 Base-Backbone interact. energy: -2.893 local terms energy: -766.074651 where: bonds (distance) C4'-P energy: -124.805 bonds (distance) P-C4' energy: -145.988 flat angles C4'-P-C4' energy: -162.587 flat angles P-C4'-P energy: -115.996 tors. eta vs tors. theta energy: -216.699 Dist. restrs. and SS energy: -185.400 (S_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: 477 Temperature: 1.150000 Total energy: -2623.896906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.896906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.096906 (E_RNA) where: Base-Base interactions energy: -1724.812 where: short stacking energy: -736.280 Base-Backbone interact. energy: 0.562 local terms energy: -726.846352 where: bonds (distance) C4'-P energy: -134.627 bonds (distance) P-C4' energy: -134.824 flat angles C4'-P-C4' energy: -163.332 flat angles P-C4'-P energy: -113.273 tors. eta vs tors. theta energy: -180.791 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2347.914199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.914199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.314199 (E_RNA) where: Base-Base interactions energy: -1461.196 where: short stacking energy: -613.217 Base-Backbone interact. energy: -2.822 local terms energy: -700.295834 where: bonds (distance) C4'-P energy: -134.446 bonds (distance) P-C4' energy: -156.051 flat angles C4'-P-C4' energy: -160.979 flat angles P-C4'-P energy: -93.981 tors. eta vs tors. theta energy: -154.838 Dist. restrs. and SS energy: -183.600 (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: -2141.845800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.845800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.845800 (E_RNA) where: Base-Base interactions energy: -1335.916 where: short stacking energy: -581.221 Base-Backbone interact. energy: -3.517 local terms energy: -622.412247 where: bonds (distance) C4'-P energy: -153.673 bonds (distance) P-C4' energy: -127.145 flat angles C4'-P-C4' energy: -148.536 flat angles P-C4'-P energy: -73.765 tors. eta vs tors. theta energy: -119.294 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1747.353828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.353828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.153828 (E_RNA) where: Base-Base interactions energy: -1001.886 where: short stacking energy: -442.241 Base-Backbone interact. energy: 1.177 local terms energy: -568.445321 where: bonds (distance) C4'-P energy: -136.520 bonds (distance) P-C4' energy: -137.600 flat angles C4'-P-C4' energy: -135.819 flat angles P-C4'-P energy: -82.128 tors. eta vs tors. theta energy: -76.379 Dist. restrs. and SS energy: -178.200 (S_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: 477 Temperature: 1.350000 Total energy: -1528.887344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.887344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1343.487344 (E_RNA) where: Base-Base interactions energy: -863.381 where: short stacking energy: -404.176 Base-Backbone interact. energy: 7.643 local terms energy: -487.750135 where: bonds (distance) C4'-P energy: -113.886 bonds (distance) P-C4' energy: -128.173 flat angles C4'-P-C4' energy: -121.624 flat angles P-C4'-P energy: -76.491 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -3351.049818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.049818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3165.649818 (E_RNA) where: Base-Base interactions energy: -2203.017 where: short stacking energy: -939.015 Base-Backbone interact. energy: -1.205 local terms energy: -961.427242 where: bonds (distance) C4'-P energy: -168.577 bonds (distance) P-C4' energy: -182.873 flat angles C4'-P-C4' energy: -195.952 flat angles P-C4'-P energy: -132.790 tors. eta vs tors. theta energy: -281.236 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. 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: -3200.558182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3200.558182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3022.358182 (E_RNA) where: Base-Base interactions energy: -2147.781 where: short stacking energy: -877.536 Base-Backbone interact. energy: 5.728 local terms energy: -880.304624 where: bonds (distance) C4'-P energy: -152.477 bonds (distance) P-C4' energy: -168.913 flat angles C4'-P-C4' energy: -192.782 flat angles P-C4'-P energy: -127.659 tors. eta vs tors. theta energy: -238.473 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -3092.418317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.418317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2917.818317 (E_RNA) where: Base-Base interactions energy: -2041.286 where: short stacking energy: -847.293 Base-Backbone interact. energy: -1.628 local terms energy: -874.904596 where: bonds (distance) C4'-P energy: -156.237 bonds (distance) P-C4' energy: -161.790 flat angles C4'-P-C4' energy: -190.935 flat angles P-C4'-P energy: -132.002 tors. eta vs tors. theta energy: -233.941 Dist. restrs. and SS energy: -174.600 (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: 478 Temperature: 1.050000 Total energy: -2984.466382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2984.466382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2806.266382 (E_RNA) where: Base-Base interactions energy: -1991.570 where: short stacking energy: -832.571 Base-Backbone interact. energy: -4.120 local terms energy: -810.575807 where: bonds (distance) C4'-P energy: -136.594 bonds (distance) P-C4' energy: -140.775 flat angles C4'-P-C4' energy: -183.861 flat angles P-C4'-P energy: -122.109 tors. eta vs tors. theta energy: -227.237 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2792.032048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.032048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.832048 (E_RNA) where: Base-Base interactions energy: -1780.978 where: short stacking energy: -743.542 Base-Backbone interact. energy: -1.933 local terms energy: -821.920917 where: bonds (distance) C4'-P energy: -163.116 bonds (distance) P-C4' energy: -141.539 flat angles C4'-P-C4' energy: -183.293 flat angles P-C4'-P energy: -121.692 tors. eta vs tors. theta energy: -212.281 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2660.808907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.808907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.608907 (E_RNA) where: Base-Base interactions energy: -1721.615 where: short stacking energy: -739.760 Base-Backbone interact. energy: -3.824 local terms energy: -757.169373 where: bonds (distance) C4'-P energy: -159.399 bonds (distance) P-C4' energy: -143.636 flat angles C4'-P-C4' energy: -157.836 flat angles P-C4'-P energy: -105.253 tors. eta vs tors. theta energy: -191.046 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2363.029616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.029616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.429616 (E_RNA) where: Base-Base interactions energy: -1499.279 where: short stacking energy: -634.462 Base-Backbone interact. energy: 0.912 local terms energy: -681.062977 where: bonds (distance) C4'-P energy: -130.924 bonds (distance) P-C4' energy: -139.124 flat angles C4'-P-C4' energy: -149.667 flat angles P-C4'-P energy: -102.320 tors. eta vs tors. theta energy: -159.028 Dist. restrs. and SS energy: -183.600 (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: 478 Temperature: 1.250000 Total energy: -2140.738825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.738825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.138825 (E_RNA) where: Base-Base interactions energy: -1311.709 where: short stacking energy: -571.967 Base-Backbone interact. energy: -1.795 local terms energy: -643.634763 where: bonds (distance) C4'-P energy: -142.277 bonds (distance) P-C4' energy: -130.635 flat angles C4'-P-C4' energy: -141.549 flat angles P-C4'-P energy: -95.263 tors. eta vs tors. theta energy: -133.911 Dist. restrs. and SS energy: -183.600 (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: 478 Temperature: 1.300000 Total energy: -1743.643360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.643360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.443360 (E_RNA) where: Base-Base interactions energy: -1017.867 where: short stacking energy: -478.615 Base-Backbone interact. energy: -2.306 local terms energy: -545.270767 where: bonds (distance) C4'-P energy: -131.362 bonds (distance) P-C4' energy: -108.653 flat angles C4'-P-C4' energy: -129.870 flat angles P-C4'-P energy: -74.910 tors. eta vs tors. theta energy: -100.476 Dist. restrs. and SS energy: -178.200 (S_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: 478 Temperature: 1.350000 Total energy: -1619.162467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.162467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1435.562467 (E_RNA) where: Base-Base interactions energy: -883.605 where: short stacking energy: -405.216 Base-Backbone interact. energy: 0.455 local terms energy: -552.412277 where: bonds (distance) C4'-P energy: -128.032 bonds (distance) P-C4' energy: -135.335 flat angles C4'-P-C4' energy: -145.114 flat angles P-C4'-P energy: -87.834 tors. eta vs tors. theta energy: -56.098 Dist. restrs. and SS energy: -183.600 (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: 479 Temperature: 0.900000 Total energy: -3356.414433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3356.414433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.014433 (E_RNA) where: Base-Base interactions energy: -2217.249 where: short stacking energy: -960.714 Base-Backbone interact. energy: -5.519 local terms energy: -948.245913 where: bonds (distance) C4'-P energy: -166.602 bonds (distance) P-C4' energy: -176.171 flat angles C4'-P-C4' energy: -197.528 flat angles P-C4'-P energy: -129.149 tors. eta vs tors. theta energy: -278.796 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -3134.468460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.468460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.868460 (E_RNA) where: Base-Base interactions energy: -2067.409 where: short stacking energy: -867.665 Base-Backbone interact. energy: -7.228 local terms energy: -885.231304 where: bonds (distance) C4'-P energy: -162.859 bonds (distance) P-C4' energy: -159.892 flat angles C4'-P-C4' energy: -197.541 flat angles P-C4'-P energy: -126.831 tors. eta vs tors. theta energy: -238.108 Dist. restrs. and SS energy: -174.600 (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: 479 Temperature: 1.000000 Total energy: -3112.141408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.141408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2932.141408 (E_RNA) where: Base-Base interactions energy: -2133.300 where: short stacking energy: -855.230 Base-Backbone interact. energy: 3.125 local terms energy: -801.966328 where: bonds (distance) C4'-P energy: -121.630 bonds (distance) P-C4' energy: -141.649 flat angles C4'-P-C4' energy: -183.129 flat angles P-C4'-P energy: -121.268 tors. eta vs tors. theta energy: -234.291 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -2955.195124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2955.195124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2784.195124 (E_RNA) where: Base-Base interactions energy: -1958.537 where: short stacking energy: -809.514 Base-Backbone interact. energy: -4.756 local terms energy: -820.901802 where: bonds (distance) C4'-P energy: -131.775 bonds (distance) P-C4' energy: -168.649 flat angles C4'-P-C4' energy: -180.071 flat angles P-C4'-P energy: -119.816 tors. eta vs tors. theta energy: -220.591 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2811.204301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2811.204301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.804301 (E_RNA) where: Base-Base interactions energy: -1819.145 where: short stacking energy: -771.402 Base-Backbone interact. energy: -2.256 local terms energy: -804.403769 where: bonds (distance) C4'-P energy: -144.011 bonds (distance) P-C4' energy: -157.912 flat angles C4'-P-C4' energy: -174.837 flat angles P-C4'-P energy: -113.895 tors. eta vs tors. theta energy: -213.749 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2654.339839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.339839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.539839 (E_RNA) where: Base-Base interactions energy: -1731.960 where: short stacking energy: -742.179 Base-Backbone interact. energy: -4.279 local terms energy: -745.301379 where: bonds (distance) C4'-P energy: -112.474 bonds (distance) P-C4' energy: -149.506 flat angles C4'-P-C4' energy: -158.155 flat angles P-C4'-P energy: -116.374 tors. eta vs tors. theta energy: -208.792 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2417.607323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.607323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.207323 (E_RNA) where: Base-Base interactions energy: -1501.232 where: short stacking energy: -670.864 Base-Backbone interact. energy: -4.057 local terms energy: -726.918375 where: bonds (distance) C4'-P energy: -138.164 bonds (distance) P-C4' energy: -135.318 flat angles C4'-P-C4' energy: -168.416 flat angles P-C4'-P energy: -106.010 tors. eta vs tors. theta energy: -179.011 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2159.423695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.423695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.623695 (E_RNA) where: Base-Base interactions energy: -1349.854 where: short stacking energy: -601.924 Base-Backbone interact. energy: -1.358 local terms energy: -635.411487 where: bonds (distance) C4'-P energy: -123.226 bonds (distance) P-C4' energy: -154.431 flat angles C4'-P-C4' energy: -132.534 flat angles P-C4'-P energy: -88.543 tors. eta vs tors. theta energy: -136.677 Dist. restrs. and SS energy: -172.800 (S_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: -1838.605831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.605831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.405831 (E_RNA) where: Base-Base interactions energy: -1069.690 where: short stacking energy: -485.563 Base-Backbone interact. energy: 7.291 local terms energy: -598.006590 where: bonds (distance) C4'-P energy: -129.982 bonds (distance) P-C4' energy: -137.643 flat angles C4'-P-C4' energy: -132.512 flat angles P-C4'-P energy: -91.682 tors. eta vs tors. theta energy: -106.187 Dist. restrs. and SS energy: -178.200 (S_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: 479 Temperature: 1.350000 Total energy: -1656.440824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.440824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.440824 (E_RNA) where: Base-Base interactions energy: -930.736 where: short stacking energy: -429.435 Base-Backbone interact. energy: -0.085 local terms energy: -545.619803 where: bonds (distance) C4'-P energy: -135.373 bonds (distance) P-C4' energy: -129.217 flat angles C4'-P-C4' energy: -111.276 flat angles P-C4'-P energy: -84.656 tors. eta vs tors. theta energy: -85.098 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -3380.451894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3380.451894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3193.251894 (E_RNA) where: Base-Base interactions energy: -2245.570 where: short stacking energy: -933.471 Base-Backbone interact. energy: -6.916 local terms energy: -940.765340 where: bonds (distance) C4'-P energy: -155.661 bonds (distance) P-C4' energy: -175.667 flat angles C4'-P-C4' energy: -203.769 flat angles P-C4'-P energy: -130.554 tors. eta vs tors. theta energy: -275.115 Dist. restrs. and SS energy: -187.200 (S_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: 480 Temperature: 0.950000 Total energy: -3135.368512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3135.368512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2962.568512 (E_RNA) where: Base-Base interactions energy: -2100.956 where: short stacking energy: -874.035 Base-Backbone interact. energy: -7.204 local terms energy: -854.408266 where: bonds (distance) C4'-P energy: -152.496 bonds (distance) P-C4' energy: -158.736 flat angles C4'-P-C4' energy: -180.854 flat angles P-C4'-P energy: -117.747 tors. eta vs tors. theta energy: -244.575 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3110.086062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3110.086062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2931.886062 (E_RNA) where: Base-Base interactions energy: -2091.965 where: short stacking energy: -853.292 Base-Backbone interact. energy: 2.387 local terms energy: -842.307721 where: bonds (distance) C4'-P energy: -158.064 bonds (distance) P-C4' energy: -179.669 flat angles C4'-P-C4' energy: -181.060 flat angles P-C4'-P energy: -109.096 tors. eta vs tors. theta energy: -214.419 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2915.598855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2915.598855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.598855 (E_RNA) where: Base-Base interactions energy: -1908.727 where: short stacking energy: -807.049 Base-Backbone interact. energy: 4.468 local terms energy: -840.339779 where: bonds (distance) C4'-P energy: -163.079 bonds (distance) P-C4' energy: -141.960 flat angles C4'-P-C4' energy: -187.950 flat angles P-C4'-P energy: -121.317 tors. eta vs tors. theta energy: -226.034 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. 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: -2805.445171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2805.445171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2618.245171 (E_RNA) where: Base-Base interactions energy: -1821.233 where: short stacking energy: -787.313 Base-Backbone interact. energy: -3.933 local terms energy: -793.079675 where: bonds (distance) C4'-P energy: -135.020 bonds (distance) P-C4' energy: -152.038 flat angles C4'-P-C4' energy: -173.575 flat angles P-C4'-P energy: -109.437 tors. eta vs tors. theta energy: -223.009 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2626.768651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.768651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.168651 (E_RNA) where: Base-Base interactions energy: -1681.493 where: short stacking energy: -716.203 Base-Backbone interact. energy: -4.894 local terms energy: -765.781550 where: bonds (distance) C4'-P energy: -155.746 bonds (distance) P-C4' energy: -148.733 flat angles C4'-P-C4' energy: -168.804 flat angles P-C4'-P energy: -98.740 tors. eta vs tors. theta energy: -193.758 Dist. restrs. and SS energy: -174.600 (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: 480 Temperature: 1.200000 Total energy: -2381.321555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.321555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.121555 (E_RNA) where: Base-Base interactions energy: -1504.633 where: short stacking energy: -647.943 Base-Backbone interact. energy: -2.539 local terms energy: -686.949183 where: bonds (distance) C4'-P energy: -132.395 bonds (distance) P-C4' energy: -143.517 flat angles C4'-P-C4' energy: -152.447 flat angles P-C4'-P energy: -81.129 tors. eta vs tors. theta energy: -177.460 Dist. restrs. and SS energy: -187.200 (S_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: -2099.429861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.429861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.429861 (E_RNA) where: Base-Base interactions energy: -1287.704 where: short stacking energy: -551.784 Base-Backbone interact. energy: -1.660 local terms energy: -630.065993 where: bonds (distance) C4'-P energy: -138.219 bonds (distance) P-C4' energy: -142.080 flat angles C4'-P-C4' energy: -142.299 flat angles P-C4'-P energy: -92.737 tors. eta vs tors. theta energy: -114.732 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1851.643075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.643075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.243075 (E_RNA) where: Base-Base interactions energy: -1097.586 where: short stacking energy: -508.560 Base-Backbone interact. energy: -3.948 local terms energy: -564.708492 where: bonds (distance) C4'-P energy: -149.162 bonds (distance) P-C4' energy: -116.943 flat angles C4'-P-C4' energy: -131.634 flat angles P-C4'-P energy: -58.697 tors. eta vs tors. theta energy: -108.273 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1705.883739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.883739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.483739 (E_RNA) where: Base-Base interactions energy: -941.979 where: short stacking energy: -452.060 Base-Backbone interact. energy: -1.855 local terms energy: -576.650070 where: bonds (distance) C4'-P energy: -119.902 bonds (distance) P-C4' energy: -147.268 flat angles C4'-P-C4' energy: -137.938 flat angles P-C4'-P energy: -83.357 tors. eta vs tors. theta energy: -88.185 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -3358.334817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3358.334817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3171.134817 (E_RNA) where: Base-Base interactions energy: -2218.223 where: short stacking energy: -945.618 Base-Backbone interact. energy: -5.047 local terms energy: -947.864959 where: bonds (distance) C4'-P energy: -162.795 bonds (distance) P-C4' energy: -181.052 flat angles C4'-P-C4' energy: -194.726 flat angles P-C4'-P energy: -136.506 tors. eta vs tors. theta energy: -272.786 Dist. restrs. and SS energy: -187.200 (S_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: 481 Temperature: 0.950000 Total energy: -3112.805164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3112.805164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2940.005164 (E_RNA) where: Base-Base interactions energy: -2064.431 where: short stacking energy: -839.044 Base-Backbone interact. energy: -5.376 local terms energy: -870.198395 where: bonds (distance) C4'-P energy: -140.293 bonds (distance) P-C4' energy: -161.441 flat angles C4'-P-C4' energy: -188.567 flat angles P-C4'-P energy: -143.815 tors. eta vs tors. theta energy: -236.082 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. 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: -3089.990437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3089.990437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2913.590437 (E_RNA) where: Base-Base interactions energy: -2084.002 where: short stacking energy: -868.166 Base-Backbone interact. energy: -3.189 local terms energy: -826.399411 where: bonds (distance) C4'-P energy: -142.306 bonds (distance) P-C4' energy: -156.922 flat angles C4'-P-C4' energy: -174.638 flat angles P-C4'-P energy: -116.652 tors. eta vs tors. theta energy: -235.882 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2991.145597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2991.145597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2816.545597 (E_RNA) where: Base-Base interactions energy: -1996.654 where: short stacking energy: -814.407 Base-Backbone interact. energy: 0.606 local terms energy: -820.498147 where: bonds (distance) C4'-P energy: -145.492 bonds (distance) P-C4' energy: -142.285 flat angles C4'-P-C4' energy: -190.335 flat angles P-C4'-P energy: -116.210 tors. eta vs tors. theta energy: -226.177 Dist. restrs. and SS energy: -174.600 (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: 481 Temperature: 1.100000 Total energy: -2789.544868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2789.544868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.344868 (E_RNA) where: Base-Base interactions energy: -1825.828 where: short stacking energy: -754.588 Base-Backbone interact. energy: -1.191 local terms energy: -784.325899 where: bonds (distance) C4'-P energy: -145.772 bonds (distance) P-C4' energy: -146.885 flat angles C4'-P-C4' energy: -177.403 flat angles P-C4'-P energy: -104.219 tors. eta vs tors. theta energy: -210.048 Dist. restrs. and SS energy: -178.200 (S_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: 481 Temperature: 1.150000 Total energy: -2633.954851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.954851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.354851 (E_RNA) where: Base-Base interactions energy: -1691.073 where: short stacking energy: -727.609 Base-Backbone interact. energy: -3.369 local terms energy: -764.912763 where: bonds (distance) C4'-P energy: -146.631 bonds (distance) P-C4' energy: -161.576 flat angles C4'-P-C4' energy: -150.400 flat angles P-C4'-P energy: -114.222 tors. eta vs tors. theta energy: -192.085 Dist. restrs. and SS energy: -174.600 (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: 481 Temperature: 1.200000 Total energy: -2424.262888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.262888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.462888 (E_RNA) where: Base-Base interactions energy: -1554.881 where: short stacking energy: -661.441 Base-Backbone interact. energy: 2.072 local terms energy: -689.653682 where: bonds (distance) C4'-P energy: -146.362 bonds (distance) P-C4' energy: -132.519 flat angles C4'-P-C4' energy: -165.950 flat angles P-C4'-P energy: -98.980 tors. eta vs tors. theta energy: -145.843 Dist. restrs. and SS energy: -181.800 (S_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: 481 Temperature: 1.250000 Total energy: -2045.763504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.763504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.163504 (E_RNA) where: Base-Base interactions energy: -1279.643 where: short stacking energy: -556.236 Base-Backbone interact. energy: 0.399 local terms energy: -582.919687 where: bonds (distance) C4'-P energy: -134.236 bonds (distance) P-C4' energy: -130.026 flat angles C4'-P-C4' energy: -133.468 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -101.343 Dist. restrs. and SS energy: -183.600 (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: 481 Temperature: 1.300000 Total energy: -1887.208776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.208776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.608776 (E_RNA) where: Base-Base interactions energy: -1089.574 where: short stacking energy: -494.967 Base-Backbone interact. energy: 0.555 local terms energy: -614.589964 where: bonds (distance) C4'-P energy: -145.009 bonds (distance) P-C4' energy: -152.882 flat angles C4'-P-C4' energy: -144.694 flat angles P-C4'-P energy: -70.140 tors. eta vs tors. theta energy: -101.865 Dist. restrs. and SS energy: -183.600 (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: 481 Temperature: 1.350000 Total energy: -1625.698532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.698532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.098532 (E_RNA) where: Base-Base interactions energy: -914.559 where: short stacking energy: -414.545 Base-Backbone interact. energy: 2.626 local terms energy: -530.165241 where: bonds (distance) C4'-P energy: -123.582 bonds (distance) P-C4' energy: -138.185 flat angles C4'-P-C4' energy: -134.051 flat angles P-C4'-P energy: -59.518 tors. eta vs tors. theta energy: -74.829 Dist. restrs. and SS energy: -183.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -3372.382611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3372.382611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3186.982611 (E_RNA) where: Base-Base interactions energy: -2243.090 where: short stacking energy: -941.572 Base-Backbone interact. energy: -3.725 local terms energy: -940.167564 where: bonds (distance) C4'-P energy: -159.061 bonds (distance) P-C4' energy: -168.876 flat angles C4'-P-C4' energy: -196.929 flat angles P-C4'-P energy: -136.206 tors. eta vs tors. theta energy: -279.096 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -3095.042005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3095.042005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2924.042005 (E_RNA) where: Base-Base interactions energy: -2074.241 where: short stacking energy: -858.257 Base-Backbone interact. energy: -5.051 local terms energy: -844.750494 where: bonds (distance) C4'-P energy: -161.424 bonds (distance) P-C4' energy: -151.984 flat angles C4'-P-C4' energy: -182.401 flat angles P-C4'-P energy: -106.677 tors. eta vs tors. theta energy: -242.263 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -3098.183528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.183528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2918.183528 (E_RNA) where: Base-Base interactions energy: -2100.060 where: short stacking energy: -882.332 Base-Backbone interact. energy: -5.556 local terms energy: -812.567078 where: bonds (distance) C4'-P energy: -145.734 bonds (distance) P-C4' energy: -146.481 flat angles C4'-P-C4' energy: -167.850 flat angles P-C4'-P energy: -122.062 tors. eta vs tors. theta energy: -230.440 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2971.171709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2971.171709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2796.571709 (E_RNA) where: Base-Base interactions energy: -1962.120 where: short stacking energy: -838.536 Base-Backbone interact. energy: -0.080 local terms energy: -834.371980 where: bonds (distance) C4'-P energy: -129.435 bonds (distance) P-C4' energy: -154.069 flat angles C4'-P-C4' energy: -178.610 flat angles P-C4'-P energy: -120.750 tors. eta vs tors. theta energy: -251.508 Dist. restrs. and SS energy: -174.600 (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: 482 Temperature: 1.100000 Total energy: -2798.390690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.390690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.190690 (E_RNA) where: Base-Base interactions energy: -1847.608 where: short stacking energy: -797.075 Base-Backbone interact. energy: -0.813 local terms energy: -771.770287 where: bonds (distance) C4'-P energy: -139.515 bonds (distance) P-C4' energy: -137.702 flat angles C4'-P-C4' energy: -168.481 flat angles P-C4'-P energy: -103.823 tors. eta vs tors. theta energy: -222.250 Dist. restrs. and SS energy: -178.200 (S_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: -2636.568699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.568699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.368699 (E_RNA) where: Base-Base interactions energy: -1683.617 where: short stacking energy: -720.631 Base-Backbone interact. energy: -4.679 local terms energy: -770.073005 where: bonds (distance) C4'-P energy: -145.841 bonds (distance) P-C4' energy: -149.486 flat angles C4'-P-C4' energy: -166.803 flat angles P-C4'-P energy: -111.105 tors. eta vs tors. theta energy: -196.838 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2352.722395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.722395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.722395 (E_RNA) where: Base-Base interactions energy: -1511.871 where: short stacking energy: -653.374 Base-Backbone interact. energy: 1.809 local terms energy: -662.659963 where: bonds (distance) C4'-P energy: -119.447 bonds (distance) P-C4' energy: -140.253 flat angles C4'-P-C4' energy: -155.114 flat angles P-C4'-P energy: -91.482 tors. eta vs tors. theta energy: -156.363 Dist. restrs. and SS energy: -180.000 (S_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: 482 Temperature: 1.250000 Total energy: -2093.092222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.092222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.692222 (E_RNA) where: Base-Base interactions energy: -1301.636 where: short stacking energy: -577.765 Base-Backbone interact. energy: 0.202 local terms energy: -606.257604 where: bonds (distance) C4'-P energy: -110.140 bonds (distance) P-C4' energy: -138.534 flat angles C4'-P-C4' energy: -147.337 flat angles P-C4'-P energy: -89.091 tors. eta vs tors. theta energy: -121.155 Dist. restrs. and SS energy: -185.400 (S_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: -1834.338069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.338069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.338069 (E_RNA) where: Base-Base interactions energy: -1081.600 where: short stacking energy: -514.400 Base-Backbone interact. energy: -0.994 local terms energy: -580.744344 where: bonds (distance) C4'-P energy: -120.433 bonds (distance) P-C4' energy: -131.854 flat angles C4'-P-C4' energy: -130.267 flat angles P-C4'-P energy: -89.670 tors. eta vs tors. theta energy: -108.521 Dist. restrs. and SS energy: -171.000 (S_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: 482 Temperature: 1.350000 Total energy: -1637.273684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.273684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.873684 (E_RNA) where: Base-Base interactions energy: -923.342 where: short stacking energy: -422.377 Base-Backbone interact. energy: 0.681 local terms energy: -529.213373 where: bonds (distance) C4'-P energy: -123.960 bonds (distance) P-C4' energy: -143.545 flat angles C4'-P-C4' energy: -140.286 flat angles P-C4'-P energy: -61.532 tors. eta vs tors. theta energy: -59.891 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -3328.513645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3328.513645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.113645 (E_RNA) where: Base-Base interactions energy: -2210.099 where: short stacking energy: -936.547 Base-Backbone interact. energy: 2.309 local terms energy: -935.322724 where: bonds (distance) C4'-P energy: -160.873 bonds (distance) P-C4' energy: -164.006 flat angles C4'-P-C4' energy: -201.121 flat angles P-C4'-P energy: -136.656 tors. eta vs tors. theta energy: -272.667 Dist. restrs. and SS energy: -185.400 (S_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: 483 Temperature: 0.950000 Total energy: -3136.573826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3136.573826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2961.973826 (E_RNA) where: Base-Base interactions energy: -2106.181 where: short stacking energy: -841.333 Base-Backbone interact. energy: -0.538 local terms energy: -855.255383 where: bonds (distance) C4'-P energy: -159.465 bonds (distance) P-C4' energy: -157.939 flat angles C4'-P-C4' energy: -176.374 flat angles P-C4'-P energy: -120.071 tors. eta vs tors. theta energy: -241.406 Dist. restrs. and SS energy: -174.600 (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: 483 Temperature: 1.000000 Total energy: -3078.300719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.300719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.700719 (E_RNA) where: Base-Base interactions energy: -2070.502 where: short stacking energy: -859.498 Base-Backbone interact. energy: 0.634 local terms energy: -833.832733 where: bonds (distance) C4'-P energy: -138.492 bonds (distance) P-C4' energy: -145.243 flat angles C4'-P-C4' energy: -183.830 flat angles P-C4'-P energy: -119.805 tors. eta vs tors. theta energy: -246.462 Dist. restrs. and SS energy: -174.600 (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: 483 Temperature: 1.050000 Total energy: -2931.238280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.238280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.638280 (E_RNA) where: Base-Base interactions energy: -1943.068 where: short stacking energy: -815.596 Base-Backbone interact. energy: -2.960 local terms energy: -810.609581 where: bonds (distance) C4'-P energy: -136.375 bonds (distance) P-C4' energy: -175.085 flat angles C4'-P-C4' energy: -160.347 flat angles P-C4'-P energy: -104.987 tors. eta vs tors. theta energy: -233.816 Dist. restrs. and SS energy: -174.600 (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: 483 Temperature: 1.100000 Total energy: -2831.397734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2831.397734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.597734 (E_RNA) where: Base-Base interactions energy: -1849.851 where: short stacking energy: -790.155 Base-Backbone interact. energy: -5.437 local terms energy: -794.309501 where: bonds (distance) C4'-P energy: -136.124 bonds (distance) P-C4' energy: -160.092 flat angles C4'-P-C4' energy: -159.438 flat angles P-C4'-P energy: -124.828 tors. eta vs tors. theta energy: -213.827 Dist. restrs. and SS energy: -181.800 (S_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: -2652.207107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.207107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.007107 (E_RNA) where: Base-Base interactions energy: -1720.632 where: short stacking energy: -747.302 Base-Backbone interact. energy: -6.404 local terms energy: -746.970727 where: bonds (distance) C4'-P energy: -144.506 bonds (distance) P-C4' energy: -125.146 flat angles C4'-P-C4' energy: -171.520 flat angles P-C4'-P energy: -93.814 tors. eta vs tors. theta energy: -211.985 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2327.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.506341 (E_RNA) where: Base-Base interactions energy: -1485.383 where: short stacking energy: -621.323 Base-Backbone interact. energy: 0.264 local terms energy: -657.387592 where: bonds (distance) C4'-P energy: -134.602 bonds (distance) P-C4' energy: -151.406 flat angles C4'-P-C4' energy: -133.779 flat angles P-C4'-P energy: -94.050 tors. eta vs tors. theta energy: -143.551 Dist. restrs. and SS energy: -185.400 (S_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: 483 Temperature: 1.250000 Total energy: -2113.002841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.002841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.202841 (E_RNA) where: Base-Base interactions energy: -1306.233 where: short stacking energy: -572.243 Base-Backbone interact. energy: -1.792 local terms energy: -623.177639 where: bonds (distance) C4'-P energy: -134.489 bonds (distance) P-C4' energy: -132.597 flat angles C4'-P-C4' energy: -152.526 flat angles P-C4'-P energy: -82.044 tors. eta vs tors. theta energy: -121.522 Dist. restrs. and SS energy: -181.800 (S_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: -1796.649695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.649695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.249695 (E_RNA) where: Base-Base interactions energy: -1015.697 where: short stacking energy: -477.482 Base-Backbone interact. energy: 0.611 local terms energy: -596.164037 where: bonds (distance) C4'-P energy: -134.181 bonds (distance) P-C4' energy: -130.799 flat angles C4'-P-C4' energy: -142.314 flat angles P-C4'-P energy: -93.975 tors. eta vs tors. theta energy: -94.895 Dist. restrs. and SS energy: -185.400 (S_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: 483 Temperature: 1.350000 Total energy: -1654.096333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.096333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1475.896333 (E_RNA) where: Base-Base interactions energy: -883.641 where: short stacking energy: -395.317 Base-Backbone interact. energy: -0.647 local terms energy: -591.607446 where: bonds (distance) C4'-P energy: -155.186 bonds (distance) P-C4' energy: -139.915 flat angles C4'-P-C4' energy: -135.351 flat angles P-C4'-P energy: -84.332 tors. eta vs tors. theta energy: -76.824 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -3337.529634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3337.529634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3150.329634 (E_RNA) where: Base-Base interactions energy: -2230.288 where: short stacking energy: -956.167 Base-Backbone interact. energy: -4.205 local terms energy: -915.837375 where: bonds (distance) C4'-P energy: -152.213 bonds (distance) P-C4' energy: -170.479 flat angles C4'-P-C4' energy: -187.734 flat angles P-C4'-P energy: -125.418 tors. eta vs tors. theta energy: -279.992 Dist. restrs. and SS energy: -187.200 (S_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: 484 Temperature: 0.950000 Total energy: -3134.153328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3134.153328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2959.553328 (E_RNA) where: Base-Base interactions energy: -2098.986 where: short stacking energy: -844.153 Base-Backbone interact. energy: -2.770 local terms energy: -857.797647 where: bonds (distance) C4'-P energy: -165.178 bonds (distance) P-C4' energy: -149.040 flat angles C4'-P-C4' energy: -185.996 flat angles P-C4'-P energy: -124.247 tors. eta vs tors. theta energy: -233.337 Dist. restrs. and SS energy: -174.600 (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: 484 Temperature: 1.000000 Total energy: -3087.236639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3087.236639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2912.636639 (E_RNA) where: Base-Base interactions energy: -2068.723 where: short stacking energy: -865.792 Base-Backbone interact. energy: -2.013 local terms energy: -841.900822 where: bonds (distance) C4'-P energy: -159.599 bonds (distance) P-C4' energy: -172.717 flat angles C4'-P-C4' energy: -170.387 flat angles P-C4'-P energy: -110.472 tors. eta vs tors. theta energy: -228.726 Dist. restrs. and SS energy: -174.600 (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: 484 Temperature: 1.050000 Total energy: -2965.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2965.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.655864 (E_RNA) where: Base-Base interactions energy: -1949.619 where: short stacking energy: -801.910 Base-Backbone interact. energy: -3.471 local terms energy: -835.566161 where: bonds (distance) C4'-P energy: -159.610 bonds (distance) P-C4' energy: -144.342 flat angles C4'-P-C4' energy: -185.112 flat angles P-C4'-P energy: -113.810 tors. eta vs tors. theta energy: -232.692 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2843.191507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2843.191507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.591507 (E_RNA) where: Base-Base interactions energy: -1866.475 where: short stacking energy: -773.461 Base-Backbone interact. energy: 4.322 local terms energy: -797.438314 where: bonds (distance) C4'-P energy: -154.984 bonds (distance) P-C4' energy: -152.193 flat angles C4'-P-C4' energy: -174.502 flat angles P-C4'-P energy: -109.981 tors. eta vs tors. theta energy: -205.778 Dist. restrs. and SS energy: -183.600 (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: 484 Temperature: 1.150000 Total energy: -2719.461912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.461912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.261912 (E_RNA) where: Base-Base interactions energy: -1752.193 where: short stacking energy: -759.268 Base-Backbone interact. energy: 0.363 local terms energy: -789.431500 where: bonds (distance) C4'-P energy: -137.526 bonds (distance) P-C4' energy: -145.391 flat angles C4'-P-C4' energy: -181.508 flat angles P-C4'-P energy: -111.094 tors. eta vs tors. theta energy: -213.912 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2443.343193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.343193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.343193 (E_RNA) where: Base-Base interactions energy: -1585.086 where: short stacking energy: -675.249 Base-Backbone interact. energy: 0.007 local terms energy: -678.263401 where: bonds (distance) C4'-P energy: -148.273 bonds (distance) P-C4' energy: -134.968 flat angles C4'-P-C4' energy: -143.353 flat angles P-C4'-P energy: -91.914 tors. eta vs tors. theta energy: -159.755 Dist. restrs. and SS energy: -180.000 (S_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: 484 Temperature: 1.250000 Total energy: -2167.146836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.146836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.546836 (E_RNA) where: Base-Base interactions energy: -1352.229 where: short stacking energy: -588.575 Base-Backbone interact. energy: -1.654 local terms energy: -629.663751 where: bonds (distance) C4'-P energy: -135.926 bonds (distance) P-C4' energy: -129.276 flat angles C4'-P-C4' energy: -146.111 flat angles P-C4'-P energy: -88.345 tors. eta vs tors. theta energy: -130.006 Dist. restrs. and SS energy: -183.600 (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: 484 Temperature: 1.300000 Total energy: -1693.938676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.938676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.738676 (E_RNA) where: Base-Base interactions energy: -940.626 where: short stacking energy: -454.233 Base-Backbone interact. energy: 2.103 local terms energy: -568.215024 where: bonds (distance) C4'-P energy: -125.277 bonds (distance) P-C4' energy: -145.603 flat angles C4'-P-C4' energy: -142.192 flat angles P-C4'-P energy: -78.528 tors. eta vs tors. theta energy: -76.615 Dist. restrs. and SS energy: -187.200 (S_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: -1676.871958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.871958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.071958 (E_RNA) where: Base-Base interactions energy: -944.604 where: short stacking energy: -454.338 Base-Backbone interact. energy: -0.974 local terms energy: -558.493912 where: bonds (distance) C4'-P energy: -126.471 bonds (distance) P-C4' energy: -128.684 flat angles C4'-P-C4' energy: -143.271 flat angles P-C4'-P energy: -77.744 tors. eta vs tors. theta energy: -82.324 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -3351.978837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3351.978837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3168.378837 (E_RNA) where: Base-Base interactions energy: -2237.325 where: short stacking energy: -938.372 Base-Backbone interact. energy: -0.742 local terms energy: -930.311790 where: bonds (distance) C4'-P energy: -166.014 bonds (distance) P-C4' energy: -161.581 flat angles C4'-P-C4' energy: -199.601 flat angles P-C4'-P energy: -128.386 tors. eta vs tors. theta energy: -274.730 Dist. restrs. and SS energy: -183.600 (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: 485 Temperature: 0.950000 Total energy: -3113.132616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3113.132616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2942.132616 (E_RNA) where: Base-Base interactions energy: -2044.376 where: short stacking energy: -864.279 Base-Backbone interact. energy: -2.948 local terms energy: -894.808277 where: bonds (distance) C4'-P energy: -159.322 bonds (distance) P-C4' energy: -168.161 flat angles C4'-P-C4' energy: -201.439 flat angles P-C4'-P energy: -119.122 tors. eta vs tors. theta energy: -246.764 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -3079.173459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.173459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2902.773459 (E_RNA) where: Base-Base interactions energy: -2062.189 where: short stacking energy: -869.288 Base-Backbone interact. energy: 3.478 local terms energy: -844.062629 where: bonds (distance) C4'-P energy: -143.912 bonds (distance) P-C4' energy: -154.248 flat angles C4'-P-C4' energy: -184.707 flat angles P-C4'-P energy: -121.856 tors. eta vs tors. theta energy: -239.339 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2969.718147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2969.718147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2791.518147 (E_RNA) where: Base-Base interactions energy: -1974.374 where: short stacking energy: -819.519 Base-Backbone interact. energy: -4.939 local terms energy: -812.205167 where: bonds (distance) C4'-P energy: -146.115 bonds (distance) P-C4' energy: -139.902 flat angles C4'-P-C4' energy: -185.890 flat angles P-C4'-P energy: -108.065 tors. eta vs tors. theta energy: -232.233 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2814.330159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2814.330159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.730159 (E_RNA) where: Base-Base interactions energy: -1837.834 where: short stacking energy: -802.481 Base-Backbone interact. energy: -3.765 local terms energy: -789.130622 where: bonds (distance) C4'-P energy: -133.855 bonds (distance) P-C4' energy: -155.020 flat angles C4'-P-C4' energy: -181.450 flat angles P-C4'-P energy: -108.498 tors. eta vs tors. theta energy: -210.308 Dist. restrs. and SS energy: -183.600 (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: 485 Temperature: 1.150000 Total energy: -2683.461024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.461024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.061024 (E_RNA) where: Base-Base interactions energy: -1759.780 where: short stacking energy: -744.396 Base-Backbone interact. energy: -3.847 local terms energy: -743.434157 where: bonds (distance) C4'-P energy: -144.982 bonds (distance) P-C4' energy: -125.333 flat angles C4'-P-C4' energy: -172.613 flat angles P-C4'-P energy: -101.431 tors. eta vs tors. theta energy: -199.075 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2402.884590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.884590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.284590 (E_RNA) where: Base-Base interactions energy: -1513.725 where: short stacking energy: -674.563 Base-Backbone interact. energy: -0.993 local terms energy: -704.566093 where: bonds (distance) C4'-P energy: -127.831 bonds (distance) P-C4' energy: -144.990 flat angles C4'-P-C4' energy: -148.482 flat angles P-C4'-P energy: -120.053 tors. eta vs tors. theta energy: -163.209 Dist. restrs. and SS energy: -183.600 (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: 485 Temperature: 1.250000 Total energy: -2170.310315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.310315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.910315 (E_RNA) where: Base-Base interactions energy: -1348.668 where: short stacking energy: -586.398 Base-Backbone interact. energy: -2.415 local terms energy: -633.827843 where: bonds (distance) C4'-P energy: -131.978 bonds (distance) P-C4' energy: -143.549 flat angles C4'-P-C4' energy: -146.116 flat angles P-C4'-P energy: -92.137 tors. eta vs tors. theta energy: -120.048 Dist. restrs. and SS energy: -185.400 (S_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: 485 Temperature: 1.300000 Total energy: -1651.997504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.997504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.797504 (E_RNA) where: Base-Base interactions energy: -924.731 where: short stacking energy: -409.551 Base-Backbone interact. energy: 2.249 local terms energy: -542.314741 where: bonds (distance) C4'-P energy: -131.037 bonds (distance) P-C4' energy: -134.579 flat angles C4'-P-C4' energy: -126.739 flat angles P-C4'-P energy: -79.127 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: -187.200 (S_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: -1623.925935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.925935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1442.125935 (E_RNA) where: Base-Base interactions energy: -953.709 where: short stacking energy: -438.219 Base-Backbone interact. energy: -3.056 local terms energy: -485.360581 where: bonds (distance) C4'-P energy: -136.722 bonds (distance) P-C4' energy: -125.645 flat angles C4'-P-C4' energy: -117.836 flat angles P-C4'-P energy: -60.396 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -3348.027231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3348.027231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3162.627231 (E_RNA) where: Base-Base interactions energy: -2211.041 where: short stacking energy: -957.125 Base-Backbone interact. energy: -1.633 local terms energy: -949.953531 where: bonds (distance) C4'-P energy: -160.751 bonds (distance) P-C4' energy: -167.324 flat angles C4'-P-C4' energy: -202.321 flat angles P-C4'-P energy: -135.806 tors. eta vs tors. theta energy: -283.751 Dist. restrs. and SS energy: -185.400 (S_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: 486 Temperature: 0.950000 Total energy: -3147.479216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.479216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2978.279216 (E_RNA) where: Base-Base interactions energy: -2104.607 where: short stacking energy: -886.708 Base-Backbone interact. energy: -3.146 local terms energy: -870.525985 where: bonds (distance) C4'-P energy: -150.699 bonds (distance) P-C4' energy: -180.532 flat angles C4'-P-C4' energy: -173.075 flat angles P-C4'-P energy: -125.275 tors. eta vs tors. theta energy: -240.945 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -3079.061902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3079.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2897.261902 (E_RNA) where: Base-Base interactions energy: -2060.933 where: short stacking energy: -848.245 Base-Backbone interact. energy: -0.491 local terms energy: -835.837797 where: bonds (distance) C4'-P energy: -156.244 bonds (distance) P-C4' energy: -146.767 flat angles C4'-P-C4' energy: -193.164 flat angles P-C4'-P energy: -118.417 tors. eta vs tors. theta energy: -221.246 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2987.809787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.809787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.209787 (E_RNA) where: Base-Base interactions energy: -1980.128 where: short stacking energy: -822.066 Base-Backbone interact. energy: -1.510 local terms energy: -831.571828 where: bonds (distance) C4'-P energy: -170.519 bonds (distance) P-C4' energy: -144.827 flat angles C4'-P-C4' energy: -172.661 flat angles P-C4'-P energy: -113.167 tors. eta vs tors. theta energy: -230.397 Dist. restrs. and SS energy: -174.600 (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: 486 Temperature: 1.100000 Total energy: -2802.522607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2802.522607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.322607 (E_RNA) where: Base-Base interactions energy: -1838.413 where: short stacking energy: -758.401 Base-Backbone interact. energy: -1.274 local terms energy: -784.635968 where: bonds (distance) C4'-P energy: -141.420 bonds (distance) P-C4' energy: -150.547 flat angles C4'-P-C4' energy: -165.665 flat angles P-C4'-P energy: -118.632 tors. eta vs tors. theta energy: -208.372 Dist. restrs. and SS energy: -178.200 (S_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: 486 Temperature: 1.150000 Total energy: -2668.179293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.179293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.179293 (E_RNA) where: Base-Base interactions energy: -1754.135 where: short stacking energy: -750.208 Base-Backbone interact. energy: 4.483 local terms energy: -747.527451 where: bonds (distance) C4'-P energy: -134.489 bonds (distance) P-C4' energy: -140.268 flat angles C4'-P-C4' energy: -158.876 flat angles P-C4'-P energy: -104.529 tors. eta vs tors. theta energy: -209.365 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2449.447875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.447875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.847875 (E_RNA) where: Base-Base interactions energy: -1564.068 where: short stacking energy: -662.190 Base-Backbone interact. energy: -1.640 local terms energy: -700.139502 where: bonds (distance) C4'-P energy: -133.658 bonds (distance) P-C4' energy: -143.213 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -118.904 tors. eta vs tors. theta energy: -162.659 Dist. restrs. and SS energy: -183.600 (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: 486 Temperature: 1.250000 Total energy: -2188.952115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.952115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.152115 (E_RNA) where: Base-Base interactions energy: -1371.363 where: short stacking energy: -584.330 Base-Backbone interact. energy: 4.142 local terms energy: -639.930882 where: bonds (distance) C4'-P energy: -134.474 bonds (distance) P-C4' energy: -131.743 flat angles C4'-P-C4' energy: -145.159 flat angles P-C4'-P energy: -98.947 tors. eta vs tors. theta energy: -129.608 Dist. restrs. and SS energy: -181.800 (S_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: 486 Temperature: 1.300000 Total energy: -1710.163344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.163344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.563344 (E_RNA) where: Base-Base interactions energy: -1006.959 where: short stacking energy: -444.857 Base-Backbone interact. energy: -0.167 local terms energy: -519.436860 where: bonds (distance) C4'-P energy: -137.121 bonds (distance) P-C4' energy: -111.504 flat angles C4'-P-C4' energy: -118.721 flat angles P-C4'-P energy: -67.148 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: -183.600 (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: 486 Temperature: 1.350000 Total energy: -1679.366672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.366672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.766672 (E_RNA) where: Base-Base interactions energy: -970.997 where: short stacking energy: -433.230 Base-Backbone interact. energy: 4.556 local terms energy: -538.326382 where: bonds (distance) C4'-P energy: -141.906 bonds (distance) P-C4' energy: -119.783 flat angles C4'-P-C4' energy: -130.031 flat angles P-C4'-P energy: -77.987 tors. eta vs tors. theta energy: -68.619 Dist. restrs. and SS energy: -174.600 (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: 487 Temperature: 0.900000 Total energy: -3303.091839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3303.091839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3119.491839 (E_RNA) where: Base-Base interactions energy: -2202.227 where: short stacking energy: -927.140 Base-Backbone interact. energy: -0.653 local terms energy: -916.612054 where: bonds (distance) C4'-P energy: -156.829 bonds (distance) P-C4' energy: -170.394 flat angles C4'-P-C4' energy: -191.747 flat angles P-C4'-P energy: -126.113 tors. eta vs tors. theta energy: -271.529 Dist. restrs. and SS energy: -183.600 (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: 487 Temperature: 0.950000 Total energy: -3111.231752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3111.231752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2943.831752 (E_RNA) where: Base-Base interactions energy: -2069.164 where: short stacking energy: -859.317 Base-Backbone interact. energy: -0.936 local terms energy: -873.731876 where: bonds (distance) C4'-P energy: -162.830 bonds (distance) P-C4' energy: -155.238 flat angles C4'-P-C4' energy: -188.831 flat angles P-C4'-P energy: -126.162 tors. eta vs tors. theta energy: -240.671 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -3081.786241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.786241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2903.586241 (E_RNA) where: Base-Base interactions energy: -2050.771 where: short stacking energy: -841.634 Base-Backbone interact. energy: -5.584 local terms energy: -847.231519 where: bonds (distance) C4'-P energy: -137.881 bonds (distance) P-C4' energy: -156.188 flat angles C4'-P-C4' energy: -192.410 flat angles P-C4'-P energy: -124.286 tors. eta vs tors. theta energy: -236.468 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2992.028500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.028500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2815.628500 (E_RNA) where: Base-Base interactions energy: -1983.243 where: short stacking energy: -820.138 Base-Backbone interact. energy: -7.322 local terms energy: -825.063905 where: bonds (distance) C4'-P energy: -158.947 bonds (distance) P-C4' energy: -148.111 flat angles C4'-P-C4' energy: -167.228 flat angles P-C4'-P energy: -115.481 tors. eta vs tors. theta energy: -235.298 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2798.385713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2798.385713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.785713 (E_RNA) where: Base-Base interactions energy: -1848.250 where: short stacking energy: -790.138 Base-Backbone interact. energy: -1.174 local terms energy: -765.361198 where: bonds (distance) C4'-P energy: -130.465 bonds (distance) P-C4' energy: -159.818 flat angles C4'-P-C4' energy: -161.504 flat angles P-C4'-P energy: -95.246 tors. eta vs tors. theta energy: -218.328 Dist. restrs. and SS energy: -183.600 (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: 487 Temperature: 1.150000 Total energy: -2722.041520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.041520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.641520 (E_RNA) where: Base-Base interactions energy: -1740.927 where: short stacking energy: -741.636 Base-Backbone interact. energy: 2.187 local terms energy: -806.901360 where: bonds (distance) C4'-P energy: -146.371 bonds (distance) P-C4' energy: -159.312 flat angles C4'-P-C4' energy: -164.674 flat angles P-C4'-P energy: -125.378 tors. eta vs tors. theta energy: -211.166 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2412.048144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.048144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.848144 (E_RNA) where: Base-Base interactions energy: -1514.844 where: short stacking energy: -677.764 Base-Backbone interact. energy: -2.015 local terms energy: -716.989444 where: bonds (distance) C4'-P energy: -146.236 bonds (distance) P-C4' energy: -152.253 flat angles C4'-P-C4' energy: -149.211 flat angles P-C4'-P energy: -102.916 tors. eta vs tors. theta energy: -166.374 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2194.352224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.352224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.752224 (E_RNA) where: Base-Base interactions energy: -1398.461 where: short stacking energy: -573.256 Base-Backbone interact. energy: -1.918 local terms energy: -610.373105 where: bonds (distance) C4'-P energy: -134.268 bonds (distance) P-C4' energy: -131.477 flat angles C4'-P-C4' energy: -148.293 flat angles P-C4'-P energy: -78.683 tors. eta vs tors. theta energy: -117.652 Dist. restrs. and SS energy: -183.600 (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: 487 Temperature: 1.300000 Total energy: -1767.857149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.857149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.657149 (E_RNA) where: Base-Base interactions energy: -1025.992 where: short stacking energy: -451.573 Base-Backbone interact. energy: 1.392 local terms energy: -565.057344 where: bonds (distance) C4'-P energy: -123.168 bonds (distance) P-C4' energy: -135.495 flat angles C4'-P-C4' energy: -132.712 flat angles P-C4'-P energy: -104.595 tors. eta vs tors. theta energy: -69.087 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1638.171902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.171902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.371902 (E_RNA) where: Base-Base interactions energy: -951.847 where: short stacking energy: -418.308 Base-Backbone interact. energy: -2.886 local terms energy: -501.638244 where: bonds (distance) C4'-P energy: -122.447 bonds (distance) P-C4' energy: -134.199 flat angles C4'-P-C4' energy: -125.776 flat angles P-C4'-P energy: -62.003 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -3336.742885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3336.742885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3151.342885 (E_RNA) where: Base-Base interactions energy: -2236.669 where: short stacking energy: -965.407 Base-Backbone interact. energy: -5.292 local terms energy: -909.381872 where: bonds (distance) C4'-P energy: -165.972 bonds (distance) P-C4' energy: -148.235 flat angles C4'-P-C4' energy: -201.377 flat angles P-C4'-P energy: -127.283 tors. eta vs tors. theta energy: -266.514 Dist. restrs. and SS energy: -185.400 (S_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: 488 Temperature: 0.950000 Total energy: -3106.199394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3106.199394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2933.399394 (E_RNA) where: Base-Base interactions energy: -2050.485 where: short stacking energy: -865.088 Base-Backbone interact. energy: -3.327 local terms energy: -879.587543 where: bonds (distance) C4'-P energy: -155.693 bonds (distance) P-C4' energy: -143.088 flat angles C4'-P-C4' energy: -192.959 flat angles P-C4'-P energy: -137.996 tors. eta vs tors. theta energy: -249.851 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -3118.779639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3118.779639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2938.779639 (E_RNA) where: Base-Base interactions energy: -2065.775 where: short stacking energy: -877.626 Base-Backbone interact. energy: -5.505 local terms energy: -867.499720 where: bonds (distance) C4'-P energy: -143.765 bonds (distance) P-C4' energy: -164.560 flat angles C4'-P-C4' energy: -186.468 flat angles P-C4'-P energy: -123.689 tors. eta vs tors. theta energy: -249.017 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -3004.180253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3004.180253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2831.380253 (E_RNA) where: Base-Base interactions energy: -1991.693 where: short stacking energy: -840.316 Base-Backbone interact. energy: -1.112 local terms energy: -838.574622 where: bonds (distance) C4'-P energy: -141.795 bonds (distance) P-C4' energy: -156.680 flat angles C4'-P-C4' energy: -193.578 flat angles P-C4'-P energy: -114.770 tors. eta vs tors. theta energy: -231.752 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2806.596135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2806.596135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.396135 (E_RNA) where: Base-Base interactions energy: -1827.213 where: short stacking energy: -786.175 Base-Backbone interact. energy: -5.043 local terms energy: -787.140186 where: bonds (distance) C4'-P energy: -140.773 bonds (distance) P-C4' energy: -159.290 flat angles C4'-P-C4' energy: -162.575 flat angles P-C4'-P energy: -113.879 tors. eta vs tors. theta energy: -210.623 Dist. restrs. and SS energy: -187.200 (S_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: 488 Temperature: 1.150000 Total energy: -2656.325787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2656.325787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.725787 (E_RNA) where: Base-Base interactions energy: -1745.883 where: short stacking energy: -741.486 Base-Backbone interact. energy: 0.211 local terms energy: -736.054200 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -137.591 flat angles C4'-P-C4' energy: -159.098 flat angles P-C4'-P energy: -104.687 tors. eta vs tors. theta energy: -193.701 Dist. restrs. and SS energy: -174.600 (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: 488 Temperature: 1.200000 Total energy: -2316.987970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.987970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.787970 (E_RNA) where: Base-Base interactions energy: -1449.007 where: short stacking energy: -653.617 Base-Backbone interact. energy: -0.897 local terms energy: -679.883811 where: bonds (distance) C4'-P energy: -116.182 bonds (distance) P-C4' energy: -144.314 flat angles C4'-P-C4' energy: -159.681 flat angles P-C4'-P energy: -95.588 tors. eta vs tors. theta energy: -164.120 Dist. restrs. and SS energy: -187.200 (S_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: 488 Temperature: 1.250000 Total energy: -2290.273445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.273445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.873445 (E_RNA) where: Base-Base interactions energy: -1466.423 where: short stacking energy: -611.564 Base-Backbone interact. energy: 0.830 local terms energy: -639.280623 where: bonds (distance) C4'-P energy: -122.398 bonds (distance) P-C4' energy: -139.501 flat angles C4'-P-C4' energy: -138.214 flat angles P-C4'-P energy: -103.736 tors. eta vs tors. theta energy: -135.431 Dist. restrs. and SS energy: -185.400 (S_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: 488 Temperature: 1.300000 Total energy: -1758.264291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.264291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.864291 (E_RNA) where: Base-Base interactions energy: -1010.255 where: short stacking energy: -438.029 Base-Backbone interact. energy: -1.446 local terms energy: -561.163817 where: bonds (distance) C4'-P energy: -119.111 bonds (distance) P-C4' energy: -154.730 flat angles C4'-P-C4' energy: -130.520 flat angles P-C4'-P energy: -98.689 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1678.748225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.748225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.548225 (E_RNA) where: Base-Base interactions energy: -1001.897 where: short stacking energy: -457.080 Base-Backbone interact. energy: 2.364 local terms energy: -501.015042 where: bonds (distance) C4'-P energy: -129.664 bonds (distance) P-C4' energy: -106.031 flat angles C4'-P-C4' energy: -122.761 flat angles P-C4'-P energy: -69.180 tors. eta vs tors. theta energy: -73.379 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -3318.133153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3318.133153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3132.733153 (E_RNA) where: Base-Base interactions energy: -2213.052 where: short stacking energy: -913.348 Base-Backbone interact. energy: 3.478 local terms energy: -923.158403 where: bonds (distance) C4'-P energy: -162.660 bonds (distance) P-C4' energy: -167.636 flat angles C4'-P-C4' energy: -199.407 flat angles P-C4'-P energy: -128.839 tors. eta vs tors. theta energy: -264.616 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -3186.189560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3186.189560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3006.189560 (E_RNA) where: Base-Base interactions energy: -2122.220 where: short stacking energy: -905.903 Base-Backbone interact. energy: -3.132 local terms energy: -880.837355 where: bonds (distance) C4'-P energy: -158.997 bonds (distance) P-C4' energy: -163.302 flat angles C4'-P-C4' energy: -185.945 flat angles P-C4'-P energy: -121.850 tors. eta vs tors. theta energy: -250.743 Dist. restrs. and SS energy: -180.000 (S_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: 489 Temperature: 1.000000 Total energy: -3056.607749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3056.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.807749 (E_RNA) where: Base-Base interactions energy: -2021.676 where: short stacking energy: -855.706 Base-Backbone interact. energy: -2.120 local terms energy: -860.011803 where: bonds (distance) C4'-P energy: -156.844 bonds (distance) P-C4' energy: -159.430 flat angles C4'-P-C4' energy: -182.486 flat angles P-C4'-P energy: -105.507 tors. eta vs tors. theta energy: -255.745 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2973.581048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.581048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2800.781048 (E_RNA) where: Base-Base interactions energy: -1989.489 where: short stacking energy: -832.887 Base-Backbone interact. energy: 3.773 local terms energy: -815.065163 where: bonds (distance) C4'-P energy: -151.385 bonds (distance) P-C4' energy: -147.528 flat angles C4'-P-C4' energy: -178.059 flat angles P-C4'-P energy: -113.903 tors. eta vs tors. theta energy: -224.190 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2808.410964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2808.410964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.810964 (E_RNA) where: Base-Base interactions energy: -1819.300 where: short stacking energy: -772.080 Base-Backbone interact. energy: -0.795 local terms energy: -804.716126 where: bonds (distance) C4'-P energy: -145.566 bonds (distance) P-C4' energy: -154.376 flat angles C4'-P-C4' energy: -187.523 flat angles P-C4'-P energy: -109.680 tors. eta vs tors. theta energy: -207.572 Dist. restrs. and SS energy: -183.600 (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: 489 Temperature: 1.150000 Total energy: -2622.569736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.569736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.169736 (E_RNA) where: Base-Base interactions energy: -1694.415 where: short stacking energy: -713.045 Base-Backbone interact. energy: 4.165 local terms energy: -755.919420 where: bonds (distance) C4'-P energy: -143.528 bonds (distance) P-C4' energy: -152.043 flat angles C4'-P-C4' energy: -160.091 flat angles P-C4'-P energy: -114.290 tors. eta vs tors. theta energy: -185.967 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2391.775168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.775168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.375168 (E_RNA) where: Base-Base interactions energy: -1509.325 where: short stacking energy: -671.464 Base-Backbone interact. energy: -3.889 local terms energy: -702.161214 where: bonds (distance) C4'-P energy: -149.524 bonds (distance) P-C4' energy: -135.561 flat angles C4'-P-C4' energy: -146.101 flat angles P-C4'-P energy: -103.759 tors. eta vs tors. theta energy: -167.216 Dist. restrs. and SS energy: -176.400 (S_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: 489 Temperature: 1.250000 Total energy: -2342.509853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.509853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.709853 (E_RNA) where: Base-Base interactions energy: -1485.227 where: short stacking energy: -646.519 Base-Backbone interact. energy: -1.183 local terms energy: -674.300518 where: bonds (distance) C4'-P energy: -131.601 bonds (distance) P-C4' energy: -136.093 flat angles C4'-P-C4' energy: -162.918 flat angles P-C4'-P energy: -91.064 tors. eta vs tors. theta energy: -152.625 Dist. restrs. and SS energy: -181.800 (S_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: 489 Temperature: 1.300000 Total energy: -1785.586650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.586650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.786650 (E_RNA) where: Base-Base interactions energy: -1037.528 where: short stacking energy: -494.649 Base-Backbone interact. energy: 2.106 local terms energy: -568.364275 where: bonds (distance) C4'-P energy: -125.682 bonds (distance) P-C4' energy: -142.767 flat angles C4'-P-C4' energy: -136.237 flat angles P-C4'-P energy: -76.719 tors. eta vs tors. theta energy: -86.959 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1683.223799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.223799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1499.623799 (E_RNA) where: Base-Base interactions energy: -1006.144 where: short stacking energy: -443.822 Base-Backbone interact. energy: 3.103 local terms energy: -496.582994 where: bonds (distance) C4'-P energy: -111.819 bonds (distance) P-C4' energy: -105.936 flat angles C4'-P-C4' energy: -138.470 flat angles P-C4'-P energy: -83.298 tors. eta vs tors. theta energy: -57.060 Dist. restrs. and SS energy: -183.600 (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: 490 Temperature: 0.900000 Total energy: -3347.346395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.346395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3163.746395 (E_RNA) where: Base-Base interactions energy: -2223.594 where: short stacking energy: -939.734 Base-Backbone interact. energy: -2.050 local terms energy: -938.102697 where: bonds (distance) C4'-P energy: -178.688 bonds (distance) P-C4' energy: -160.257 flat angles C4'-P-C4' energy: -196.820 flat angles P-C4'-P energy: -133.605 tors. eta vs tors. theta energy: -268.734 Dist. restrs. and SS energy: -183.600 (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: 490 Temperature: 0.950000 Total energy: -3217.523015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3217.523015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3035.723015 (E_RNA) where: Base-Base interactions energy: -2148.144 where: short stacking energy: -900.536 Base-Backbone interact. energy: -1.006 local terms energy: -886.572695 where: bonds (distance) C4'-P energy: -165.260 bonds (distance) P-C4' energy: -152.357 flat angles C4'-P-C4' energy: -177.454 flat angles P-C4'-P energy: -132.171 tors. eta vs tors. theta energy: -259.331 Dist. restrs. and SS energy: -181.800 (S_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: 490 Temperature: 1.000000 Total energy: -3062.184490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3062.184490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.384490 (E_RNA) where: Base-Base interactions energy: -2028.119 where: short stacking energy: -853.561 Base-Backbone interact. energy: -3.788 local terms energy: -857.477312 where: bonds (distance) C4'-P energy: -145.180 bonds (distance) P-C4' energy: -163.825 flat angles C4'-P-C4' energy: -180.093 flat angles P-C4'-P energy: -129.160 tors. eta vs tors. theta energy: -239.219 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2992.029345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2992.029345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2813.829345 (E_RNA) where: Base-Base interactions energy: -1977.546 where: short stacking energy: -824.155 Base-Backbone interact. energy: -0.856 local terms energy: -835.427354 where: bonds (distance) C4'-P energy: -154.250 bonds (distance) P-C4' energy: -162.336 flat angles C4'-P-C4' energy: -175.212 flat angles P-C4'-P energy: -115.442 tors. eta vs tors. theta energy: -228.187 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2763.999059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2763.999059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.599059 (E_RNA) where: Base-Base interactions energy: -1786.664 where: short stacking energy: -765.016 Base-Backbone interact. energy: -0.876 local terms energy: -791.059059 where: bonds (distance) C4'-P energy: -142.404 bonds (distance) P-C4' energy: -146.009 flat angles C4'-P-C4' energy: -180.703 flat angles P-C4'-P energy: -110.208 tors. eta vs tors. theta energy: -211.736 Dist. restrs. and SS energy: -185.400 (S_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: 490 Temperature: 1.150000 Total energy: -2662.574486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.574486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.174486 (E_RNA) where: Base-Base interactions energy: -1730.748 where: short stacking energy: -720.022 Base-Backbone interact. energy: -2.884 local terms energy: -752.542404 where: bonds (distance) C4'-P energy: -126.855 bonds (distance) P-C4' energy: -148.475 flat angles C4'-P-C4' energy: -170.322 flat angles P-C4'-P energy: -105.247 tors. eta vs tors. theta energy: -201.644 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2413.360636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.360636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.760636 (E_RNA) where: Base-Base interactions energy: -1509.675 where: short stacking energy: -676.549 Base-Backbone interact. energy: 1.575 local terms energy: -721.660176 where: bonds (distance) C4'-P energy: -133.950 bonds (distance) P-C4' energy: -128.403 flat angles C4'-P-C4' energy: -164.338 flat angles P-C4'-P energy: -113.031 tors. eta vs tors. theta energy: -181.938 Dist. restrs. and SS energy: -183.600 (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: 490 Temperature: 1.250000 Total energy: -2297.551911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.551911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.551911 (E_RNA) where: Base-Base interactions energy: -1418.689 where: short stacking energy: -595.306 Base-Backbone interact. energy: -1.754 local terms energy: -697.108919 where: bonds (distance) C4'-P energy: -133.223 bonds (distance) P-C4' energy: -161.563 flat angles C4'-P-C4' energy: -153.291 flat angles P-C4'-P energy: -115.155 tors. eta vs tors. theta energy: -133.877 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -1717.719958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.719958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.119958 (E_RNA) where: Base-Base interactions energy: -997.572 where: short stacking energy: -463.837 Base-Backbone interact. energy: -4.896 local terms energy: -531.652456 where: bonds (distance) C4'-P energy: -96.226 bonds (distance) P-C4' energy: -155.926 flat angles C4'-P-C4' energy: -121.294 flat angles P-C4'-P energy: -82.008 tors. eta vs tors. theta energy: -76.199 Dist. restrs. and SS energy: -183.600 (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: 490 Temperature: 1.350000 Total energy: -1699.203991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.203991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.803991 (E_RNA) where: Base-Base interactions energy: -975.120 where: short stacking energy: -445.696 Base-Backbone interact. energy: -3.054 local terms energy: -544.629435 where: bonds (distance) C4'-P energy: -108.559 bonds (distance) P-C4' energy: -128.676 flat angles C4'-P-C4' energy: -128.467 flat angles P-C4'-P energy: -84.286 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -3343.825325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3343.825325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3156.625325 (E_RNA) where: Base-Base interactions energy: -2212.875 where: short stacking energy: -937.168 Base-Backbone interact. energy: -4.093 local terms energy: -939.657677 where: bonds (distance) C4'-P energy: -167.918 bonds (distance) P-C4' energy: -175.262 flat angles C4'-P-C4' energy: -192.362 flat angles P-C4'-P energy: -132.060 tors. eta vs tors. theta energy: -272.056 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -3210.973776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3210.973776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3030.973776 (E_RNA) where: Base-Base interactions energy: -2145.002 where: short stacking energy: -881.212 Base-Backbone interact. energy: -5.922 local terms energy: -880.049804 where: bonds (distance) C4'-P energy: -169.966 bonds (distance) P-C4' energy: -164.314 flat angles C4'-P-C4' energy: -179.886 flat angles P-C4'-P energy: -119.215 tors. eta vs tors. theta energy: -246.668 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -3078.556709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3078.556709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2909.356709 (E_RNA) where: Base-Base interactions energy: -2033.388 where: short stacking energy: -836.903 Base-Backbone interact. energy: -3.904 local terms energy: -872.065096 where: bonds (distance) C4'-P energy: -167.606 bonds (distance) P-C4' energy: -153.833 flat angles C4'-P-C4' energy: -186.299 flat angles P-C4'-P energy: -124.585 tors. eta vs tors. theta energy: -239.743 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -2918.214027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2918.214027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.214027 (E_RNA) where: Base-Base interactions energy: -1950.129 where: short stacking energy: -826.239 Base-Backbone interact. energy: 1.510 local terms energy: -789.594677 where: bonds (distance) C4'-P energy: -127.477 bonds (distance) P-C4' energy: -157.603 flat angles C4'-P-C4' energy: -195.405 flat angles P-C4'-P energy: -106.704 tors. eta vs tors. theta energy: -202.405 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2772.410648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2772.410648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.010648 (E_RNA) where: Base-Base interactions energy: -1779.764 where: short stacking energy: -746.367 Base-Backbone interact. energy: -3.625 local terms energy: -803.621923 where: bonds (distance) C4'-P energy: -156.367 bonds (distance) P-C4' energy: -174.016 flat angles C4'-P-C4' energy: -155.459 flat angles P-C4'-P energy: -117.308 tors. eta vs tors. theta energy: -200.472 Dist. restrs. and SS energy: -185.400 (S_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: 491 Temperature: 1.150000 Total energy: -2685.667899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.667899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.467899 (E_RNA) where: Base-Base interactions energy: -1746.803 where: short stacking energy: -738.760 Base-Backbone interact. energy: -7.035 local terms energy: -753.629654 where: bonds (distance) C4'-P energy: -123.394 bonds (distance) P-C4' energy: -145.330 flat angles C4'-P-C4' energy: -163.994 flat angles P-C4'-P energy: -116.122 tors. eta vs tors. theta energy: -204.789 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2456.883480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.883480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.683480 (E_RNA) where: Base-Base interactions energy: -1547.880 where: short stacking energy: -645.421 Base-Backbone interact. energy: -0.450 local terms energy: -721.352574 where: bonds (distance) C4'-P energy: -146.203 bonds (distance) P-C4' energy: -129.416 flat angles C4'-P-C4' energy: -164.637 flat angles P-C4'-P energy: -112.041 tors. eta vs tors. theta energy: -169.054 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2267.053441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.053441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.053441 (E_RNA) where: Base-Base interactions energy: -1447.829 where: short stacking energy: -627.622 Base-Backbone interact. energy: -1.892 local terms energy: -637.332607 where: bonds (distance) C4'-P energy: -115.289 bonds (distance) P-C4' energy: -132.737 flat angles C4'-P-C4' energy: -135.597 flat angles P-C4'-P energy: -105.156 tors. eta vs tors. theta energy: -148.555 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1726.139388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.139388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.739388 (E_RNA) where: Base-Base interactions energy: -1017.896 where: short stacking energy: -456.962 Base-Backbone interact. energy: 5.234 local terms energy: -528.076781 where: bonds (distance) C4'-P energy: -101.249 bonds (distance) P-C4' energy: -134.744 flat angles C4'-P-C4' energy: -128.059 flat angles P-C4'-P energy: -81.424 tors. eta vs tors. theta energy: -82.600 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1773.000720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.000720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.400720 (E_RNA) where: Base-Base interactions energy: -1051.856 where: short stacking energy: -467.027 Base-Backbone interact. energy: -4.054 local terms energy: -533.490191 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -140.367 flat angles C4'-P-C4' energy: -134.633 flat angles P-C4'-P energy: -62.507 tors. eta vs tors. theta energy: -82.194 Dist. restrs. and SS energy: -183.600 (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: 492 Temperature: 0.900000 Total energy: -3377.582051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3377.582051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3192.182051 (E_RNA) where: Base-Base interactions energy: -2236.005 where: short stacking energy: -955.628 Base-Backbone interact. energy: -1.865 local terms energy: -954.311597 where: bonds (distance) C4'-P energy: -165.693 bonds (distance) P-C4' energy: -170.726 flat angles C4'-P-C4' energy: -201.792 flat angles P-C4'-P energy: -129.909 tors. eta vs tors. theta energy: -286.192 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -3209.274097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3209.274097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3031.074097 (E_RNA) where: Base-Base interactions energy: -2172.171 where: short stacking energy: -912.862 Base-Backbone interact. energy: -0.902 local terms energy: -858.001100 where: bonds (distance) C4'-P energy: -122.587 bonds (distance) P-C4' energy: -161.352 flat angles C4'-P-C4' energy: -185.044 flat angles P-C4'-P energy: -137.499 tors. eta vs tors. theta energy: -251.520 Dist. restrs. and SS energy: -178.200 (S_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: 492 Temperature: 1.000000 Total energy: -3098.204783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.204783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.404783 (E_RNA) where: Base-Base interactions energy: -2054.962 where: short stacking energy: -865.641 Base-Backbone interact. energy: -3.076 local terms energy: -867.366380 where: bonds (distance) C4'-P energy: -157.469 bonds (distance) P-C4' energy: -157.205 flat angles C4'-P-C4' energy: -174.044 flat angles P-C4'-P energy: -137.714 tors. eta vs tors. theta energy: -240.935 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -2928.768206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2928.768206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.968206 (E_RNA) where: Base-Base interactions energy: -1949.061 where: short stacking energy: -818.718 Base-Backbone interact. energy: -3.821 local terms energy: -803.086065 where: bonds (distance) C4'-P energy: -141.183 bonds (distance) P-C4' energy: -160.515 flat angles C4'-P-C4' energy: -174.323 flat angles P-C4'-P energy: -119.623 tors. eta vs tors. theta energy: -207.442 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -2792.593797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2792.593797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.193797 (E_RNA) where: Base-Base interactions energy: -1833.513 where: short stacking energy: -776.964 Base-Backbone interact. energy: -4.335 local terms energy: -769.345172 where: bonds (distance) C4'-P energy: -130.095 bonds (distance) P-C4' energy: -152.782 flat angles C4'-P-C4' energy: -175.661 flat angles P-C4'-P energy: -114.365 tors. eta vs tors. theta energy: -196.443 Dist. restrs. and SS energy: -185.400 (S_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: 492 Temperature: 1.150000 Total energy: -2688.772045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.772045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.372045 (E_RNA) where: Base-Base interactions energy: -1774.930 where: short stacking energy: -733.790 Base-Backbone interact. energy: -0.180 local terms energy: -737.262575 where: bonds (distance) C4'-P energy: -124.504 bonds (distance) P-C4' energy: -137.804 flat angles C4'-P-C4' energy: -169.239 flat angles P-C4'-P energy: -106.175 tors. eta vs tors. theta energy: -199.540 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -2516.407081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.407081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.607081 (E_RNA) where: Base-Base interactions energy: -1604.313 where: short stacking energy: -677.757 Base-Backbone interact. energy: 1.900 local terms energy: -732.193743 where: bonds (distance) C4'-P energy: -151.746 bonds (distance) P-C4' energy: -148.383 flat angles C4'-P-C4' energy: -163.060 flat angles P-C4'-P energy: -101.341 tors. eta vs tors. theta energy: -167.664 Dist. restrs. and SS energy: -181.800 (S_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: 492 Temperature: 1.250000 Total energy: -2279.614295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.614295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.014295 (E_RNA) where: Base-Base interactions energy: -1445.072 where: short stacking energy: -609.393 Base-Backbone interact. energy: 0.537 local terms energy: -651.479403 where: bonds (distance) C4'-P energy: -128.026 bonds (distance) P-C4' energy: -139.957 flat angles C4'-P-C4' energy: -151.018 flat angles P-C4'-P energy: -68.455 tors. eta vs tors. theta energy: -164.024 Dist. restrs. and SS energy: -183.600 (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: 492 Temperature: 1.300000 Total energy: -1855.747671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.747671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.347671 (E_RNA) where: Base-Base interactions energy: -1082.069 where: short stacking energy: -481.317 Base-Backbone interact. energy: -4.339 local terms energy: -583.939231 where: bonds (distance) C4'-P energy: -133.465 bonds (distance) P-C4' energy: -127.071 flat angles C4'-P-C4' energy: -135.264 flat angles P-C4'-P energy: -90.247 tors. eta vs tors. theta energy: -97.892 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -1685.558742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.558742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.158742 (E_RNA) where: Base-Base interactions energy: -972.275 where: short stacking energy: -417.615 Base-Backbone interact. energy: -3.400 local terms energy: -524.483691 where: bonds (distance) C4'-P energy: -113.171 bonds (distance) P-C4' energy: -133.927 flat angles C4'-P-C4' energy: -140.347 flat angles P-C4'-P energy: -71.752 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -3343.385893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3343.385893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3161.585893 (E_RNA) where: Base-Base interactions energy: -2218.190 where: short stacking energy: -938.674 Base-Backbone interact. energy: -5.166 local terms energy: -938.230267 where: bonds (distance) C4'-P energy: -166.260 bonds (distance) P-C4' energy: -151.520 flat angles C4'-P-C4' energy: -205.014 flat angles P-C4'-P energy: -135.642 tors. eta vs tors. theta energy: -279.794 Dist. restrs. and SS energy: -181.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -3152.478110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3152.478110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2976.078110 (E_RNA) where: Base-Base interactions energy: -2118.635 where: short stacking energy: -877.968 Base-Backbone interact. energy: -4.605 local terms energy: -852.838390 where: bonds (distance) C4'-P energy: -161.294 bonds (distance) P-C4' energy: -166.087 flat angles C4'-P-C4' energy: -182.063 flat angles P-C4'-P energy: -109.663 tors. eta vs tors. theta energy: -233.731 Dist. restrs. and SS energy: -176.400 (S_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: 493 Temperature: 1.000000 Total energy: -3098.479901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3098.479901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.679901 (E_RNA) where: Base-Base interactions energy: -2082.370 where: short stacking energy: -891.703 Base-Backbone interact. energy: -1.580 local terms energy: -841.729132 where: bonds (distance) C4'-P energy: -145.194 bonds (distance) P-C4' energy: -138.584 flat angles C4'-P-C4' energy: -194.231 flat angles P-C4'-P energy: -120.997 tors. eta vs tors. theta energy: -242.723 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -2961.330355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2961.330355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2788.530355 (E_RNA) where: Base-Base interactions energy: -1953.408 where: short stacking energy: -800.667 Base-Backbone interact. energy: -1.196 local terms energy: -833.926294 where: bonds (distance) C4'-P energy: -155.352 bonds (distance) P-C4' energy: -163.714 flat angles C4'-P-C4' energy: -181.745 flat angles P-C4'-P energy: -99.584 tors. eta vs tors. theta energy: -233.531 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -2797.599741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2797.599741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.199741 (E_RNA) where: Base-Base interactions energy: -1818.501 where: short stacking energy: -777.754 Base-Backbone interact. energy: -0.177 local terms energy: -793.521688 where: bonds (distance) C4'-P energy: -142.447 bonds (distance) P-C4' energy: -161.658 flat angles C4'-P-C4' energy: -176.987 flat angles P-C4'-P energy: -110.482 tors. eta vs tors. theta energy: -201.948 Dist. restrs. and SS energy: -185.400 (S_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: 493 Temperature: 1.150000 Total energy: -2696.392153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.392153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.192153 (E_RNA) where: Base-Base interactions energy: -1763.873 where: short stacking energy: -759.412 Base-Backbone interact. energy: 1.912 local terms energy: -756.231199 where: bonds (distance) C4'-P energy: -144.685 bonds (distance) P-C4' energy: -159.000 flat angles C4'-P-C4' energy: -169.032 flat angles P-C4'-P energy: -94.547 tors. eta vs tors. theta energy: -188.967 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -2461.050050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.050050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.650050 (E_RNA) where: Base-Base interactions energy: -1586.692 where: short stacking energy: -690.562 Base-Backbone interact. energy: -1.137 local terms energy: -687.820933 where: bonds (distance) C4'-P energy: -108.438 bonds (distance) P-C4' energy: -144.621 flat angles C4'-P-C4' energy: -149.401 flat angles P-C4'-P energy: -115.115 tors. eta vs tors. theta energy: -170.247 Dist. restrs. and SS energy: -185.400 (S_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: 493 Temperature: 1.250000 Total energy: -2312.983556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.983556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.383556 (E_RNA) where: Base-Base interactions energy: -1464.167 where: short stacking energy: -617.002 Base-Backbone interact. energy: -2.070 local terms energy: -663.146899 where: bonds (distance) C4'-P energy: -116.100 bonds (distance) P-C4' energy: -124.825 flat angles C4'-P-C4' energy: -157.693 flat angles P-C4'-P energy: -97.170 tors. eta vs tors. theta energy: -167.359 Dist. restrs. and SS energy: -183.600 (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: 493 Temperature: 1.300000 Total energy: -1842.130072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.130072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.730072 (E_RNA) where: Base-Base interactions energy: -1064.323 where: short stacking energy: -477.450 Base-Backbone interact. energy: -2.443 local terms energy: -589.964092 where: bonds (distance) C4'-P energy: -149.459 bonds (distance) P-C4' energy: -143.404 flat angles C4'-P-C4' energy: -124.858 flat angles P-C4'-P energy: -77.772 tors. eta vs tors. theta energy: -94.471 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -1726.687965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.687965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.087965 (E_RNA) where: Base-Base interactions energy: -1027.452 where: short stacking energy: -477.940 Base-Backbone interact. energy: 1.748 local terms energy: -517.384607 where: bonds (distance) C4'-P energy: -123.327 bonds (distance) P-C4' energy: -110.814 flat angles C4'-P-C4' energy: -132.107 flat angles P-C4'-P energy: -70.099 tors. eta vs tors. theta energy: -81.037 Dist. restrs. and SS energy: -183.600 (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: 494 Temperature: 0.900000 Total energy: -3362.951783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3362.951783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.751783 (E_RNA) where: Base-Base interactions energy: -2228.127 where: short stacking energy: -935.476 Base-Backbone interact. energy: -4.438 local terms energy: -943.187149 where: bonds (distance) C4'-P energy: -155.354 bonds (distance) P-C4' energy: -177.462 flat angles C4'-P-C4' energy: -195.488 flat angles P-C4'-P energy: -139.561 tors. eta vs tors. theta energy: -275.323 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -3154.083780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3154.083780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2979.483780 (E_RNA) where: Base-Base interactions energy: -2088.991 where: short stacking energy: -868.630 Base-Backbone interact. energy: -3.366 local terms energy: -887.127047 where: bonds (distance) C4'-P energy: -151.712 bonds (distance) P-C4' energy: -160.501 flat angles C4'-P-C4' energy: -194.049 flat angles P-C4'-P energy: -134.073 tors. eta vs tors. theta energy: -246.792 Dist. restrs. and SS energy: -174.600 (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: 494 Temperature: 1.000000 Total energy: -3121.872220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3121.872220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2950.872220 (E_RNA) where: Base-Base interactions energy: -2086.339 where: short stacking energy: -855.370 Base-Backbone interact. energy: 0.957 local terms energy: -865.490415 where: bonds (distance) C4'-P energy: -142.515 bonds (distance) P-C4' energy: -157.902 flat angles C4'-P-C4' energy: -182.963 flat angles P-C4'-P energy: -139.515 tors. eta vs tors. theta energy: -242.595 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -2940.182447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2940.182447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.982447 (E_RNA) where: Base-Base interactions energy: -1976.991 where: short stacking energy: -798.362 Base-Backbone interact. energy: 3.877 local terms energy: -788.868675 where: bonds (distance) C4'-P energy: -160.726 bonds (distance) P-C4' energy: -121.537 flat angles C4'-P-C4' energy: -170.500 flat angles P-C4'-P energy: -123.307 tors. eta vs tors. theta energy: -212.799 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -2759.344539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.344539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.144539 (E_RNA) where: Base-Base interactions energy: -1781.390 where: short stacking energy: -752.283 Base-Backbone interact. energy: 0.049 local terms energy: -790.803592 where: bonds (distance) C4'-P energy: -158.224 bonds (distance) P-C4' energy: -172.078 flat angles C4'-P-C4' energy: -165.640 flat angles P-C4'-P energy: -94.318 tors. eta vs tors. theta energy: -200.544 Dist. restrs. and SS energy: -187.200 (S_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: 494 Temperature: 1.150000 Total energy: -2666.489055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.489055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.089055 (E_RNA) where: Base-Base interactions energy: -1733.381 where: short stacking energy: -724.826 Base-Backbone interact. energy: 3.309 local terms energy: -760.016537 where: bonds (distance) C4'-P energy: -149.092 bonds (distance) P-C4' energy: -138.255 flat angles C4'-P-C4' energy: -167.374 flat angles P-C4'-P energy: -111.910 tors. eta vs tors. theta energy: -193.385 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -2474.589542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.589542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.189542 (E_RNA) where: Base-Base interactions energy: -1570.997 where: short stacking energy: -692.725 Base-Backbone interact. energy: -3.425 local terms energy: -723.766842 where: bonds (distance) C4'-P energy: -136.247 bonds (distance) P-C4' energy: -133.252 flat angles C4'-P-C4' energy: -164.787 flat angles P-C4'-P energy: -113.631 tors. eta vs tors. theta energy: -175.850 Dist. restrs. and SS energy: -176.400 (S_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: 494 Temperature: 1.250000 Total energy: -2232.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.001554 (E_RNA) where: Base-Base interactions energy: -1392.829 where: short stacking energy: -586.330 Base-Backbone interact. energy: -2.182 local terms energy: -651.989921 where: bonds (distance) C4'-P energy: -137.694 bonds (distance) P-C4' energy: -152.027 flat angles C4'-P-C4' energy: -142.701 flat angles P-C4'-P energy: -69.473 tors. eta vs tors. theta energy: -150.095 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -2001.406351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.406351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.206351 (E_RNA) where: Base-Base interactions energy: -1204.063 where: short stacking energy: -540.212 Base-Backbone interact. energy: -0.811 local terms energy: -609.332088 where: bonds (distance) C4'-P energy: -144.304 bonds (distance) P-C4' energy: -124.135 flat angles C4'-P-C4' energy: -123.431 flat angles P-C4'-P energy: -94.192 tors. eta vs tors. theta energy: -123.270 Dist. restrs. and SS energy: -187.200 (S_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: 494 Temperature: 1.350000 Total energy: -1699.514682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.514682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.914682 (E_RNA) where: Base-Base interactions energy: -983.470 where: short stacking energy: -426.817 Base-Backbone interact. energy: -0.959 local terms energy: -531.485803 where: bonds (distance) C4'-P energy: -124.900 bonds (distance) P-C4' energy: -133.047 flat angles C4'-P-C4' energy: -125.297 flat angles P-C4'-P energy: -75.584 tors. eta vs tors. theta energy: -72.658 Dist. restrs. and SS energy: -183.600 (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: 495 Temperature: 0.900000 Total energy: -3342.909951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3342.909951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3157.509951 (E_RNA) where: Base-Base interactions energy: -2240.038 where: short stacking energy: -943.267 Base-Backbone interact. energy: -5.991 local terms energy: -911.480284 where: bonds (distance) C4'-P energy: -151.477 bonds (distance) P-C4' energy: -163.198 flat angles C4'-P-C4' energy: -203.514 flat angles P-C4'-P energy: -119.308 tors. eta vs tors. theta energy: -273.984 Dist. restrs. and SS energy: -185.400 (S_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: 495 Temperature: 0.950000 Total energy: -3160.034143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3160.034143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2994.434143 (E_RNA) where: Base-Base interactions energy: -2107.973 where: short stacking energy: -883.830 Base-Backbone interact. energy: -5.640 local terms energy: -880.821352 where: bonds (distance) C4'-P energy: -149.897 bonds (distance) P-C4' energy: -167.878 flat angles C4'-P-C4' energy: -185.073 flat angles P-C4'-P energy: -133.280 tors. eta vs tors. theta energy: -244.694 Dist. restrs. and SS energy: -165.600 (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: 495 Temperature: 1.000000 Total energy: -3105.193971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3105.193971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2925.193971 (E_RNA) where: Base-Base interactions energy: -2064.957 where: short stacking energy: -882.007 Base-Backbone interact. energy: -2.419 local terms energy: -857.817782 where: bonds (distance) C4'-P energy: -159.767 bonds (distance) P-C4' energy: -162.377 flat angles C4'-P-C4' energy: -177.293 flat angles P-C4'-P energy: -117.933 tors. eta vs tors. theta energy: -240.447 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -2960.516569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2960.516569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2793.116569 (E_RNA) where: Base-Base interactions energy: -1968.578 where: short stacking energy: -820.476 Base-Backbone interact. energy: -6.444 local terms energy: -818.094390 where: bonds (distance) C4'-P energy: -141.798 bonds (distance) P-C4' energy: -153.472 flat angles C4'-P-C4' energy: -180.916 flat angles P-C4'-P energy: -111.317 tors. eta vs tors. theta energy: -230.591 Dist. restrs. and SS energy: -167.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -2786.403962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2786.403962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.803962 (E_RNA) where: Base-Base interactions energy: -1790.660 where: short stacking energy: -774.094 Base-Backbone interact. energy: -3.656 local terms energy: -808.487888 where: bonds (distance) C4'-P energy: -157.864 bonds (distance) P-C4' energy: -156.703 flat angles C4'-P-C4' energy: -177.252 flat angles P-C4'-P energy: -114.328 tors. eta vs tors. theta energy: -202.340 Dist. restrs. and SS energy: -183.600 (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: 495 Temperature: 1.150000 Total energy: -2667.467581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.467581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.267581 (E_RNA) where: Base-Base interactions energy: -1735.082 where: short stacking energy: -741.411 Base-Backbone interact. energy: -6.708 local terms energy: -747.477538 where: bonds (distance) C4'-P energy: -124.971 bonds (distance) P-C4' energy: -142.386 flat angles C4'-P-C4' energy: -170.828 flat angles P-C4'-P energy: -114.668 tors. eta vs tors. theta energy: -194.625 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -2514.912485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.912485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.712485 (E_RNA) where: Base-Base interactions energy: -1644.843 where: short stacking energy: -688.475 Base-Backbone interact. energy: -1.420 local terms energy: -690.449496 where: bonds (distance) C4'-P energy: -128.354 bonds (distance) P-C4' energy: -129.859 flat angles C4'-P-C4' energy: -154.121 flat angles P-C4'-P energy: -101.511 tors. eta vs tors. theta energy: -176.605 Dist. restrs. and SS energy: -178.200 (S_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: 495 Temperature: 1.250000 Total energy: -2331.394021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.394021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.994021 (E_RNA) where: Base-Base interactions energy: -1462.824 where: short stacking energy: -661.948 Base-Backbone interact. energy: -2.050 local terms energy: -681.119545 where: bonds (distance) C4'-P energy: -127.761 bonds (distance) P-C4' energy: -131.263 flat angles C4'-P-C4' energy: -129.585 flat angles P-C4'-P energy: -121.320 tors. eta vs tors. theta energy: -171.191 Dist. restrs. and SS energy: -185.400 (S_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: 495 Temperature: 1.300000 Total energy: -1953.169228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.169228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.169228 (E_RNA) where: Base-Base interactions energy: -1202.564 where: short stacking energy: -531.307 Base-Backbone interact. energy: -1.336 local terms energy: -569.269260 where: bonds (distance) C4'-P energy: -131.091 bonds (distance) P-C4' energy: -134.223 flat angles C4'-P-C4' energy: -143.506 flat angles P-C4'-P energy: -56.916 tors. eta vs tors. theta energy: -103.532 Dist. restrs. and SS energy: -180.000 (S_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: 495 Temperature: 1.350000 Total energy: -1777.996579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.996579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.396579 (E_RNA) where: Base-Base interactions energy: -1061.982 where: short stacking energy: -453.725 Base-Backbone interact. energy: -0.742 local terms energy: -540.672541 where: bonds (distance) C4'-P energy: -129.700 bonds (distance) P-C4' energy: -133.567 flat angles C4'-P-C4' energy: -134.213 flat angles P-C4'-P energy: -65.441 tors. eta vs tors. theta energy: -77.752 Dist. restrs. and SS energy: -174.600 (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: 496 Temperature: 0.900000 Total energy: -3347.929869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3347.929869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3160.729869 (E_RNA) where: Base-Base interactions energy: -2238.729 where: short stacking energy: -946.307 Base-Backbone interact. energy: -2.316 local terms energy: -919.685240 where: bonds (distance) C4'-P energy: -160.832 bonds (distance) P-C4' energy: -162.150 flat angles C4'-P-C4' energy: -198.162 flat angles P-C4'-P energy: -123.140 tors. eta vs tors. theta energy: -275.400 Dist. restrs. and SS energy: -187.200 (S_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: 496 Temperature: 0.950000 Total energy: -3147.997456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3147.997456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2975.197456 (E_RNA) where: Base-Base interactions energy: -2095.859 where: short stacking energy: -868.639 Base-Backbone interact. energy: 1.806 local terms energy: -881.144032 where: bonds (distance) C4'-P energy: -151.784 bonds (distance) P-C4' energy: -178.078 flat angles C4'-P-C4' energy: -184.916 flat angles P-C4'-P energy: -127.480 tors. eta vs tors. theta energy: -238.886 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -3066.679020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3066.679020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2888.479020 (E_RNA) where: Base-Base interactions energy: -2040.273 where: short stacking energy: -869.136 Base-Backbone interact. energy: 0.003 local terms energy: -848.209257 where: bonds (distance) C4'-P energy: -153.478 bonds (distance) P-C4' energy: -158.418 flat angles C4'-P-C4' energy: -177.977 flat angles P-C4'-P energy: -127.317 tors. eta vs tors. theta energy: -231.019 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2926.676142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2926.676142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.476142 (E_RNA) where: Base-Base interactions energy: -1903.811 where: short stacking energy: -775.335 Base-Backbone interact. energy: -1.213 local terms energy: -843.452306 where: bonds (distance) C4'-P energy: -160.191 bonds (distance) P-C4' energy: -172.634 flat angles C4'-P-C4' energy: -178.231 flat angles P-C4'-P energy: -123.765 tors. eta vs tors. theta energy: -208.631 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -2785.642138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2785.642138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.042138 (E_RNA) where: Base-Base interactions energy: -1826.507 where: short stacking energy: -789.680 Base-Backbone interact. energy: -3.525 local terms energy: -772.010051 where: bonds (distance) C4'-P energy: -155.841 bonds (distance) P-C4' energy: -151.742 flat angles C4'-P-C4' energy: -165.028 flat angles P-C4'-P energy: -81.394 tors. eta vs tors. theta energy: -218.006 Dist. restrs. and SS energy: -183.600 (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: 496 Temperature: 1.150000 Total energy: -2687.173877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.173877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.973877 (E_RNA) where: Base-Base interactions energy: -1753.403 where: short stacking energy: -775.767 Base-Backbone interact. energy: -2.177 local terms energy: -753.393480 where: bonds (distance) C4'-P energy: -131.155 bonds (distance) P-C4' energy: -146.859 flat angles C4'-P-C4' energy: -157.121 flat angles P-C4'-P energy: -104.303 tors. eta vs tors. theta energy: -213.956 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -2375.137910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.137910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.537910 (E_RNA) where: Base-Base interactions energy: -1497.519 where: short stacking energy: -641.951 Base-Backbone interact. energy: -2.647 local terms energy: -691.372591 where: bonds (distance) C4'-P energy: -123.631 bonds (distance) P-C4' energy: -140.530 flat angles C4'-P-C4' energy: -159.318 flat angles P-C4'-P energy: -92.196 tors. eta vs tors. theta energy: -175.697 Dist. restrs. and SS energy: -183.600 (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: 496 Temperature: 1.250000 Total energy: -2344.618347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.618347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.418347 (E_RNA) where: Base-Base interactions energy: -1477.663 where: short stacking energy: -627.817 Base-Backbone interact. energy: -1.405 local terms energy: -678.350197 where: bonds (distance) C4'-P energy: -127.921 bonds (distance) P-C4' energy: -129.431 flat angles C4'-P-C4' energy: -158.565 flat angles P-C4'-P energy: -107.475 tors. eta vs tors. theta energy: -154.959 Dist. restrs. and SS energy: -187.200 (S_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: 496 Temperature: 1.300000 Total energy: -1898.909737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.909737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.709737 (E_RNA) where: Base-Base interactions energy: -1180.126 where: short stacking energy: -478.103 Base-Backbone interact. energy: 8.247 local terms energy: -539.830504 where: bonds (distance) C4'-P energy: -131.759 bonds (distance) P-C4' energy: -120.688 flat angles C4'-P-C4' energy: -138.266 flat angles P-C4'-P energy: -80.135 tors. eta vs tors. theta energy: -68.982 Dist. restrs. and SS energy: -187.200 (S_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: 496 Temperature: 1.350000 Total energy: -1875.554393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.554393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.554393 (E_RNA) where: Base-Base interactions energy: -1118.353 where: short stacking energy: -488.642 Base-Backbone interact. energy: 3.673 local terms energy: -580.874473 where: bonds (distance) C4'-P energy: -139.016 bonds (distance) P-C4' energy: -123.562 flat angles C4'-P-C4' energy: -139.374 flat angles P-C4'-P energy: -87.030 tors. eta vs tors. theta energy: -91.892 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -3353.873077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3353.873077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3166.673077 (E_RNA) where: Base-Base interactions energy: -2211.161 where: short stacking energy: -926.042 Base-Backbone interact. energy: -1.335 local terms energy: -954.177160 where: bonds (distance) C4'-P energy: -164.808 bonds (distance) P-C4' energy: -173.905 flat angles C4'-P-C4' energy: -192.233 flat angles P-C4'-P energy: -149.793 tors. eta vs tors. theta energy: -273.437 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -3138.831919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3138.831919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2969.631919 (E_RNA) where: Base-Base interactions energy: -2080.772 where: short stacking energy: -853.394 Base-Backbone interact. energy: -4.284 local terms energy: -884.576299 where: bonds (distance) C4'-P energy: -156.801 bonds (distance) P-C4' energy: -161.642 flat angles C4'-P-C4' energy: -192.076 flat angles P-C4'-P energy: -130.387 tors. eta vs tors. theta energy: -243.671 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -3063.784534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3063.784534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2883.784534 (E_RNA) where: Base-Base interactions energy: -2021.472 where: short stacking energy: -852.015 Base-Backbone interact. energy: 0.383 local terms energy: -862.695693 where: bonds (distance) C4'-P energy: -135.910 bonds (distance) P-C4' energy: -173.427 flat angles C4'-P-C4' energy: -181.000 flat angles P-C4'-P energy: -139.546 tors. eta vs tors. theta energy: -232.813 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. 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: -2931.944424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2931.944424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.544424 (E_RNA) where: Base-Base interactions energy: -1928.791 where: short stacking energy: -798.860 Base-Backbone interact. energy: -5.875 local terms energy: -820.878338 where: bonds (distance) C4'-P energy: -143.960 bonds (distance) P-C4' energy: -138.435 flat angles C4'-P-C4' energy: -187.962 flat angles P-C4'-P energy: -133.624 tors. eta vs tors. theta energy: -216.897 Dist. restrs. and SS energy: -176.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -2810.687412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2810.687412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.487412 (E_RNA) where: Base-Base interactions energy: -1832.823 where: short stacking energy: -792.740 Base-Backbone interact. energy: 0.151 local terms energy: -799.816009 where: bonds (distance) C4'-P energy: -142.632 bonds (distance) P-C4' energy: -155.395 flat angles C4'-P-C4' energy: -176.491 flat angles P-C4'-P energy: -118.812 tors. eta vs tors. theta energy: -206.486 Dist. restrs. and SS energy: -178.200 (S_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: 497 Temperature: 1.150000 Total energy: -2627.395560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.395560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.395560 (E_RNA) where: Base-Base interactions energy: -1684.948 where: short stacking energy: -697.453 Base-Backbone interact. energy: -6.919 local terms energy: -755.528188 where: bonds (distance) C4'-P energy: -133.913 bonds (distance) P-C4' energy: -145.831 flat angles C4'-P-C4' energy: -170.408 flat angles P-C4'-P energy: -127.846 tors. eta vs tors. theta energy: -177.530 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -2416.190341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.190341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.990341 (E_RNA) where: Base-Base interactions energy: -1540.406 where: short stacking energy: -639.794 Base-Backbone interact. energy: 0.411 local terms energy: -688.995397 where: bonds (distance) C4'-P energy: -130.640 bonds (distance) P-C4' energy: -159.947 flat angles C4'-P-C4' energy: -157.772 flat angles P-C4'-P energy: -90.294 tors. eta vs tors. theta energy: -150.343 Dist. restrs. and SS energy: -187.200 (S_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: 497 Temperature: 1.250000 Total energy: -2272.468516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.468516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.468516 (E_RNA) where: Base-Base interactions energy: -1386.962 where: short stacking energy: -619.679 Base-Backbone interact. energy: -4.486 local terms energy: -701.021265 where: bonds (distance) C4'-P energy: -142.556 bonds (distance) P-C4' energy: -139.031 flat angles C4'-P-C4' energy: -164.585 flat angles P-C4'-P energy: -106.961 tors. eta vs tors. theta energy: -147.888 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -2070.199520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.199520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.799520 (E_RNA) where: Base-Base interactions energy: -1313.450 where: short stacking energy: -562.400 Base-Backbone interact. energy: -3.843 local terms energy: -567.506888 where: bonds (distance) C4'-P energy: -116.785 bonds (distance) P-C4' energy: -108.015 flat angles C4'-P-C4' energy: -150.416 flat angles P-C4'-P energy: -68.508 tors. eta vs tors. theta energy: -123.784 Dist. restrs. and SS energy: -185.400 (S_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: 497 Temperature: 1.350000 Total energy: -1816.383045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.383045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.783045 (E_RNA) where: Base-Base interactions energy: -1054.129 where: short stacking energy: -502.188 Base-Backbone interact. energy: -4.930 local terms energy: -582.724410 where: bonds (distance) C4'-P energy: -140.607 bonds (distance) P-C4' energy: -132.602 flat angles C4'-P-C4' energy: -127.620 flat angles P-C4'-P energy: -79.353 tors. eta vs tors. theta energy: -102.542 Dist. restrs. and SS energy: -174.600 (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: 498 Temperature: 0.900000 Total energy: -3330.395531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3330.395531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3143.195531 (E_RNA) where: Base-Base interactions energy: -2215.089 where: short stacking energy: -914.863 Base-Backbone interact. energy: -4.021 local terms energy: -924.085427 where: bonds (distance) C4'-P energy: -161.642 bonds (distance) P-C4' energy: -172.414 flat angles C4'-P-C4' energy: -209.008 flat angles P-C4'-P energy: -109.804 tors. eta vs tors. theta energy: -271.217 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -3155.121062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3155.121062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2985.921062 (E_RNA) where: Base-Base interactions energy: -2115.365 where: short stacking energy: -871.652 Base-Backbone interact. energy: -3.176 local terms energy: -867.379718 where: bonds (distance) C4'-P energy: -156.751 bonds (distance) P-C4' energy: -165.347 flat angles C4'-P-C4' energy: -177.372 flat angles P-C4'-P energy: -127.501 tors. eta vs tors. theta energy: -240.409 Dist. restrs. and SS energy: -169.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -3092.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3092.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2914.116879 (E_RNA) where: Base-Base interactions energy: -2069.632 where: short stacking energy: -860.100 Base-Backbone interact. energy: -4.815 local terms energy: -839.669129 where: bonds (distance) C4'-P energy: -136.790 bonds (distance) P-C4' energy: -157.693 flat angles C4'-P-C4' energy: -178.594 flat angles P-C4'-P energy: -120.894 tors. eta vs tors. theta energy: -245.699 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -2921.138007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2921.138007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.138007 (E_RNA) where: Base-Base interactions energy: -1925.566 where: short stacking energy: -785.517 Base-Backbone interact. energy: -6.884 local terms energy: -817.688497 where: bonds (distance) C4'-P energy: -144.165 bonds (distance) P-C4' energy: -166.869 flat angles C4'-P-C4' energy: -177.781 flat angles P-C4'-P energy: -114.977 tors. eta vs tors. theta energy: -213.897 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -2821.991129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2821.991129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.791129 (E_RNA) where: Base-Base interactions energy: -1844.388 where: short stacking energy: -783.512 Base-Backbone interact. energy: 0.828 local terms energy: -791.230819 where: bonds (distance) C4'-P energy: -151.233 bonds (distance) P-C4' energy: -146.534 flat angles C4'-P-C4' energy: -165.882 flat angles P-C4'-P energy: -122.271 tors. eta vs tors. theta energy: -205.311 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -2603.611866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.611866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.411866 (E_RNA) where: Base-Base interactions energy: -1675.194 where: short stacking energy: -698.032 Base-Backbone interact. energy: -7.526 local terms energy: -742.691644 where: bonds (distance) C4'-P energy: -125.736 bonds (distance) P-C4' energy: -150.689 flat angles C4'-P-C4' energy: -183.236 flat angles P-C4'-P energy: -109.159 tors. eta vs tors. theta energy: -173.872 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -2447.716996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.716996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.116996 (E_RNA) where: Base-Base interactions energy: -1547.284 where: short stacking energy: -649.535 Base-Backbone interact. energy: 2.856 local terms energy: -719.689302 where: bonds (distance) C4'-P energy: -124.066 bonds (distance) P-C4' energy: -150.335 flat angles C4'-P-C4' energy: -165.287 flat angles P-C4'-P energy: -103.739 tors. eta vs tors. theta energy: -176.262 Dist. restrs. and SS energy: -183.600 (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: 498 Temperature: 1.250000 Total energy: -2248.098851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.098851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.698851 (E_RNA) where: Base-Base interactions energy: -1408.244 where: short stacking energy: -580.597 Base-Backbone interact. energy: 3.514 local terms energy: -657.968768 where: bonds (distance) C4'-P energy: -103.188 bonds (distance) P-C4' energy: -143.554 flat angles C4'-P-C4' energy: -164.047 flat angles P-C4'-P energy: -98.820 tors. eta vs tors. theta energy: -148.359 Dist. restrs. and SS energy: -185.400 (S_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: 498 Temperature: 1.300000 Total energy: -1980.967631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.967631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.167631 (E_RNA) where: Base-Base interactions energy: -1191.980 where: short stacking energy: -528.112 Base-Backbone interact. energy: -3.598 local terms energy: -603.589275 where: bonds (distance) C4'-P energy: -139.513 bonds (distance) P-C4' energy: -138.867 flat angles C4'-P-C4' energy: -146.575 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -112.318 Dist. restrs. and SS energy: -181.800 (S_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: 498 Temperature: 1.350000 Total energy: -1804.570742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.570742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.970742 (E_RNA) where: Base-Base interactions energy: -1034.178 where: short stacking energy: -443.068 Base-Backbone interact. energy: -0.984 local terms energy: -585.808637 where: bonds (distance) C4'-P energy: -118.780 bonds (distance) P-C4' energy: -153.403 flat angles C4'-P-C4' energy: -146.771 flat angles P-C4'-P energy: -76.881 tors. eta vs tors. theta energy: -89.973 Dist. restrs. and SS energy: -183.600 (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: 499 Temperature: 0.900000 Total energy: -3358.352463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3358.352463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3172.952463 (E_RNA) where: Base-Base interactions energy: -2232.580 where: short stacking energy: -937.840 Base-Backbone interact. energy: -4.205 local terms energy: -936.167254 where: bonds (distance) C4'-P energy: -167.058 bonds (distance) P-C4' energy: -175.179 flat angles C4'-P-C4' energy: -195.856 flat angles P-C4'-P energy: -124.797 tors. eta vs tors. theta energy: -273.277 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -3161.499353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3161.499353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2988.699353 (E_RNA) where: Base-Base interactions energy: -2092.874 where: short stacking energy: -861.810 Base-Backbone interact. energy: 0.827 local terms energy: -896.651510 where: bonds (distance) C4'-P energy: -152.965 bonds (distance) P-C4' energy: -177.982 flat angles C4'-P-C4' energy: -185.625 flat angles P-C4'-P energy: -133.780 tors. eta vs tors. theta energy: -246.301 Dist. restrs. and SS energy: -172.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -3081.394499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3081.394499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2901.394499 (E_RNA) where: Base-Base interactions energy: -2075.821 where: short stacking energy: -869.404 Base-Backbone interact. energy: -4.363 local terms energy: -821.210193 where: bonds (distance) C4'-P energy: -148.995 bonds (distance) P-C4' energy: -152.003 flat angles C4'-P-C4' energy: -173.511 flat angles P-C4'-P energy: -122.081 tors. eta vs tors. theta energy: -224.621 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -2987.104820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2987.104820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2812.504820 (E_RNA) where: Base-Base interactions energy: -1994.283 where: short stacking energy: -830.548 Base-Backbone interact. energy: -6.198 local terms energy: -812.023550 where: bonds (distance) C4'-P energy: -151.540 bonds (distance) P-C4' energy: -147.321 flat angles C4'-P-C4' energy: -175.751 flat angles P-C4'-P energy: -102.992 tors. eta vs tors. theta energy: -234.419 Dist. restrs. and SS energy: -174.600 (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: 499 Temperature: 1.100000 Total energy: -2804.920993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.720993 (E_RNA) where: Base-Base interactions energy: -1851.157 where: short stacking energy: -770.895 Base-Backbone interact. energy: -1.942 local terms energy: -764.622453 where: bonds (distance) C4'-P energy: -139.807 bonds (distance) P-C4' energy: -151.658 flat angles C4'-P-C4' energy: -153.486 flat angles P-C4'-P energy: -105.977 tors. eta vs tors. theta energy: -213.694 Dist. restrs. and SS energy: -187.200 (S_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: 499 Temperature: 1.150000 Total energy: -2632.749248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.749248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.149248 (E_RNA) where: Base-Base interactions energy: -1709.198 where: short stacking energy: -728.722 Base-Backbone interact. energy: -0.247 local terms energy: -748.704390 where: bonds (distance) C4'-P energy: -138.455 bonds (distance) P-C4' energy: -146.889 flat angles C4'-P-C4' energy: -161.359 flat angles P-C4'-P energy: -120.253 tors. eta vs tors. theta energy: -181.749 Dist. restrs. and SS energy: -174.600 (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: 499 Temperature: 1.200000 Total energy: -2420.615337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.615337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.215337 (E_RNA) where: Base-Base interactions energy: -1547.341 where: short stacking energy: -659.836 Base-Backbone interact. energy: -5.723 local terms energy: -682.150998 where: bonds (distance) C4'-P energy: -146.381 bonds (distance) P-C4' energy: -135.431 flat angles C4'-P-C4' energy: -157.643 flat angles P-C4'-P energy: -80.266 tors. eta vs tors. theta energy: -162.430 Dist. restrs. and SS energy: -185.400 (S_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: 499 Temperature: 1.250000 Total energy: -2356.761458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.761458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.161458 (E_RNA) where: Base-Base interactions energy: -1478.055 where: short stacking energy: -662.669 Base-Backbone interact. energy: -2.311 local terms energy: -692.796021 where: bonds (distance) C4'-P energy: -137.975 bonds (distance) P-C4' energy: -148.695 flat angles C4'-P-C4' energy: -142.434 flat angles P-C4'-P energy: -81.050 tors. eta vs tors. theta energy: -182.641 Dist. restrs. and SS energy: -183.600 (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: 499 Temperature: 1.300000 Total energy: -2043.383890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.383890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.183890 (E_RNA) where: Base-Base interactions energy: -1272.873 where: short stacking energy: -540.037 Base-Backbone interact. energy: -4.725 local terms energy: -587.586017 where: bonds (distance) C4'-P energy: -115.800 bonds (distance) P-C4' energy: -135.695 flat angles C4'-P-C4' energy: -144.124 flat angles P-C4'-P energy: -83.979 tors. eta vs tors. theta energy: -107.988 Dist. restrs. and SS energy: -178.200 (S_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: 499 Temperature: 1.350000 Total energy: -1721.540893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.540893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1536.140893 (E_RNA) where: Base-Base interactions energy: -988.069 where: short stacking energy: -442.279 Base-Backbone interact. energy: 0.221 local terms energy: -548.292877 where: bonds (distance) C4'-P energy: -121.798 bonds (distance) P-C4' energy: -135.894 flat angles C4'-P-C4' energy: -142.252 flat angles P-C4'-P energy: -69.071 tors. eta vs tors. theta energy: -79.279 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -3346.061061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3346.061061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3158.861061 (E_RNA) where: Base-Base interactions energy: -2228.052 where: short stacking energy: -925.154 Base-Backbone interact. energy: -1.803 local terms energy: -929.005869 where: bonds (distance) C4'-P energy: -176.164 bonds (distance) P-C4' energy: -165.099 flat angles C4'-P-C4' energy: -196.062 flat angles P-C4'-P energy: -127.015 tors. eta vs tors. theta energy: -264.665 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -3158.294319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3158.294319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2987.294319 (E_RNA) where: Base-Base interactions energy: -2132.760 where: short stacking energy: -888.563 Base-Backbone interact. energy: -4.131 local terms energy: -850.402563 where: bonds (distance) C4'-P energy: -150.633 bonds (distance) P-C4' energy: -143.465 flat angles C4'-P-C4' energy: -190.275 flat angles P-C4'-P energy: -109.459 tors. eta vs tors. theta energy: -256.571 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -3067.205828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3067.205828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2889.005828 (E_RNA) where: Base-Base interactions energy: -2055.643 where: short stacking energy: -854.046 Base-Backbone interact. energy: -3.145 local terms energy: -830.217673 where: bonds (distance) C4'-P energy: -157.375 bonds (distance) P-C4' energy: -149.144 flat angles C4'-P-C4' energy: -171.411 flat angles P-C4'-P energy: -118.293 tors. eta vs tors. theta energy: -233.995 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2974.522339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2974.522339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2794.522339 (E_RNA) where: Base-Base interactions energy: -1996.464 where: short stacking energy: -828.257 Base-Backbone interact. energy: 1.925 local terms energy: -799.983044 where: bonds (distance) C4'-P energy: -145.060 bonds (distance) P-C4' energy: -128.024 flat angles C4'-P-C4' energy: -170.572 flat angles P-C4'-P energy: -119.675 tors. eta vs tors. theta energy: -236.653 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -2804.785665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2804.785665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.385665 (E_RNA) where: Base-Base interactions energy: -1828.116 where: short stacking energy: -785.377 Base-Backbone interact. energy: -2.376 local terms energy: -788.892949 where: bonds (distance) C4'-P energy: -135.591 bonds (distance) P-C4' energy: -147.025 flat angles C4'-P-C4' energy: -181.996 flat angles P-C4'-P energy: -106.619 tors. eta vs tors. theta energy: -217.662 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -2703.419200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.419200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.219200 (E_RNA) where: Base-Base interactions energy: -1758.285 where: short stacking energy: -758.861 Base-Backbone interact. energy: -1.966 local terms energy: -764.968460 where: bonds (distance) C4'-P energy: -142.970 bonds (distance) P-C4' energy: -157.093 flat angles C4'-P-C4' energy: -159.991 flat angles P-C4'-P energy: -112.876 tors. eta vs tors. theta energy: -192.039 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2390.182376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.182376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.582376 (E_RNA) where: Base-Base interactions energy: -1509.671 where: short stacking energy: -635.320 Base-Backbone interact. energy: -2.374 local terms energy: -694.537814 where: bonds (distance) C4'-P energy: -133.794 bonds (distance) P-C4' energy: -131.497 flat angles C4'-P-C4' energy: -156.430 flat angles P-C4'-P energy: -104.355 tors. eta vs tors. theta energy: -168.463 Dist. restrs. and SS energy: -183.600 (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: 500 Temperature: 1.250000 Total energy: -2261.795797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.795797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.395797 (E_RNA) where: Base-Base interactions energy: -1406.837 where: short stacking energy: -617.691 Base-Backbone interact. energy: -2.682 local terms energy: -666.876974 where: bonds (distance) C4'-P energy: -117.966 bonds (distance) P-C4' energy: -134.501 flat angles C4'-P-C4' energy: -168.680 flat angles P-C4'-P energy: -96.412 tors. eta vs tors. theta energy: -149.318 Dist. restrs. and SS energy: -185.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -2050.931258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.931258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.331258 (E_RNA) where: Base-Base interactions energy: -1265.872 where: short stacking energy: -541.930 Base-Backbone interact. energy: -1.487 local terms energy: -599.972701 where: bonds (distance) C4'-P energy: -126.912 bonds (distance) P-C4' energy: -130.385 flat angles C4'-P-C4' energy: -142.401 flat angles P-C4'-P energy: -86.912 tors. eta vs tors. theta energy: -113.362 Dist. restrs. and SS energy: -183.600 (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: 500 Temperature: 1.350000 Total energy: -1712.116533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.116533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.116533 (E_RNA) where: Base-Base interactions energy: -999.098 where: short stacking energy: -454.993 Base-Backbone interact. energy: -3.523 local terms energy: -529.496040 where: bonds (distance) C4'-P energy: -124.662 bonds (distance) P-C4' energy: -131.331 flat angles C4'-P-C4' energy: -116.961 flat angles P-C4'-P energy: -74.034 tors. eta vs tors. theta energy: -82.508 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -3362.352233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3362.352233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3175.152233 (E_RNA) where: Base-Base interactions energy: -2234.024 where: short stacking energy: -931.220 Base-Backbone interact. energy: 0.865 local terms energy: -941.992830 where: bonds (distance) C4'-P energy: -162.754 bonds (distance) P-C4' energy: -182.440 flat angles C4'-P-C4' energy: -185.347 flat angles P-C4'-P energy: -137.719 tors. eta vs tors. theta energy: -273.733 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -3184.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3184.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -3013.447439 (E_RNA) where: Base-Base interactions energy: -2140.254 where: short stacking energy: -906.552 Base-Backbone interact. energy: -6.997 local terms energy: -866.196615 where: bonds (distance) C4'-P energy: -151.576 bonds (distance) P-C4' energy: -144.276 flat angles C4'-P-C4' energy: -186.725 flat angles P-C4'-P energy: -128.555 tors. eta vs tors. theta energy: -255.065 Dist. restrs. and SS energy: -171.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -3064.707707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -3064.707707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2884.707707 (E_RNA) where: Base-Base interactions energy: -2071.565 where: short stacking energy: -849.753 Base-Backbone interact. energy: 0.320 local terms energy: -813.462603 where: bonds (distance) C4'-P energy: -147.810 bonds (distance) P-C4' energy: -155.938 flat angles C4'-P-C4' energy: -180.015 flat angles P-C4'-P energy: -96.238 tors. eta vs tors. theta energy: -233.462 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -2973.267625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2973.267625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2798.667625 (E_RNA) where: Base-Base interactions energy: -1959.559 where: short stacking energy: -827.137 Base-Backbone interact. energy: -6.080 local terms energy: -833.028338 where: bonds (distance) C4'-P energy: -164.957 bonds (distance) P-C4' energy: -153.554 flat angles C4'-P-C4' energy: -169.176 flat angles P-C4'-P energy: -109.858 tors. eta vs tors. theta energy: -235.483 Dist. restrs. and SS energy: -174.600 (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: 501 Temperature: 1.100000 Total energy: -2819.595669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2819.595669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.395669 (E_RNA) where: Base-Base interactions energy: -1864.530 where: short stacking energy: -794.793 Base-Backbone interact. energy: -5.628 local terms energy: -762.236838 where: bonds (distance) C4'-P energy: -129.057 bonds (distance) P-C4' energy: -155.124 flat angles C4'-P-C4' energy: -172.529 flat angles P-C4'-P energy: -100.389 tors. eta vs tors. theta energy: -205.138 Dist. restrs. and SS energy: -187.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -2625.479632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.479632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.279632 (E_RNA) where: Base-Base interactions energy: -1731.091 where: short stacking energy: -710.002 Base-Backbone interact. energy: -4.537 local terms energy: -711.651280 where: bonds (distance) C4'-P energy: -128.930 bonds (distance) P-C4' energy: -129.762 flat angles C4'-P-C4' energy: -156.536 flat angles P-C4'-P energy: -104.996 tors. eta vs tors. theta energy: -191.428 Dist. restrs. and SS energy: -178.200 (S_DIST_RNA) chem. 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: -2400.183725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.183725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.983725 (E_RNA) where: Base-Base interactions energy: -1541.049 where: short stacking energy: -649.278 Base-Backbone interact. energy: -2.920 local terms energy: -678.014653 where: bonds (distance) C4'-P energy: -147.378 bonds (distance) P-C4' energy: -127.017 flat angles C4'-P-C4' energy: -162.605 flat angles P-C4'-P energy: -91.319 tors. eta vs tors. theta energy: -149.696 Dist. restrs. and SS energy: -178.200 (S_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: 501 Temperature: 1.250000 Total energy: -2235.080057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.080057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.880057 (E_RNA) where: Base-Base interactions energy: -1376.010 where: short stacking energy: -599.842 Base-Backbone interact. energy: -0.984 local terms energy: -679.885380 where: bonds (distance) C4'-P energy: -140.030 bonds (distance) P-C4' energy: -134.812 flat angles C4'-P-C4' energy: -159.113 flat angles P-C4'-P energy: -91.056 tors. eta vs tors. theta energy: -154.874 Dist. restrs. and SS energy: -178.200 (S_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: -1994.185472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.185472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.585472 (E_RNA) where: Base-Base interactions energy: -1225.359 where: short stacking energy: -543.621 Base-Backbone interact. energy: -0.311 local terms energy: -584.915928 where: bonds (distance) C4'-P energy: -122.716 bonds (distance) P-C4' energy: -133.577 flat angles C4'-P-C4' energy: -124.496 flat angles P-C4'-P energy: -90.861 tors. eta vs tors. theta energy: -113.267 Dist. restrs. and SS energy: -183.600 (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: 501 Temperature: 1.350000 Total energy: -1635.997189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.997189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.997189 (E_RNA) where: Base-Base interactions energy: -924.578 where: short stacking energy: -424.663 Base-Backbone interact. energy: -2.305 local terms energy: -529.114809 where: bonds (distance) C4'-P energy: -107.657 bonds (distance) P-C4' energy: -127.732 flat angles C4'-P-C4' energy: -135.180 flat angles P-C4'-P energy: -82.047 tors. eta vs tors. theta energy: -76.498 Dist. restrs. and SS energy: -180.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 6 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 117873573 moves confirmed later: 126919809 all moves confirmed: 244793382 percent of confirmed moves: 30.599173 current total energy: -3231.989747 recalc. total energy: -3231.989747 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 132058529 moves confirmed later: 145354648 all moves confirmed: 277413177 percent of confirmed moves: 34.676647 current total energy: -3038.463050 recalc. total energy: -3038.463050 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 133870995 moves confirmed later: 147189543 all moves confirmed: 281060538 percent of confirmed moves: 35.132567 current total energy: -2895.520229 recalc. total energy: -2895.520229 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 122476218 moves confirmed later: 132261067 all moves confirmed: 254737285 percent of confirmed moves: 31.842161 current total energy: -2846.456168 recalc. total energy: -2846.456168 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 169294211 moves confirmed later: 191806778 all moves confirmed: 361100989 percent of confirmed moves: 45.137624 current total energy: -2651.906558 recalc. total energy: -2651.906558 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 142324405 moves confirmed later: 157202272 all moves confirmed: 299526677 percent of confirmed moves: 37.440835 current total energy: -2497.068511 recalc. total energy: -2497.068511 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 149863744 moves confirmed later: 167294587 all moves confirmed: 317158331 percent of confirmed moves: 39.644791 current total energy: -2294.805031 recalc. total energy: -2294.805031 replica 9 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 222001565 moves confirmed later: 263661946 all moves confirmed: 485663511 percent of confirmed moves: 60.707939 current total energy: -2190.124110 recalc. total energy: -2190.124110 replica 2 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 195550378 moves confirmed later: 227014696 all moves confirmed: 422565074 percent of confirmed moves: 52.820634 current total energy: -1784.518166 recalc. total energy: -1784.518166 replica 10 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 261353538 moves confirmed later: 314885150 all moves confirmed: 576238688 percent of confirmed moves: 72.029836 current total energy: -1527.247380 recalc. total energy: -1527.247380 out arg RESULTS//1/seq3rossoft-1764027e_01 Time of doing 8000000 iterations: 58759.951 seconds